Download raw data (including filtered results)
Reference structure matches:
A1--Cu--fcc = mp-1096861, oqmd-1214514
A15--beta-W = oqmd-1214959, oqmd-1280370
A2--W--bcc = oqmd-1215137
A3'--alpha-La--double-hcp = mp-1183591, oqmd-1215405
A3--Mg--hcp = mp-94, oqmd-593871, oqmd-594050, oqmd-594525, oqmd-598515, oqmd-616212, oqmd-636839, oqmd-1215315
A4--C--dc = oqmd-1215494
A5--beta-Sn = oqmd-1215583
A6--In--bct = oqmd-1215672
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
A1--Cu--fcc | dynamic | -1.133 | -1.133 | 4.518 | 4.518 | 4.518 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | dynamic | -1.133 | -1.133 | 3.1947 | 3.1947 | 5.2169 | 90.0 | 90.0 | 120.0 |
A3'--alpha-La--double-hcp | box | -1.133 | -1.133 | 3.1947 | 3.1947 | 10.4339 | 90.0 | 90.0 | 120.0 |
oqmd-1216028 | static | -1.133 | -1.133 | 3.1946 | 3.1946 | 23.4773 | 90.0 | 90.0 | 120.0 |
oqmd-1215226 | box | -1.1303 | -1.1303 | 3.2347 | 5.4618 | 5.217 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | static | -1.0753 | -1.0753 | 3.5593 | 3.5593 | 3.5593 | 90.0 | 90.0 | 90.0 |
oqmd-1214870 | dynamic | -1.0657 | -1.0657 | 7.8455 | 7.8455 | 7.8455 | 90.0 | 90.0 | 90.0 |
oqmd-1214870 | box | -1.0622 | -1.0622 | 7.8332 | 7.8332 | 7.8332 | 90.0 | 90.0 | 90.0 |
oqmd-1214781 | dynamic | -1.0471 | -1.0471 | 11.0795 | 11.0795 | 11.0795 | 90.0 | 90.0 | 90.0 |
oqmd-1214781 | box | -1.032 | -1.032 | 11.0691 | 11.0691 | 11.0691 | 90.0 | 90.0 | 90.0 |
A7--alpha-As | box | -0.9886 | -0.9886 | 4.9924 | 4.9924 | 6.3397 | 90.0 | 90.0 | 120.0 |
oqmd-1214692 | dynamic | -0.9828 | -0.9828 | 5.0584 | 8.526 | 5.3898 | 90.0 | 90.0 | 90.0 |
oqmd-1214692 | box | -0.9803 | -0.9803 | 4.9936 | 8.8149 | 5.2555 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -0.9686 | -0.9686 | 5.7494 | 5.7494 | 3.0379 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | dynamic | -0.9583 | -0.9583 | 3.0079 | 3.0079 | 3.0079 | 90.0 | 90.0 | 90.0 |
A15--beta-W | static | -0.9525 | -0.9525 | 5.6722 | 5.6722 | 5.6722 | 90.0 | 90.0 | 90.0 |
oqmd-1277934 | dynamic | -0.9379 | -0.9379 | 14.4363 | 14.4363 | 14.4363 | 90.0 | 90.0 | 90.0 |
oqmd-1277934 | box | -0.9302 | -0.9302 | 14.376 | 14.376 | 14.376 | 90.0 | 90.0 | 90.0 |
oqmd-1215761 | box | -0.9046 | -0.9046 | 3.7034 | 3.7034 | 6.388 | 90.0 | 90.0 | 120.0 |
A4--C--dc | dynamic | -0.8757 | -0.8757 | 6.6271 | 6.6271 | 6.6271 | 90.0 | 90.0 | 90.0 |
oqmd-1215939 | box | -0.7797 | -0.7797 | 5.0157 | 5.0157 | 6.0158 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-11299 | dynamic | -0.8321 | -0.8321 | 3.2178 | 3.2178 | 13.6924 | 90.0 | 90.0 | 90.0 |
mp-11299 | box | -0.827 | -0.827 | 3.2317 | 3.2317 | 13.4686 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | static | -0.6791 | -0.6791 | 6.7418 | 6.7418 | 6.7418 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.2523 | -1.2523 | 7.0555 | 7.0555 | 7.0555 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.2844 | -1.2844 | 7.1485 | 7.1485 | 7.1485 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.265 | -1.265 | 7.3882 | 7.3882 | 7.3882 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -0.7221 | -0.7221 | 7.1776 | 7.1776 | 7.1776 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1120762 | box | -1.8242 | -1.8242 | 4.0351 | 4.0351 | 5.9923 | 90.0 | 90.0 | 120.0 |
C1--CaF2--fluorite | static | -1.7795 | -1.7795 | 6.8166 | 6.8166 | 6.8166 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1226934 | box | -2.6347 | -2.6347 | 4.2048 | 4.2048 | 6.8547 | 90.0 | 90.0 | 120.0 |
L2_1--AlCu2Mn--heusler | static | -1.789 | -1.789 | 7.1585 | 7.1585 | 7.1585 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1226950 | box | -2.4143 | -2.4143 | 4.3395 | 4.3395 | 7.1517 | 90.0 | 90.0 | 120.0 |
L2_1--AlCu2Mn--heusler | static | -1.668 | -1.668 | 7.3155 | 7.3155 | 7.3155 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.2928 | -1.2928 | 7.1289 | 7.1289 | 7.1289 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -1.76 | -1.76 | 6.9248 | 6.9248 | 6.9248 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1226952 | dynamic | -2.3354 | -2.3354 | 4.4174 | 4.4174 | 6.299 | 90.0 | 90.0 | 90.0 |
mp-1226952 | box | -2.3353 | -2.3353 | 4.4176 | 4.4176 | 6.2977 | 90.0 | 90.0 | 90.0 |
mp-1226940 | dynamic | -2.329 | -2.329 | 4.4239 | 4.4239 | 21.757 | 90.0 | 90.0 | 120.0 |
mp-1226939 | box | -2.3289 | -2.3289 | 4.4276 | 4.4276 | 7.2407 | 90.0 | 90.0 | 120.0 |
mp-1226940 | box | -2.3288 | -2.3288 | 4.4273 | 4.4273 | 21.7239 | 90.0 | 90.0 | 120.0 |
L2_1--AlCu2Mn--heusler | static | -1.7148 | -1.7148 | 7.4063 | 7.4063 | 7.4063 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.3296 | -1.3296 | 7.2266 | 7.2266 | 7.2266 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -1.6281 | -1.6281 | 7.2141 | 7.2141 | 7.2141 | 90.0 | 90.0 | 90.0 |
oqmd-1232276 | box | -1.4657 | -1.4657 | 7.0115 | 7.0115 | 4.6799 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.3189 | -1.3189 | 7.4464 | 7.4464 | 7.4464 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -0.8266 | -0.8266 | 6.9031 | 6.9031 | 6.9031 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1226878 | box | -0.927 | -0.927 | 3.2113 | 3.2113 | 10.5305 | 90.0 | 90.0 | 120.0 |
mp-1183661 | dynamic | -0.8602 | -0.8602 | 6.412 | 6.412 | 5.241 | 90.0 | 90.0 | 120.0 |
L1_2--AuCu3 | dynamic | -0.8596 | -0.8596 | 4.5345 | 4.5345 | 4.5345 | 90.0 | 90.0 | 90.0 |
mp-1183661 | box | -0.8595 | -0.8595 | 6.413 | 6.413 | 5.2351 | 90.0 | 90.0 | 120.0 |
D0_3--BiF3 | dynamic | -0.8403 | -0.8403 | 7.1327 | 7.1327 | 7.1327 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -0.6645 | -0.6645 | 5.6951 | 5.6951 | 5.6951 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | static | -1.4592 | -1.4592 | 7.0754 | 7.0754 | 7.0754 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | box | -1.4475 | -1.4475 | 4.5017 | 4.5017 | 4.5017 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.3257 | -1.3257 | 5.6448 | 5.6448 | 5.6448 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1078780 | dynamic | -2.8254 | -2.8254 | 5.7318 | 5.7318 | 5.7318 | 90.0 | 90.0 | 90.0 |
mp-1078780 | box | -2.8179 | -2.8179 | 5.7334 | 5.7334 | 5.7334 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1183665 | static | -1.506 | -1.506 | 4.8929 | 4.8929 | 7.8362 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -1.5052 | -1.5052 | 7.1716 | 7.1716 | 7.1716 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -1.4839 | -1.4839 | 4.5721 | 4.5721 | 4.5721 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | box | -1.3685 | -1.3685 | 5.7406 | 5.7406 | 5.7406 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1232349 | dynamic | -2.1367 | -2.1367 | 22.4312 | 10.0392 | 8.3588 | 90.0 | 100.6 | 90.0 |
mp-1232349 | box | -1.8947 | -1.8947 | 22.1035 | 10.057 | 8.5859 | 90.0 | 101.7 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1078597 | dynamic | -2.5547 | -2.5547 | 5.9551 | 5.9551 | 5.9551 | 90.0 | 90.0 | 90.0 |
mp-1078597 | box | -2.5489 | -2.5489 | 5.9585 | 5.9585 | 5.9585 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
D0_3--BiF3 = oqmd-313598
L1_2--AuCu3 = oqmd-346784
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | dynamic | -1.4791 | -1.4791 | 7.4101 | 7.4101 | 7.4101 | 90.0 | 90.0 | 90.0 |
oqmd-322298 | static | -1.4521 | -1.4521 | 6.7139 | 6.7139 | 5.3544 | 90.0 | 90.0 | 120.0 |
oqmd-322298 | box | -1.4517 | -1.4517 | 6.7086 | 6.7086 | 5.3634 | 90.0 | 90.0 | 120.0 |
L1_2--AuCu3 | static | -1.4156 | -1.4156 | 4.7209 | 4.7209 | 4.7209 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.3488 | -1.3488 | 5.968 | 5.968 | 5.968 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L1_2--AuCu3 | static | -0.953 | -0.953 | 4.5747 | 4.5747 | 4.5747 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -0.9407 | -0.9407 | 7.1947 | 7.1947 | 7.1947 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -0.7783 | -0.7783 | 5.758 | 5.758 | 5.758 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1226897 | dynamic | -2.3659 | -2.3659 | 4.282 | 4.282 | 34.9809 | 90.0 | 90.0 | 120.0 |
mp-1226897 | box | -2.3657 | -2.3657 | 4.286 | 4.286 | 34.9163 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1226768 | dynamic | -2.426 | -2.426 | 4.343 | 8.7131 | 6.1648 | 90.0 | 90.0 | 90.0 |
mp-1226768 | box | -2.4258 | -2.4258 | 4.3439 | 8.7118 | 6.1642 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1226783 | dynamic | -2.2546 | -2.2546 | 4.4965 | 9.0105 | 6.38 | 90.0 | 90.0 | 90.0 |
mp-1226783 | box | -2.2543 | -2.2543 | 4.4955 | 9.0157 | 6.3775 | 90.0 | 90.0 | 90.0 |
mp-1226811 | dynamic | -2.2482 | -2.2482 | 4.5006 | 4.5006 | 44.2337 | 90.0 | 90.0 | 120.0 |
mp-1226811 | box | -2.2479 | -2.2479 | 4.5043 | 4.5043 | 44.1584 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1226820 | dynamic | -2.6238 | -2.6238 | 4.1889 | 4.1889 | 30.1694 | 90.0 | 90.0 | 90.0 |
mp-1226820 | box | -2.6234 | -2.6234 | 4.188 | 4.188 | 30.1887 | 90.0 | 90.0 | 90.0 |
mp-1227016 | box | -2.6086 | -2.6086 | 7.296 | 4.2042 | 34.5218 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1226846 | dynamic | -2.2612 | -2.2612 | 4.4797 | 4.4797 | 55.2357 | 90.0 | 90.0 | 120.0 |
mp-1226846 | box | -2.26 | -2.26 | 4.4815 | 4.4815 | 55.2087 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
B3--ZnS--cubic-zinc-blende | dynamic | -0.7 | -0.7 | 6.128 | 6.128 | 6.128 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | static | -0.6788 | -0.6788 | 3.2282 | 3.2282 | 4.5711 | 90.0 | 90.0 | 90.0 |
B2--CsCl | dynamic | -0.6349 | -0.6349 | 3.5426 | 3.5426 | 3.5426 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | dynamic | -0.6124 | -0.6124 | 5.8843 | 5.8843 | 5.8843 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1226757 | box | -0.6576 | -0.6576 | 3.2734 | 5.5069 | 16.2816 | 90.0 | 90.0 | 90.0 |
mp-30488 | dynamic | -0.6557 | -0.6557 | 3.253 | 3.253 | 13.5942 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -0.6083 | -0.6083 | 6.8167 | 6.8167 | 6.8167 | 90.0 | 90.0 | 90.0 |
mp-30488 | box | -0.5652 | -0.5652 | 3.8545 | 3.8545 | 9.906 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.1049 | -1.1049 | 6.8651 | 6.8651 | 6.8651 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.0837 | -1.0837 | 7.0317 | 7.0317 | 7.0317 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.0586 | -1.0586 | 7.309 | 7.309 | 7.309 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -0.6394 | -0.6394 | 7.0732 | 7.0732 | 7.0732 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
D0_3--BiF3 = mp-1183639
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1183652 | static | -0.5967 | -0.5967 | 6.5064 | 6.5064 | 5.3035 | 90.0 | 90.0 | 120.0 |
mp-1183652 | box | -0.5967 | -0.5967 | 6.5066 | 6.5066 | 5.303 | 90.0 | 90.0 | 120.0 |
mp-1183650 | dynamic | -0.5964 | -0.5964 | 4.5988 | 4.5988 | 9.1984 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -0.5963 | -0.5963 | 4.5989 | 4.5989 | 4.5989 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -0.5405 | -0.5405 | 7.2925 | 7.2925 | 7.2925 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | box | -0.358 | -0.358 | 5.8519 | 5.8519 | 5.8519 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1120716 | dynamic | -1.71 | -1.71 | 6.4645 | 6.4645 | 6.4645 | 90.0 | 90.0 | 90.0 |
mp-1120716 | box | -1.7097 | -1.7097 | 6.4647 | 6.4647 | 6.4647 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1226731 | dynamic | -1.8949 | -1.8949 | 4.2957 | 4.2957 | 30.4074 | 90.0 | 90.0 | 90.0 |
mp-1226731 | box | -1.8948 | -1.8948 | 4.2951 | 4.2951 | 30.4174 | 90.0 | 90.0 | 90.0 |
mp-1226756 | box | -1.5869 | -1.5869 | 4.1295 | 4.1295 | 50.2649 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.8292 | -1.8292 | 7.0063 | 7.0063 | 7.0063 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1181848 | box | -1.8511 | -1.8511 | 7.7553 | 7.7553 | 5.9929 | 90.0 | 90.0 | 90.0 |
mp-1077144 | static | -0.8987 | -0.8987 | 11.3203 | 11.3203 | 4.7097 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1226729 | dynamic | -2.1304 | -2.1304 | 4.288 | 4.288 | 6.0727 | 90.0 | 90.0 | 90.0 |
mp-1226733 | dynamic | -2.1304 | -2.1304 | 4.2888 | 4.2888 | 21.0276 | 90.0 | 90.0 | 120.0 |
mp-1226729 | box | -2.1302 | -2.1302 | 4.2864 | 4.2864 | 6.0777 | 90.0 | 90.0 | 90.0 |
mp-1226733 | box | -2.1302 | -2.1302 | 4.2912 | 4.2912 | 21.0061 | 90.0 | 90.0 | 120.0 |
L2_1--AlCu2Mn--heusler | static | -1.7363 | -1.7363 | 7.1951 | 7.1951 | 7.1951 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1226741 | dynamic | -1.866 | -1.866 | 4.5747 | 4.5747 | 22.4051 | 90.0 | 90.0 | 120.0 |
mp-1226741 | box | -1.8657 | -1.8657 | 4.5748 | 4.5748 | 22.4062 | 90.0 | 90.0 | 120.0 |
L2_1--AlCu2Mn--heusler | static | -1.608 | -1.608 | 7.6069 | 7.6069 | 7.6069 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -0.7156 | -0.7156 | 7.1631 | 7.1631 | 7.1631 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
B1--NaCl--rock-salt = mp-370
B3--ZnS--cubic-zinc-blende = mp-2469
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-672 | dynamic | -2.763 | -2.763 | 4.126 | 4.126 | 6.7377 | 90.0 | 90.0 | 120.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -2.763 | -2.763 | 5.835 | 5.835 | 5.835 | 90.0 | 90.0 | 90.0 |
mp-672 | box | -2.7627 | -2.7627 | 4.1321 | 4.1321 | 6.7177 | 90.0 | 90.0 | 120.0 |
mp-1021511 | box | -2.3237 | -2.3237 | 4.5009 | 4.5009 | 3.1287 | 90.0 | 90.0 | 120.0 |
B1--NaCl--rock-salt | static | -1.9745 | -1.9745 | 5.8291 | 5.8291 | 5.8291 | 90.0 | 90.0 | 90.0 |
mp-1181862 | box | -1.9744 | -1.9744 | 4.1223 | 5.8281 | 4.1215 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -1.9007 | -1.9007 | 3.5607 | 3.5607 | 3.5607 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1095440 | static | -2.2013 | -2.2013 | 6.637 | 6.637 | 6.637 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | static | -2.0724 | -2.0724 | 6.8647 | 6.8647 | 6.8647 | 90.0 | 90.0 | 90.0 |
mp-1095440 | box | -0.9451 | -0.9451 | 7.1584 | 7.1584 | 7.1584 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.8792 | -1.8792 | 7.0609 | 7.0609 | 7.0609 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.8525 | -1.8525 | 7.1691 | 7.1691 | 7.1691 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-971712 | dynamic | -2.9032 | -2.9032 | 4.0005 | 4.0005 | 5.5377 | 90.0 | 90.0 | 90.0 |
mp-971712 | box | -2.8999 | -2.8999 | 4.0131 | 4.0131 | 5.5183 | 90.0 | 90.0 | 90.0 |
mp-1215475 | box | -2.8877 | -2.8877 | 3.9652 | 3.9652 | 6.5279 | 90.0 | 90.0 | 120.0 |
L2_1--AlCu2Mn--heusler | static | -2.0059 | -2.0059 | 6.9348 | 6.9348 | 6.9348 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | static | -2.3028 | -2.3028 | 7.2521 | 7.2521 | 7.2521 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -2.2837 | -2.2837 | 4.6063 | 4.6063 | 4.6063 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.8809 | -1.8809 | 5.7522 | 5.7522 | 5.7522 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-981379 | dynamic | -2.9908 | -2.9908 | 5.5244 | 5.5244 | 5.5244 | 90.0 | 90.0 | 90.0 |
mp-981379 | box | -2.9898 | -2.9898 | 5.5313 | 5.5313 | 5.5313 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1215784 | dynamic | -2.999 | -2.999 | 3.9123 | 3.9123 | 31.2696 | 90.0 | 90.0 | 120.0 |
mp-1215784 | box | -2.9896 | -2.9896 | 3.8773 | 3.8773 | 31.9311 | 90.0 | 90.0 | 120.0 |
mp-1215578 | box | -2.599 | -2.599 | 3.7378 | 3.7378 | 46.5678 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.8127 | -1.8127 | 7.1518 | 7.1518 | 7.1518 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1215630 | dynamic | -2.7164 | -2.7164 | 4.0397 | 20.1289 | 5.6935 | 90.0 | 90.0 | 90.0 |
mp-1215630 | box | -2.712 | -2.712 | 4.0413 | 20.1908 | 5.6839 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.6862 | -1.6862 | 7.5069 | 7.5069 | 7.5069 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.3491 | -1.3491 | 6.7641 | 6.7641 | 6.7641 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
B1--NaCl--rock-salt = mp-1055
B3--ZnS--cubic-zinc-blende = mp-2691
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
B3--ZnS--cubic-zinc-blende | dynamic | -2.523 | -2.523 | 6.05 | 6.05 | 6.05 | 90.0 | 90.0 | 90.0 |
mp-1070 | box | -2.5229 | -2.5229 | 4.2818 | 4.2818 | 6.9737 | 90.0 | 90.0 | 120.0 |
B1--NaCl--rock-salt | static | -1.9385 | -1.9385 | 5.9606 | 5.9606 | 5.9606 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -1.8782 | -1.8782 | 3.6414 | 3.6414 | 3.6414 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -1.9821 | -1.9821 | 7.0224 | 7.0224 | 7.0224 | 90.0 | 90.0 | 90.0 |
mp-1095493 | box | -1.3638 | -1.3638 | 7.1929 | 7.1929 | 7.1929 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.771 | -1.771 | 7.3225 | 7.3225 | 7.3225 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
L2_1--AlCu2Mn--heusler = mp-1215427
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1017534 | dynamic | -2.5943 | -2.5943 | 4.1484 | 4.1484 | 5.8366 | 90.0 | 90.0 | 90.0 |
mp-1017534 | box | -2.5903 | -2.5903 | 4.1554 | 4.1554 | 5.8153 | 90.0 | 90.0 | 90.0 |
mp-1215486 | dynamic | -2.5886 | -2.5886 | 4.147 | 4.147 | 20.2064 | 90.0 | 90.0 | 120.0 |
mp-1215451 | box | -2.5863 | -2.5863 | 4.1342 | 4.1342 | 6.7823 | 90.0 | 90.0 | 120.0 |
mp-1215486 | box | -2.586 | -2.586 | 4.1336 | 4.1336 | 20.3533 | 90.0 | 90.0 | 120.0 |
L2_1--AlCu2Mn--heusler | static | -1.8857 | -1.8857 | 7.1037 | 7.1037 | 7.1037 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L1_2--AuCu3 | static | -2.0475 | -2.0475 | 4.7095 | 4.7095 | 4.7095 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -2.0256 | -2.0256 | 7.4161 | 7.4161 | 7.4161 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.6823 | -1.6823 | 5.8907 | 5.8907 | 5.8907 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1079034 | dynamic | -2.6422 | -2.6422 | 5.7608 | 5.7608 | 5.7608 | 90.0 | 90.0 | 90.0 |
mp-1079034 | box | -2.6406 | -2.6406 | 5.763 | 5.763 | 5.763 | 90.0 | 90.0 | 90.0 |
mp-1215531 | dynamic | -2.639 | -2.639 | 4.0842 | 8.1387 | 11.506 | 90.0 | 90.0 | 90.0 |
mp-1215531 | box | -2.6377 | -2.6377 | 4.0772 | 8.1654 | 11.5 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1215624 | dynamic | -2.6498 | -2.6498 | 4.0695 | 4.0695 | 28.6253 | 90.0 | 90.0 | 90.0 |
mp-1215624 | box | -2.6475 | -2.6475 | 4.073 | 4.073 | 28.5774 | 90.0 | 90.0 | 90.0 |
mp-1215652 | dynamic | -2.6467 | -2.6467 | 4.069 | 4.069 | 49.5719 | 90.0 | 90.0 | 120.0 |
mp-1215652 | box | -2.6418 | -2.6418 | 4.0542 | 4.0542 | 49.9769 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.6696 | -1.6696 | 7.5705 | 7.5705 | 7.5705 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1215527 | dynamic | -2.3557 | -2.3557 | 4.2651 | 4.2651 | 21.203 | 90.0 | 90.0 | 120.0 |
mp-1215527 | box | -2.3532 | -2.3532 | 4.2495 | 4.2495 | 21.3716 | 90.0 | 90.0 | 120.0 |
mp-1215504 | box | -2.3509 | -2.3509 | 4.2393 | 4.2393 | 7.1572 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.3008 | -1.3008 | 6.9496 | 6.9496 | 6.9496 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
B1--NaCl--rock-salt = mp-2388, oqmd-31332, oqmd-1106410
B2--CsCl = oqmd-307225
B3--ZnS--cubic-zinc-blende = mp-406, oqmd-6118, oqmd-1219111
L1_0--AuCu = oqmd-338767
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
oqmd-19425 | dynamic | -2.178 | -2.178 | 4.5806 | 4.5806 | 7.4802 | 90.0 | 90.0 | 120.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -2.178 | -2.178 | 6.478 | 6.478 | 6.478 | 90.0 | 90.0 | 90.0 |
oqmd-19425 | box | -2.178 | -2.178 | 4.5801 | 4.5801 | 7.4813 | 90.0 | 90.0 | 120.0 |
mp-12779 | box | -2.178 | -2.178 | 4.5798 | 4.5798 | 7.483 | 90.0 | 90.0 | 120.0 |
mp-685146 | box | -2.1687 | -2.1687 | 4.5887 | 7.9293 | 7.4693 | 90.0 | 90.0 | 90.0 |
mp-1492 | box | -1.8477 | -1.8477 | 4.578 | 4.578 | 10.596 | 90.0 | 90.0 | 120.0 |
B1--NaCl--rock-salt | static | -1.8089 | -1.8089 | 6.2694 | 6.2694 | 6.2694 | 90.0 | 90.0 | 90.0 |
oqmd-23317 | box | -1.8064 | -1.8064 | 6.2658 | 6.2784 | 6.2347 | 90.0 | 90.0 | 90.0 |
mp-1066480 | box | -1.8061 | -1.8061 | 6.2648 | 6.2797 | 6.235 | 90.0 | 90.0 | 90.0 |
mp-1226722 | static | -1.8031 | -1.8031 | 5.6951 | 5.6951 | 3.5266 | 90.0 | 90.0 | 90.0 |
oqmd-122537 | box | -1.7959 | -1.7959 | 6.1372 | 6.5549 | 5.89 | 90.0 | 90.0 | 90.0 |
oqmd-1228790 | static | -1.7955 | -1.7955 | 4.3357 | 4.3357 | 3.8731 | 90.0 | 90.0 | 120.0 |
mp-1008471 | box | -1.7818 | -1.7818 | 5.9442 | 7.1401 | 5.8669 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -1.7755 | -1.7755 | 3.8502 | 3.8502 | 3.8502 | 90.0 | 90.0 | 90.0 |
oqmd-12385 | box | -1.775 | -1.775 | 4.4105 | 4.4105 | 10.8644 | 90.0 | 90.0 | 120.0 |
oqmd-1219625 | box | -1.6904 | -1.6904 | 5.5898 | 3.6861 | 5.6334 | 90.0 | 90.0 | 90.0 |
oqmd-18789 | box | -1.5148 | -1.5148 | 3.2959 | 5.7753 | 3.3554 | 90.0 | 90.0 | 90.0 |
mp-12581 | box | -1.4877 | -1.4877 | 3.291 | 6.1612 | 3.291 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -1.8551 | -1.8551 | 7.4526 | 7.4526 | 7.4526 | 90.0 | 90.0 | 90.0 |
oqmd-1280882 | box | -1.6981 | -1.6981 | 7.3265 | 7.3265 | 7.3265 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-971837 | dynamic | -2.2643 | -2.2643 | 6.283 | 6.283 | 12.5898 | 90.0 | 90.0 | 90.0 |
mp-971837 | box | -2.2622 | -2.2622 | 6.2798 | 6.2798 | 12.6095 | 90.0 | 90.0 | 90.0 |
mp-1215406 | dynamic | -2.2557 | -2.2557 | 4.4479 | 4.4479 | 21.7242 | 90.0 | 90.0 | 120.0 |
mp-1215406 | box | -2.2551 | -2.2551 | 4.4376 | 4.4376 | 21.84 | 90.0 | 90.0 | 120.0 |
L2_1--AlCu2Mn--heusler | static | -1.7435 | -1.7435 | 7.5183 | 7.5183 | 7.5183 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
D0_3--BiF3 = oqmd-311756
L1_2--AuCu3 = oqmd-348626
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
oqmd-324140 | static | -1.8884 | -1.8884 | 7.114 | 7.114 | 5.7376 | 90.0 | 90.0 | 120.0 |
D0_3--BiF3 | static | -1.8833 | -1.8833 | 7.8934 | 7.8934 | 7.8934 | 90.0 | 90.0 | 90.0 |
oqmd-301214 | static | -1.8793 | -1.8793 | 5.2919 | 5.2919 | 8.9203 | 90.0 | 90.0 | 90.0 |
oqmd-301214 | box | -1.8784 | -1.8784 | 5.3871 | 5.3871 | 8.5523 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -1.856 | -1.856 | 5.0136 | 5.0136 | 5.0136 | 90.0 | 90.0 | 90.0 |
oqmd-324140 | box | -1.8083 | -1.8083 | 7.1789 | 7.1789 | 5.6661 | 90.0 | 90.0 | 120.0 |
A15--Cr3Si | static | -1.6214 | -1.6214 | 6.2582 | 6.2582 | 6.2582 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1232381 | dynamic | -1.6846 | -1.6846 | 8.4692 | 5.7895 | 8.236 | 90.0 | 116.8 | 90.0 |
mp-1232381 | box | -1.5121 | -1.5121 | 6.7322 | 7.477 | 7.2335 | 90.0 | 116.1 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.3512 | -1.3512 | 7.2475 | 7.2475 | 7.2475 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
B3--ZnS--cubic-zinc-blende | dynamic | -0.98 | -0.98 | 6.29 | 6.29 | 6.29 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -0.8365 | -0.8365 | 6.0239 | 6.0239 | 6.0239 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | static | -0.8208 | -0.8208 | 3.42 | 3.42 | 4.089 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | box | -0.8184 | -0.8184 | 3.2779 | 3.2779 | 4.4184 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -0.8122 | -0.8122 | 3.6268 | 3.6268 | 3.6268 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | dynamic | -0.7436 | -0.7436 | 6.9558 | 6.9558 | 6.9558 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | static | -0.8039 | -0.8039 | 6.8967 | 6.8967 | 6.8967 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -0.7507 | -0.7507 | 5.6498 | 5.6498 | 5.6498 | 90.0 | 90.0 | 90.0 |
mp-981200 | box | -0.7012 | -0.7012 | 4.2489 | 4.2489 | 9.27 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | box | -0.6726 | -0.6726 | 4.383 | 4.383 | 4.383 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
A15--beta-W = mp-1184657
A2--W--bcc = mp-1017981
A3'--alpha-La--double-hcp = mp-1184709
A3--Mg--hcp = mp-1184554
A5--beta-Sn = mp-1184591
A6--In--bct = mp-569289
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
A3'--alpha-La--double-hcp | box | -0.606 | -0.606 | 3.264 | 3.264 | 10.6602 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | dynamic | -0.606 | -0.606 | 3.264 | 3.264 | 5.3301 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | dynamic | -0.606 | -0.606 | 4.616 | 4.616 | 4.616 | 90.0 | 90.0 | 90.0 |
A6--In--bct | dynamic | -0.554 | -0.554 | 3.9404 | 3.9404 | 3.2747 | 90.0 | 90.0 | 90.0 |
mp-1184766 | dynamic | -0.5433 | -0.5433 | 8.0489 | 8.0489 | 8.0489 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | static | -0.508 | -0.508 | 3.6905 | 3.6905 | 3.6905 | 90.0 | 90.0 | 90.0 |
mp-10861 | static | -0.4863 | -0.4863 | 5.2373 | 5.2373 | 3.1519 | 90.0 | 90.0 | 120.0 |
Ah--alpha-Po--sc | dynamic | -0.435 | -0.435 | 3.1616 | 3.1616 | 3.1616 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | dynamic | -0.4345 | -0.4345 | 6.1026 | 6.1026 | 3.1801 | 90.0 | 90.0 | 90.0 |
mp-1096992 | dynamic | -0.4112 | -0.4112 | 7.3551 | 7.3551 | 5.1733 | 90.0 | 90.0 | 90.0 |
mp-121 | box | -0.4095 | -0.4095 | 3.7448 | 3.7448 | 6.9779 | 90.0 | 90.0 | 120.0 |
mp-611219 | static | -0.37 | -0.37 | 5.5609 | 3.2106 | 8.9317 | 90.0 | 102.9 | 90.0 |
mp-611219 | dynamic | -0.37 | -0.37 | 5.5609 | 3.2106 | 8.8857 | 90.0 | 101.5 | 90.0 |
A15--beta-W | static | -0.3694 | -0.3694 | 5.8821 | 5.8821 | 5.8821 | 90.0 | 90.0 | 90.0 |
A4--C--dc | dynamic | -0.3515 | -0.3515 | 7.1514 | 7.1514 | 7.1514 | 90.0 | 90.0 | 90.0 |
mp-1224431 | box | -0.3113 | -0.3113 | 10.4411 | 22.1768 | 12.7938 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -1.4815 | -1.4815 | 6.6121 | 6.6121 | 6.6121 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1223907 | dynamic | -1.8673 | -1.8673 | 4.217 | 4.217 | 5.9795 | 90.0 | 90.0 | 90.0 |
mp-1223907 | box | -1.8672 | -1.8672 | 4.2178 | 4.2178 | 5.9802 | 90.0 | 90.0 | 90.0 |
L2_1--AlCu2Mn--heusler | static | -1.5372 | -1.5372 | 6.8913 | 6.8913 | 6.8913 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1223955 | dynamic | -1.7416 | -1.7416 | 4.3273 | 4.3273 | 21.4707 | 90.0 | 90.0 | 120.0 |
mp-1223955 | box | -1.7411 | -1.7411 | 4.3161 | 4.3161 | 21.5785 | 90.0 | 90.0 | 120.0 |
L2_1--AlCu2Mn--heusler | static | -1.3448 | -1.3448 | 7.055 | 7.055 | 7.055 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.1114 | -1.1114 | 6.8287 | 6.8287 | 6.8287 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | dynamic | -1.3449 | -1.3449 | 6.786 | 6.786 | 6.786 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1223932 | dynamic | -1.6328 | -1.6328 | 4.4318 | 4.4318 | 21.7544 | 90.0 | 90.0 | 120.0 |
mp-1223932 | box | -1.6322 | -1.6322 | 4.4293 | 4.4293 | 21.7845 | 90.0 | 90.0 | 120.0 |
mp-1223922 | box | -1.4227 | -1.4227 | 4.0396 | 4.0396 | 22.2514 | 90.0 | 90.0 | 120.0 |
L2_1--AlCu2Mn--heusler | static | -1.347 | -1.347 | 7.1868 | 7.1868 | 7.1868 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.0641 | -1.0641 | 6.9784 | 6.9784 | 6.9784 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | dynamic | -1.2115 | -1.2115 | 7.0725 | 7.0725 | 7.0725 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.0139 | -1.0139 | 7.1875 | 7.1875 | 7.1875 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | dynamic | -0.6456 | -0.6456 | 6.7398 | 6.7398 | 6.7398 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L1_2--AuCu3 | static | -0.8465 | -0.8465 | 4.4237 | 4.4237 | 4.4237 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -0.8225 | -0.8225 | 7.0285 | 7.0285 | 7.0285 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -0.6371 | -0.6371 | 5.538 | 5.538 | 5.538 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L1_2--AuCu3 | static | -0.9611 | -0.9611 | 4.512 | 4.512 | 4.512 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -0.8983 | -0.8983 | 7.1464 | 7.1464 | 7.1464 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -0.7406 | -0.7406 | 5.6666 | 5.6666 | 5.6666 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L1_2--AuCu3 | static | -1.0105 | -1.0105 | 4.6397 | 4.6397 | 4.6397 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -0.9626 | -0.9626 | 7.3278 | 7.3278 | 7.3278 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -0.821 | -0.821 | 5.865 | 5.865 | 5.865 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
D0_3--BiF3 = mp-971757
L1_2--AuCu3 = mp-971803
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-971767 | static | -0.5832 | -0.5832 | 4.5615 | 4.5615 | 9.1154 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -0.5828 | -0.5828 | 4.5604 | 4.5604 | 4.5604 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -0.5229 | -0.5229 | 7.2376 | 7.2376 | 7.2376 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -0.3271 | -0.3271 | 5.769 | 5.769 | 5.769 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1215660 | dynamic | -1.7076 | -1.7076 | 4.509 | 4.509 | 55.3879 | 90.0 | 90.0 | 120.0 |
mp-1215660 | box | -1.707 | -1.707 | 4.5033 | 4.5033 | 55.5453 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
B1--NaCl--rock-salt = mp-10764
B3--ZnS--cubic-zinc-blende = mp-1123
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
B3--ZnS--cubic-zinc-blende | dynamic | -2.004 | -2.004 | 5.858 | 5.858 | 5.858 | 90.0 | 90.0 | 90.0 |
mp-973676 | box | -2.004 | -2.004 | 4.1433 | 4.1433 | 6.7607 | 90.0 | 90.0 | 120.0 |
B2--CsCl | static | -1.8532 | -1.8532 | 3.4303 | 3.4303 | 3.4303 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -1.7389 | -1.7389 | 5.5656 | 5.5656 | 5.5656 | 90.0 | 90.0 | 90.0 |
mp-9252 | box | -0.8484 | -0.8484 | 4.5 | 4.5 | 11.4926 | 90.0 | 90.0 | 120.0 |
mp-634 | box | -0.8483 | -0.8483 | 4.5061 | 4.5061 | 11.5158 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -2.0555 | -2.0555 | 6.6602 | 6.6602 | 6.6602 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.8516 | -1.8516 | 6.8965 | 6.8965 | 6.8965 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.83 | -1.83 | 6.9833 | 6.9833 | 6.9833 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1215447 | dynamic | -2.5183 | -2.5183 | 3.9998 | 3.9998 | 19.3266 | 90.0 | 90.0 | 120.0 |
mp-1215447 | box | -2.5127 | -2.5127 | 3.9607 | 3.9607 | 19.7373 | 90.0 | 90.0 | 120.0 |
L2_1--AlCu2Mn--heusler | static | -2.131 | -2.131 | 6.7625 | 6.7625 | 6.7625 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | dynamic | -2.2184 | -2.2184 | 7.1377 | 7.1377 | 7.1377 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -2.1153 | -2.1153 | 4.5364 | 4.5364 | 4.5364 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | box | -1.7523 | -1.7523 | 5.6383 | 5.6383 | 5.6383 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.6767 | -1.6767 | 7.0479 | 7.0479 | 7.0479 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.5282 | -1.5282 | 7.4067 | 7.4067 | 7.4067 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.5041 | -1.5041 | 6.5268 | 6.5268 | 6.5268 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
B1--NaCl--rock-salt = mp-957
B3--ZnS--cubic-zinc-blende = mp-820
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
B3--ZnS--cubic-zinc-blende | dynamic | -1.738 | -1.738 | 6.084 | 6.084 | 6.084 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -1.6042 | -1.6042 | 3.5414 | 3.5414 | 3.5414 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -1.5004 | -1.5004 | 5.7932 | 5.7932 | 5.7932 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -1.7385 | -1.7385 | 6.8748 | 6.8748 | 6.8748 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.6142 | -1.6142 | 7.182 | 7.182 | 7.182 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1215466 | dynamic | -2.1955 | -2.1955 | 4.1452 | 4.1452 | 20.382 | 90.0 | 90.0 | 120.0 |
mp-1215466 | box | -2.194 | -2.194 | 4.1334 | 4.1334 | 20.502 | 90.0 | 90.0 | 120.0 |
L2_1--AlCu2Mn--heusler | static | -1.7982 | -1.7982 | 6.9816 | 6.9816 | 6.9816 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | static | -1.8475 | -1.8475 | 7.3373 | 7.3373 | 7.3373 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -1.838 | -1.838 | 4.6523 | 4.6523 | 4.6523 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.4709 | -1.4709 | 5.8028 | 5.8028 | 5.8028 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.4981 | -1.4981 | 7.4748 | 7.4748 | 7.4748 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.347 | -1.347 | 6.768 | 6.768 | 6.768 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
B1--NaCl--rock-salt = mp-1811
B2--CsCl = mp-13141
B3--ZnS--cubic-zinc-blende = mp-2730
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
B3--ZnS--cubic-zinc-blende | dynamic | -1.554 | -1.554 | 6.46 | 6.46 | 6.46 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -1.4239 | -1.4239 | 3.7556 | 3.7556 | 3.7556 | 90.0 | 90.0 | 90.0 |
mp-1223902 | static | -1.3728 | -1.3728 | 5.6712 | 5.6712 | 3.475 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -1.3393 | -1.3393 | 6.1196 | 6.1196 | 6.1196 | 90.0 | 90.0 | 90.0 |
mp-1507 | box | -1.318 | -1.318 | 5.9695 | 6.4398 | 5.8127 | 90.0 | 90.0 | 90.0 |
mp-358 | box | -0.8885 | -0.8885 | 5.3783 | 5.3783 | 7.8685 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -1.5728 | -1.5728 | 7.3205 | 7.3205 | 7.3205 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1215403 | dynamic | -1.951 | -1.951 | 4.4249 | 4.4249 | 6.3168 | 90.0 | 90.0 | 90.0 |
mp-1215403 | box | -1.9483 | -1.9483 | 4.4267 | 4.4267 | 6.314 | 90.0 | 90.0 | 90.0 |
mp-1215476 | dynamic | -1.9465 | -1.9465 | 4.4333 | 4.4333 | 21.7719 | 90.0 | 90.0 | 120.0 |
mp-1215476 | box | -1.9458 | -1.9458 | 4.4274 | 4.4274 | 21.8381 | 90.0 | 90.0 | 120.0 |
L2_1--AlCu2Mn--heusler | static | -1.5931 | -1.5931 | 7.4249 | 7.4249 | 7.4249 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | dynamic | -1.6893 | -1.6893 | 7.8181 | 7.8181 | 7.8181 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -1.6055 | -1.6055 | 4.9602 | 4.9602 | 4.9602 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.3774 | -1.3774 | 6.174 | 6.174 | 6.174 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.3204 | -1.3204 | 7.0831 | 7.0831 | 7.0831 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
B3--ZnS--cubic-zinc-blende | dynamic | -0.78 | -0.78 | 5.93 | 5.93 | 5.93 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -0.6539 | -0.6539 | 5.7448 | 5.7448 | 5.7448 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -0.6396 | -0.6396 | 3.4939 | 3.4939 | 3.4939 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -0.5895 | -0.5895 | 6.5183 | 6.5183 | 6.5183 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-972095 | dynamic | -0.8824 | -0.8824 | 6.4744 | 6.4744 | 4.4793 | 90.0 | 90.0 | 120.0 |
mp-972095 | box | -0.8126 | -0.8126 | 6.1469 | 6.1469 | 4.6479 | 90.0 | 90.0 | 120.0 |
mp-1215602 | box | -0.8076 | -0.8076 | 9.4506 | 3.0371 | 5.427 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -0.7975 | -0.7975 | 6.6652 | 6.6652 | 6.6652 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -0.7413 | -0.7413 | 4.2082 | 4.2082 | 4.2082 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -0.6531 | -0.6531 | 5.4519 | 5.4519 | 5.4519 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
A1--Cu--fcc = mp-684673, oqmd-1214566
A15--beta-W = oqmd-1215011
A2--W--bcc = mp-1063988, oqmd-676672, oqmd-1215189
A3'--alpha-La--double-hcp = oqmd-1215457
A3--Mg--hcp = oqmd-1215367
A4--C--dc = oqmd-1215546
A5--beta-Sn = oqmd-1215635
A6--In--bct = oqmd-1215724
Ah--alpha-Po--sc = mp-10869
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
A1--Cu--fcc | dynamic | -2.845 | -2.845 | 4.686 | 4.686 | 4.686 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | dynamic | -2.845 | -2.845 | 3.3135 | 3.3135 | 10.8219 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | box | -2.845 | -2.845 | 3.3135 | 3.3135 | 5.4109 | 90.0 | 90.0 | 120.0 |
oqmd-1216083 | dynamic | -2.845 | -2.845 | 3.3135 | 3.3135 | 24.3492 | 90.0 | 90.0 | 120.0 |
A2--W--bcc | dynamic | -2.79 | -2.79 | 3.6839 | 3.6839 | 3.6839 | 90.0 | 90.0 | 90.0 |
oqmd-1214922 | dynamic | -2.7323 | -2.7323 | 8.124 | 8.124 | 8.124 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | dynamic | -2.7151 | -2.7151 | 4.4526 | 4.4526 | 3.5046 | 90.0 | 90.0 | 120.0 |
A4--C--dc | dynamic | -2.6962 | -2.6962 | 6.6605 | 6.6605 | 6.6605 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -2.6899 | -2.6899 | 5.8697 | 5.8697 | 3.1436 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | dynamic | -2.6851 | -2.6851 | 4.3985 | 4.3985 | 7.0759 | 90.0 | 90.0 | 120.0 |
oqmd-1214744 | dynamic | -2.6799 | -2.6799 | 5.4065 | 8.1997 | 5.6452 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | dynamic | -2.6602 | -2.6602 | 3.0844 | 3.0844 | 3.0844 | 90.0 | 90.0 | 90.0 |
oqmd-3213 | dynamic | -2.6322 | -2.6322 | 7.2151 | 12.8576 | 22.9 | 90.0 | 90.0 | 90.0 |
mp-555760 | dynamic | -2.6179 | -2.6179 | 7.7394 | 7.7394 | 4.7437 | 90.0 | 90.0 | 120.0 |
oqmd-5012 | dynamic | -2.6078 | -2.6078 | 5.7675 | 9.6204 | 13.3589 | 90.0 | 90.0 | 90.0 |
oqmd-6968 | dynamic | -2.5896 | -2.5896 | 21.5702 | 10.1864 | 9.1547 | 90.0 | 100.1 | 90.0 |
oqmd-3448 | dynamic | -2.5806 | -2.5806 | 14.9657 | 7.0958 | 21.0511 | 90.0 | 130.7 | 90.0 |
oqmd-11535 | dynamic | -2.5736 | -2.5736 | 16.5931 | 9.1002 | 18.5894 | 90.0 | 90.0 | 90.0 |
oqmd-11536 | dynamic | -2.569 | -2.569 | 13.6862 | 13.2522 | 18.9514 | 90.0 | 105.7 | 90.0 |
oqmd-675622 | dynamic | -2.5611 | -2.5611 | 11.3894 | 11.9132 | 11.4904 | 90.0 | 97.4 | 90.0 |
mp-561513 | dynamic | -2.5145 | -2.5145 | 5.622 | 10.6082 | 16.1347 | 96.7 | 91.8 | 98.9 |
oqmd-1214833 | dynamic | -2.5142 | -2.5142 | 12.3774 | 12.3774 | 12.3774 | 90.0 | 90.0 | 90.0 |
oqmd-3214 | dynamic | -2.5102 | -2.5102 | 22.5141 | 12.9842 | 9.0906 | 90.0 | 90.0 | 90.0 |
mp-77 | dynamic | -2.5002 | -2.5002 | 12.2828 | 13.4735 | 27.0017 | 90.0 | 90.0 | 90.0 |
mp-583072 | dynamic | -2.4919 | -2.4919 | 14.37 | 13.5435 | 20.438 | 90.0 | 115.9 | 90.0 |
A7--alpha-As | box | -2.4873 | -2.4873 | 4.618 | 4.618 | 9.4339 | 90.0 | 90.0 | 120.0 |
mp-83 | dynamic | -2.4872 | -2.4872 | 16.6818 | 7.163 | 22.9153 | 90.0 | 133.2 | 90.0 |
oqmd-5346 | dynamic | -2.4863 | -2.4863 | 11.9739 | 11.9739 | 5.1755 | 90.0 | 90.0 | 120.0 |
mp-558964 | dynamic | -2.477 | -2.477 | 20.4461 | 14.9049 | 9.0906 | 90.0 | 90.0 | 90.0 |
A15--beta-W | static | -2.4758 | -2.4758 | 5.8715 | 5.8715 | 5.8715 | 90.0 | 90.0 | 90.0 |
mp-556269 | dynamic | -2.4753 | -2.4753 | 9.0325 | 15.0291 | 19.7651 | 90.0 | 101.8 | 90.0 |
oqmd-2392 | dynamic | -2.4584 | -2.4584 | 11.982 | 7.7678 | 17.2271 | 90.0 | 132.9 | 90.0 |
mp-557869 | dynamic | -2.4552 | -2.4552 | 11.5096 | 12.2277 | 12.7851 | 90.0 | 90.6 | 90.0 |
mp-557376 | dynamic | -2.4502 | -2.4502 | 13.0572 | 11.6345 | 9.1152 | 90.0 | 105.7 | 90.0 |
mp-555915 | dynamic | -2.4231 | -2.4231 | 8.5896 | 12.5805 | 23.2904 | 90.0 | 90.0 | 90.0 |
mp-557031 | dynamic | -2.4044 | -2.4044 | 23.499 | 10.3569 | 11.3005 | 90.0 | 117.9 | 90.0 |
mp-557488 | dynamic | -2.3391 | -2.3391 | 11.409 | 8.4267 | 18.942 | 90.0 | 123.1 | 90.0 |
mp-561370 | dynamic | -2.3298 | -2.3298 | 16.8934 | 9.443 | 20.366 | 90.0 | 90.0 | 90.0 |
oqmd-1215100 | box | -2.3168 | -2.3168 | 3.7479 | 4.8859 | 16.1593 | 90.0 | 90.0 | 90.0 |
mp-1179641 | box | -2.1284 | -2.1284 | 7.743 | 3.1378 | 8.0421 | 90.0 | 117.7 | 90.0 |
oqmd-1216083 | static | -2.064 | -2.064 | 4.4942 | 4.4942 | 21.0284 | 90.0 | 90.0 | 120.0 |
mp-1179643 | dynamic | -2.0222 | -2.0222 | 7.4294 | 6.6605 | 4.7097 | 90.0 | 92.9 | 90.0 |
oqmd-1214744 | box | -1.9954 | -1.9954 | 4.5971 | 12.7308 | 5.5318 | 90.0 | 90.0 | 90.0 |
A6--In--bct | dynamic | -1.9359 | -1.9359 | 3.0448 | 3.0448 | 7.2869 | 90.0 | 90.0 | 90.0 |
A6--In--bct | static | -1.9359 | -1.9359 | 3.0448 | 3.0448 | 7.278 | 90.0 | 90.0 | 90.0 |
oqmd-1216083 | box | -1.8204 | -1.8204 | 3.79 | 3.79 | 28.9401 | 90.0 | 90.0 | 120.0 |
mp-1179639 | static | -1.613 | -1.613 | 9.6295 | 3.0276 | 9.6629 | 90.0 | 93.1 | 90.0 |
mp-1064933 | static | -1.613 | -1.613 | 9.0652 | 9.0652 | 3.0276 | 90.0 | 90.0 | 90.0 |
oqmd-1214922 | box | -1.6107 | -1.6107 | 11.0645 | 11.0645 | 11.0645 | 90.0 | 90.0 | 90.0 |
oqmd-3214 | box | -1.4736 | -1.4736 | 30.0854 | 24.4178 | 5.7165 | 90.0 | 90.0 | 90.0 |
oqmd-675622 | static | -1.3481 | -1.3481 | 15.4529 | 15.4336 | 15.707 | 90.0 | 96.1 | 90.0 |
mp-557869 | static | -1.3481 | -1.3481 | 16.5787 | 16.2069 | 16.6084 | 90.0 | 98.3 | 90.0 |
mp-77 | static | -1.3481 | -1.3481 | 17.219 | 20.6745 | 35.6352 | 90.0 | 90.0 | 90.0 |
mp-1196831 | static | -1.3481 | -1.3481 | 20.2028 | 13.8921 | 26.2659 | 90.0 | 112.3 | 90.0 |
mp-994911 | box | -1.3481 | -1.3481 | 23.7179 | 23.7179 | 28.4149 | 90.0 | 90.0 | 90.0 |
mp-77 | box | -1.3481 | -1.3481 | 17.2177 | 20.6686 | 35.6081 | 90.0 | 90.0 | 90.0 |
mp-557869 | box | -1.3481 | -1.3481 | 16.5595 | 16.2217 | 16.5851 | 90.0 | 98.4 | 90.0 |
oqmd-5286 | box | -1.3481 | -1.3481 | 15.0354 | 18.449 | 34.8556 | 90.0 | 90.0 | 90.0 |
oqmd-2065 | box | -1.348 | -1.348 | 11.7121 | 18.5277 | 13.2208 | 90.0 | 122.8 | 90.0 |
oqmd-26737 | box | -1.348 | -1.348 | 15.4192 | 15.4156 | 15.6007 | 90.0 | 96.2 | 90.0 |
oqmd-675622 | box | -1.348 | -1.348 | 15.4002 | 15.4288 | 15.6476 | 90.0 | 96.0 | 90.0 |
mp-558014 | box | -1.348 | -1.348 | 7.9563 | 13.4169 | 21.8733 | 90.0 | 90.0 | 90.0 |
oqmd-5012 | box | -1.3478 | -1.3478 | 6.7439 | 12.9229 | 20.79 | 90.0 | 90.0 | 90.0 |
oqmd-24931 | box | -1.3469 | -1.3469 | 7.7766 | 14.0391 | 20.6838 | 95.6 | 99.4 | 100.9 |
oqmd-3213 | box | -1.3468 | -1.3468 | 10.6949 | 16.0933 | 30.4077 | 90.0 | 90.0 | 90.0 |
mp-557376 | box | -1.3465 | -1.3465 | 18.8076 | 15.3243 | 12.5723 | 90.0 | 107.1 | 90.0 |
oqmd-6967 | box | -1.3463 | -1.3463 | 18.1628 | 14.8275 | 11.6153 | 90.0 | 109.0 | 90.0 |
mp-556269 | box | -1.3457 | -1.3457 | 11.7456 | 20.7647 | 27.0136 | 90.0 | 102.1 | 90.0 |
mp-561370 | box | -1.3441 | -1.3441 | 22.7511 | 12.6066 | 28.2376 | 90.0 | 90.0 | 90.0 |
oqmd-11535 | box | -1.3433 | -1.3433 | 21.6524 | 12.0763 | 25.626 | 90.0 | 90.0 | 90.0 |
mp-583072 | box | -1.3287 | -1.3287 | 19.8264 | 18.8901 | 26.7244 | 90.0 | 111.1 | 90.0 |
oqmd-11536 | box | -1.3277 | -1.3277 | 18.9625 | 17.8449 | 25.2711 | 90.0 | 113.3 | 90.0 |
mp-557559 | box | -1.2989 | -1.2989 | 16.101 | 8.286 | 17.4335 | 90.0 | 93.6 | 90.0 |
oqmd-671132 | box | -1.288 | -1.288 | 21.8862 | 8.4148 | 29.9886 | 90.0 | 133.2 | 90.0 |
oqmd-3448 | box | -1.2871 | -1.2871 | 21.8814 | 8.4196 | 29.9877 | 90.0 | 133.2 | 90.0 |
mp-83 | box | -1.2844 | -1.2844 | 23.5163 | 9.0823 | 32.0759 | 90.0 | 132.8 | 90.0 |
mp-1196831 | box | -1.2313 | -1.2313 | 12.4494 | 17.8447 | 31.7712 | 90.0 | 101.3 | 90.0 |
oqmd-2392 | box | -0.9911 | -0.9911 | 14.1505 | 13.6266 | 11.1198 | 90.0 | 104.1 | 90.0 |
mp-994911 | dynamic | 0.0 | 0.0 | 18.1284 | 18.1284 | 23.067 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -2.0108 | -2.0108 | 6.7323 | 6.7323 | 6.7323 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.8391 | -1.8391 | 7.0332 | 7.0332 | 7.0332 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -2.1023 | -2.1023 | 6.7819 | 6.7819 | 6.7819 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -1.9821 | -1.9821 | 6.8113 | 6.8113 | 6.8113 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -2.0874 | -2.0874 | 6.86 | 6.86 | 6.86 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | box | -2.6702 | -2.6702 | 6.4932 | 6.4932 | 6.4932 | 90.0 | 90.0 | 90.0 |
mp-1102743 | box | -1.1184 | -1.1184 | 6.541 | 6.541 | 6.541 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | static | -2.2523 | -2.2523 | 7.1976 | 7.1976 | 7.1976 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -2.2207 | -2.2207 | 4.5813 | 4.5813 | 4.5813 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.8197 | -1.8197 | 5.7061 | 5.7061 | 5.7061 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | box | -2.2865 | -2.2865 | 7.235 | 7.235 | 7.235 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -2.2805 | -2.2805 | 4.6054 | 4.6054 | 4.6054 | 90.0 | 90.0 | 90.0 |
mp-1187407 | box | -2.1493 | -2.1493 | 7.8558 | 7.8558 | 3.9301 | 90.0 | 90.0 | 120.0 |
A15--Cr3Si | static | -1.8697 | -1.8697 | 5.7441 | 5.7441 | 5.7441 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | static | -2.316 | -2.316 | 7.0616 | 7.0616 | 7.0616 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -2.1121 | -2.1121 | 4.5011 | 4.5011 | 4.5011 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.8207 | -1.8207 | 5.5739 | 5.5739 | 5.5739 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1215580 | dynamic | -2.997 | -2.997 | 3.8677 | 3.8677 | 27.3313 | 90.0 | 90.0 | 90.0 |
mp-1215580 | box | -2.995 | -2.995 | 3.8661 | 3.8661 | 27.4283 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1219328 | dynamic | -2.3661 | -2.3661 | 4.8352 | 10.2421 | 16.0489 | 87.3 | 85.4 | 85.4 |
mp-1219328 | box | -1.1337 | -1.1337 | 7.3992 | 12.7744 | 20.6765 | 90.2 | 90.9 | 90.6 |
Download raw data (including filtered results)
Reference structure matches:
B1--NaCl--rock-salt = mp-2559
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
B3--ZnS--cubic-zinc-blende | dynamic | -2.1 | -2.1 | 5.8169 | 5.8169 | 5.8169 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | box | -2.0056 | -2.0056 | 3.1963 | 3.1963 | 4.5841 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -1.9631 | -1.9631 | 3.5149 | 3.5149 | 3.5149 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -1.7616 | -1.7616 | 5.623 | 5.623 | 5.623 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -1.9062 | -1.9062 | 6.8154 | 6.8154 | 6.8154 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.6764 | -1.6764 | 7.1388 | 7.1388 | 7.1388 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.9086 | -1.9086 | 6.9406 | 6.9406 | 6.9406 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | static | -1.8899 | -1.8899 | 7.3167 | 7.3167 | 7.3167 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -1.8683 | -1.8683 | 4.6438 | 4.6438 | 4.6438 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.5134 | -1.5134 | 5.788 | 5.788 | 5.788 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1215566 | dynamic | -2.7641 | -2.7641 | 3.9672 | 3.9672 | 48.8793 | 90.0 | 90.0 | 120.0 |
mp-1215566 | box | -2.7638 | -2.7638 | 3.9695 | 3.9695 | 48.8263 | 90.0 | 90.0 | 120.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.629 | -1.629 | 7.3643 | 7.3643 | 7.3643 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1215430 | dynamic | -2.8769 | -2.8769 | 3.9178 | 3.9178 | 5.5968 | 90.0 | 90.0 | 90.0 |
mp-1215430 | box | -2.8765 | -2.8765 | 3.9188 | 3.9188 | 5.5959 | 90.0 | 90.0 | 90.0 |
mp-1215446 | dynamic | -2.875 | -2.875 | 3.9147 | 3.9147 | 19.3718 | 90.0 | 90.0 | 120.0 |
mp-1215446 | box | -2.8743 | -2.8743 | 3.92 | 3.92 | 19.3322 | 90.0 | 90.0 | 120.0 |
L2_1--AlCu2Mn--heusler | static | -2.2699 | -2.2699 | 6.6094 | 6.6094 | 6.6094 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
B3--ZnS--cubic-zinc-blende | dynamic | -2.0105 | -2.0105 | 6.0189 | 6.0189 | 6.0189 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | box | -1.8517 | -1.8517 | 3.2937 | 3.2937 | 4.6157 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -1.8205 | -1.8205 | 3.629 | 3.629 | 3.629 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -1.8126 | -1.8126 | 5.7793 | 5.7793 | 5.7793 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -1.8322 | -1.8322 | 7.1376 | 7.1376 | 7.1376 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.7582 | -1.7582 | 7.3198 | 7.3198 | 7.3198 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | static | -1.6855 | -1.6855 | 7.7376 | 7.7376 | 7.7376 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | box | -1.5332 | -1.5332 | 4.9297 | 4.9297 | 4.9297 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.3383 | -1.3383 | 6.1074 | 6.1074 | 6.1074 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.9549 | -1.9549 | 6.8287 | 6.8287 | 6.8287 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
B3--ZnS--cubic-zinc-blende = mp-10695
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-581405 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 124.8462 | 90.0 | 90.0 | 120.0 |
mp-555666 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 99.8768 | 90.0 | 90.0 | 120.0 |
mp-543011 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 65.5443 | 90.0 | 90.0 | 120.0 |
mp-556000 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 68.6653 | 90.0 | 90.0 | 120.0 |
mp-554503 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 87.3922 | 90.0 | 90.0 | 120.0 |
mp-561258 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 31.2115 | 90.0 | 90.0 | 120.0 |
mp-561118 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 24.9692 | 90.0 | 90.0 | 120.0 |
mp-554986 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 106.1192 | 90.0 | 90.0 | 120.0 |
mp-557026 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 56.1807 | 90.0 | 90.0 | 120.0 |
mp-555410 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 37.4538 | 90.0 | 90.0 | 120.0 |
mp-555763 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 28.0904 | 90.0 | 90.0 | 120.0 |
mp-9946 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 18.7269 | 90.0 | 90.0 | 120.0 |
mp-10281 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 12.4846 | 90.0 | 90.0 | 120.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -3.08 | -3.08 | 5.406 | 5.406 | 5.406 | 90.0 | 90.0 | 90.0 |
mp-556105 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 93.6348 | 90.0 | 90.0 | 120.0 |
mp-680085 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 137.3308 | 90.0 | 90.0 | 120.0 |
mp-560588 | static | -3.08 | -3.08 | 3.8226 | 3.8226 | 6.2423 | 90.0 | 90.0 | 120.0 |
mp-556716 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 43.6961 | 90.0 | 90.0 | 120.0 |
mp-555583 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 74.9075 | 90.0 | 90.0 | 120.0 |
mp-1198139 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 168.5427 | 90.0 | 90.0 | 120.0 |
mp-581476 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 112.3615 | 90.0 | 90.0 | 120.0 |
mp-555782 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 62.423 | 90.0 | 90.0 | 120.0 |
mp-13456 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 46.8172 | 90.0 | 90.0 | 120.0 |
mp-556775 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 49.9383 | 90.0 | 90.0 | 120.0 |
mp-647075 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 199.7539 | 90.0 | 90.0 | 120.0 |
mp-553880 | dynamic | -3.08 | -3.08 | 3.8226 | 3.8226 | 81.1497 | 90.0 | 90.0 | 120.0 |
mp-554820 | static | -3.08 | -3.08 | 3.8226 | 3.8226 | 87.394 | 90.0 | 90.0 | 120.0 |
mp-561196 | static | -3.08 | -3.08 | 3.8227 | 3.8227 | 43.6954 | 90.0 | 90.0 | 120.0 |
mp-556395 | static | -3.08 | -3.08 | 3.8225 | 3.8225 | 24.9703 | 90.0 | 90.0 | 120.0 |
mp-555079 | static | -3.08 | -3.08 | 3.8225 | 3.8225 | 87.3967 | 90.0 | 90.0 | 120.0 |
mp-561286 | static | -3.08 | -3.08 | 3.8225 | 3.8225 | 62.426 | 90.0 | 90.0 | 120.0 |
mp-554681 | static | -3.08 | -3.08 | 3.8225 | 3.8225 | 87.3981 | 90.0 | 90.0 | 120.0 |
mp-680087 | static | -3.08 | -3.08 | 3.8225 | 3.8225 | 137.3417 | 90.0 | 90.0 | 120.0 |
mp-554999 | static | -3.08 | -3.08 | 3.8226 | 3.8226 | 74.9101 | 90.0 | 90.0 | 120.0 |
mp-680085 | static | -3.08 | -3.08 | 3.8224 | 3.8224 | 137.3463 | 90.0 | 90.0 | 120.0 |
mp-647075 | static | -3.08 | -3.08 | 3.8225 | 3.8225 | 199.7612 | 90.0 | 90.0 | 120.0 |
mp-581601 | static | -3.08 | -3.08 | 3.8223 | 3.8223 | 112.3802 | 90.0 | 90.0 | 120.0 |
mp-581425 | static | -3.08 | -3.08 | 3.8226 | 3.8226 | 112.3635 | 90.0 | 90.0 | 120.0 |
mp-647075 | box | -3.08 | -3.08 | 3.8225 | 3.8225 | 199.7643 | 90.0 | 90.0 | 120.0 |
mp-680087 | box | -3.08 | -3.08 | 3.8223 | 3.8223 | 137.3529 | 90.0 | 90.0 | 120.0 |
mp-556395 | box | -3.08 | -3.08 | 3.8218 | 3.8218 | 24.9794 | 90.0 | 90.0 | 120.0 |
mp-555664 | box | -3.08 | -3.08 | 3.8223 | 3.8223 | 74.9202 | 90.0 | 90.0 | 120.0 |
mp-556005 | box | -3.08 | -3.08 | 3.822 | 3.822 | 24.9778 | 90.0 | 90.0 | 120.0 |
mp-561286 | box | -3.08 | -3.08 | 3.8223 | 3.8223 | 62.4347 | 90.0 | 90.0 | 120.0 |
mp-554681 | box | -3.08 | -3.08 | 3.8223 | 3.8223 | 87.4076 | 90.0 | 90.0 | 120.0 |
mp-581425 | box | -3.08 | -3.08 | 3.8226 | 3.8226 | 112.3654 | 90.0 | 90.0 | 120.0 |
mp-554503 | box | -3.08 | -3.08 | 3.8222 | 3.8222 | 87.4112 | 90.0 | 90.0 | 120.0 |
mp-582680 | box | -3.08 | -3.08 | 3.8227 | 3.8227 | 112.3587 | 90.0 | 90.0 | 120.0 |
mp-581405 | box | -3.08 | -3.08 | 3.8228 | 3.8228 | 124.838 | 90.0 | 90.0 | 120.0 |
mp-561258 | box | -3.08 | -3.08 | 3.8228 | 3.8228 | 31.2082 | 90.0 | 90.0 | 120.0 |
mp-555381 | box | -3.08 | -3.08 | 3.8223 | 3.8223 | 74.9221 | 90.0 | 90.0 | 120.0 |
mp-561118 | box | -3.08 | -3.08 | 3.8229 | 3.8229 | 24.9658 | 90.0 | 90.0 | 120.0 |
mp-560588 | box | -3.08 | -3.08 | 3.8211 | 3.8211 | 6.2474 | 90.0 | 90.0 | 120.0 |
mp-556280 | box | -3.08 | -3.08 | 3.8222 | 3.8222 | 62.4355 | 90.0 | 90.0 | 120.0 |
mp-557026 | box | -3.08 | -3.08 | 3.8225 | 3.8225 | 56.1831 | 90.0 | 90.0 | 120.0 |
mp-556152 | box | -3.08 | -3.08 | 3.8225 | 3.8225 | 56.1841 | 90.0 | 90.0 | 120.0 |
mp-556716 | box | -3.08 | -3.08 | 3.8222 | 3.8222 | 43.7067 | 90.0 | 90.0 | 120.0 |
mp-560725 | box | -3.08 | -3.08 | 3.8217 | 3.8217 | 49.9626 | 90.0 | 90.0 | 120.0 |
mp-581476 | box | -3.08 | -3.08 | 3.8218 | 3.8218 | 112.4118 | 90.0 | 90.0 | 120.0 |
mp-557308 | box | -3.08 | -3.08 | 3.8211 | 3.8211 | 31.2359 | 90.0 | 90.0 | 120.0 |
mp-555594 | box | -3.08 | -3.08 | 3.8222 | 3.8222 | 74.9253 | 90.0 | 90.0 | 120.0 |
mp-581601 | box | -3.08 | -3.08 | 3.8216 | 3.8216 | 112.4221 | 90.0 | 90.0 | 120.0 |
mp-554608 | box | -3.08 | -3.08 | 3.8216 | 3.8216 | 81.1944 | 90.0 | 90.0 | 120.0 |
mp-554253 | box | -3.08 | -3.08 | 3.8222 | 3.8222 | 81.1671 | 90.0 | 90.0 | 120.0 |
mp-555583 | box | -3.08 | -3.08 | 3.8221 | 3.8221 | 74.9277 | 90.0 | 90.0 | 120.0 |
mp-555858 | box | -3.08 | -3.08 | 3.822 | 3.822 | 93.664 | 90.0 | 90.0 | 120.0 |
mp-561196 | box | -3.08 | -3.08 | 3.8212 | 3.8212 | 43.7285 | 90.0 | 90.0 | 120.0 |
mp-557054 | box | -3.08 | -3.08 | 3.8221 | 3.8221 | 43.7078 | 90.0 | 90.0 | 120.0 |
mp-556161 | box | -3.08 | -3.08 | 3.8222 | 3.8222 | 43.7054 | 90.0 | 90.0 | 120.0 |
mp-543011 | box | -3.08 | -3.08 | 3.8217 | 3.8217 | 65.5761 | 90.0 | 90.0 | 120.0 |
mp-553916 | box | -3.08 | -3.08 | 3.8213 | 3.8213 | 74.9617 | 90.0 | 90.0 | 120.0 |
mp-555151 | box | -3.08 | -3.08 | 3.8212 | 3.8212 | 87.459 | 90.0 | 90.0 | 120.0 |
mp-556543 | box | -3.08 | -3.08 | 3.8222 | 3.8222 | 68.681 | 90.0 | 90.0 | 120.0 |
mp-556576 | box | -3.08 | -3.08 | 3.8209 | 3.8209 | 74.9757 | 90.0 | 90.0 | 120.0 |
mp-556207 | box | -3.08 | -3.08 | 3.8222 | 3.8222 | 62.4361 | 90.0 | 90.0 | 120.0 |
mp-553880 | box | -3.08 | -3.08 | 3.8212 | 3.8212 | 81.2088 | 90.0 | 90.0 | 120.0 |
mp-555628 | box | -3.08 | -3.08 | 3.8222 | 3.8222 | 74.9238 | 90.0 | 90.0 | 120.0 |
mp-556000 | box | -3.08 | -3.08 | 3.8222 | 3.8222 | 68.6818 | 90.0 | 90.0 | 120.0 |
mp-556468 | box | -3.08 | -3.08 | 3.8211 | 3.8211 | 74.9664 | 90.0 | 90.0 | 120.0 |
mp-556105 | box | -3.08 | -3.08 | 3.821 | 3.821 | 93.7123 | 90.0 | 90.0 | 120.0 |
mp-581602 | box | -3.08 | -3.08 | 3.8216 | 3.8216 | 112.4243 | 90.0 | 90.0 | 120.0 |
mp-557151 | box | -3.08 | -3.08 | 3.8208 | 3.8208 | 74.9777 | 90.0 | 90.0 | 120.0 |
mp-556950 | box | -3.08 | -3.08 | 3.8212 | 3.8212 | 49.9765 | 90.0 | 90.0 | 120.0 |
mp-555311 | box | -3.08 | -3.08 | 3.8219 | 3.8219 | 81.1831 | 90.0 | 90.0 | 120.0 |
mp-581258 | box | -3.08 | -3.08 | 3.8215 | 3.8215 | 112.4266 | 90.0 | 90.0 | 120.0 |
mp-556392 | box | -3.08 | -3.08 | 3.8213 | 3.8213 | 43.7271 | 90.0 | 90.0 | 120.0 |
mp-557009 | box | -3.08 | -3.08 | 3.8212 | 3.8212 | 62.47 | 90.0 | 90.0 | 120.0 |
mp-555280 | box | -3.08 | -3.08 | 3.8208 | 3.8208 | 56.2341 | 90.0 | 90.0 | 120.0 |
mp-556775 | box | -3.08 | -3.08 | 3.8211 | 3.8211 | 49.9776 | 90.0 | 90.0 | 120.0 |
mp-18377 | box | -3.08 | -3.08 | 3.8221 | 3.8221 | 93.6606 | 90.0 | 90.0 | 120.0 |
mp-9946 | box | -3.08 | -3.08 | 3.8218 | 3.8218 | 18.7348 | 90.0 | 90.0 | 120.0 |
mp-554889 | box | -3.08 | -3.08 | 3.8218 | 3.8218 | 74.9425 | 90.0 | 90.0 | 120.0 |
mp-13456 | box | -3.08 | -3.08 | 3.8216 | 3.8216 | 46.8423 | 90.0 | 90.0 | 120.0 |
mp-554004 | box | -3.08 | -3.08 | 3.8215 | 3.8215 | 87.4446 | 90.0 | 90.0 | 120.0 |
mp-1196782 | box | -3.08 | -3.08 | 3.8206 | 3.8206 | 168.7207 | 90.0 | 90.0 | 120.0 |
mp-1199343 | box | -3.08 | -3.08 | 3.8205 | 3.8205 | 168.7284 | 90.0 | 90.0 | 120.0 |
mp-10281 | box | -3.08 | -3.08 | 3.8216 | 3.8216 | 12.4913 | 90.0 | 90.0 | 120.0 |
mp-1203761 | box | -3.08 | -3.08 | 3.8206 | 3.8206 | 168.7242 | 90.0 | 90.0 | 120.0 |
mp-1202023 | box | -3.08 | -3.08 | 3.8207 | 3.8207 | 168.7176 | 90.0 | 90.0 | 120.0 |
mp-1198139 | box | -3.08 | -3.08 | 3.8195 | 3.8195 | 168.8165 | 90.0 | 90.0 | 120.0 |
mp-555666 | box | -3.08 | -3.08 | 3.8228 | 3.8228 | 99.8708 | 90.0 | 90.0 | 120.0 |
mp-1201158 | box | -3.08 | -3.08 | 3.8196 | 3.8196 | 168.8126 | 90.0 | 90.0 | 120.0 |
mp-1202182 | box | -3.08 | -3.08 | 3.8195 | 3.8195 | 168.8192 | 90.0 | 90.0 | 120.0 |
mp-1200568 | box | -3.08 | -3.08 | 3.82 | 3.82 | 168.7737 | 90.0 | 90.0 | 120.0 |
mp-554986 | box | -3.08 | -3.08 | 3.822 | 3.822 | 106.156 | 90.0 | 90.0 | 120.0 |
mp-608468 | box | -3.08 | -3.08 | 3.8186 | 3.8186 | 112.6023 | 90.0 | 90.0 | 120.0 |
mp-555214 | dynamic | -3.0667 | -3.0667 | 3.8175 | 3.8175 | 81.1336 | 90.0 | 90.0 | 120.0 |
mp-555214 | box | -3.0597 | -3.0597 | 3.818 | 3.818 | 80.7818 | 90.0 | 90.0 | 120.0 |
mp-557058 | box | -2.8906 | -2.8906 | 3.8191 | 3.8191 | 38.9058 | 90.0 | 90.0 | 120.0 |
mp-556485 | box | -2.8892 | -2.8892 | 3.813 | 3.813 | 38.9275 | 90.0 | 90.0 | 120.0 |
B1--NaCl--rock-salt | static | -2.8297 | -2.8297 | 5.2168 | 5.2168 | 5.2168 | 90.0 | 90.0 | 90.0 |
mp-1245122 | dynamic | -2.6913 | -2.6913 | 12.7466 | 12.8522 | 13.4203 | 86.2 | 88.4 | 87.8 |
mp-1245136 | dynamic | -2.6882 | -2.6882 | 12.6335 | 13.127 | 13.2399 | 98.6 | 97.0 | 93.6 |
mp-1245004 | dynamic | -2.6752 | -2.6752 | 12.6928 | 12.9486 | 13.0953 | 88.0 | 88.2 | 76.3 |
mp-1245317 | dynamic | -2.6669 | -2.6669 | 12.8078 | 12.9554 | 13.5782 | 89.6 | 80.9 | 87.0 |
mp-1244974 | dynamic | -2.6635 | -2.6635 | 12.259 | 13.0154 | 13.8847 | 87.8 | 88.0 | 82.6 |
mp-1245199 | dynamic | -2.6605 | -2.6605 | 12.3867 | 13.2579 | 13.278 | 88.5 | 83.4 | 88.7 |
mp-1245213 | dynamic | -2.6583 | -2.6583 | 12.481 | 12.6401 | 14.2834 | 86.5 | 85.9 | 89.6 |
mp-1244922 | dynamic | -2.6502 | -2.6502 | 12.0411 | 12.9453 | 14.5616 | 101.9 | 90.6 | 95.9 |
mp-1245197 | dynamic | -2.6494 | -2.6494 | 10.7927 | 14.475 | 14.497 | 88.5 | 78.1 | 85.8 |
mp-1244989 | dynamic | -2.6448 | -2.6448 | 12.6259 | 13.2101 | 13.4759 | 91.9 | 91.3 | 92.4 |
mp-1244921 | dynamic | -2.6437 | -2.6437 | 12.3935 | 13.2326 | 13.3095 | 87.7 | 84.4 | 82.3 |
mp-1245035 | dynamic | -2.6414 | -2.6414 | 12.5885 | 13.0009 | 13.6762 | 78.1 | 86.1 | 87.7 |
mp-1244980 | dynamic | -2.6386 | -2.6386 | 12.7455 | 13.1385 | 13.5864 | 96.8 | 91.3 | 90.2 |
mp-1245296 | dynamic | -2.634 | -2.634 | 12.5438 | 12.9247 | 13.7801 | 89.8 | 85.7 | 82.8 |
mp-1245248 | dynamic | -2.6304 | -2.6304 | 12.5305 | 13.0406 | 13.8911 | 86.5 | 85.5 | 76.1 |
mp-1245319 | dynamic | -2.6293 | -2.6293 | 12.7023 | 12.7692 | 13.6529 | 91.6 | 92.7 | 93.9 |
mp-1245280 | dynamic | -2.6233 | -2.6233 | 12.9075 | 13.1932 | 13.2961 | 93.5 | 97.1 | 95.3 |
mp-1245121 | dynamic | -2.6223 | -2.6223 | 13.0298 | 13.0874 | 13.4583 | 84.3 | 81.7 | 81.3 |
mp-1245062 | dynamic | -2.6154 | -2.6154 | 12.5412 | 12.9969 | 13.6622 | 87.2 | 83.2 | 88.8 |
mp-1244969 | dynamic | -2.6135 | -2.6135 | 12.4483 | 12.6404 | 14.1709 | 88.2 | 88.9 | 85.6 |
mp-1244936 | dynamic | -2.613 | -2.613 | 12.4567 | 13.3519 | 13.8515 | 88.1 | 87.8 | 82.3 |
mp-1245201 | dynamic | -2.6129 | -2.6129 | 12.6967 | 12.9852 | 13.584 | 84.2 | 86.4 | 79.8 |
mp-1245169 | dynamic | -2.6117 | -2.6117 | 11.7437 | 12.9515 | 15.4395 | 94.7 | 93.7 | 91.1 |
mp-1245054 | dynamic | -2.6115 | -2.6115 | 13.0687 | 13.0877 | 13.1654 | 89.7 | 88.5 | 87.5 |
mp-1245246 | dynamic | -2.6105 | -2.6105 | 12.2436 | 13.1441 | 14.0121 | 88.2 | 87.9 | 86.9 |
mp-1245068 | dynamic | -2.6086 | -2.6086 | 12.511 | 12.9631 | 13.4562 | 87.8 | 86.6 | 90.0 |
mp-1244979 | dynamic | -2.607 | -2.607 | 12.4354 | 13.1305 | 13.2318 | 92.9 | 90.7 | 97.8 |
mp-1245300 | dynamic | -2.6058 | -2.6058 | 12.6199 | 13.3125 | 13.6759 | 97.3 | 93.9 | 97.1 |
mp-1245316 | dynamic | -2.5913 | -2.5913 | 13.1239 | 13.1864 | 13.2994 | 94.9 | 91.0 | 94.8 |
mp-1245070 | dynamic | -2.5844 | -2.5844 | 12.5654 | 13.2619 | 13.9192 | 89.9 | 89.8 | 89.3 |
mp-1245034 | dynamic | -2.5808 | -2.5808 | 12.9615 | 13.199 | 14.0026 | 99.9 | 94.6 | 92.9 |
mp-1245220 | dynamic | -2.5737 | -2.5737 | 12.692 | 12.7824 | 14.1516 | 94.3 | 91.5 | 94.8 |
mp-1245310 | dynamic | -2.5676 | -2.5676 | 13.0271 | 13.0822 | 14.1564 | 81.4 | 89.9 | 80.2 |
B2--CsCl | static | -2.5607 | -2.5607 | 3.3159 | 3.3159 | 3.3159 | 90.0 | 90.0 | 90.0 |
mp-1244890 | dynamic | -2.5516 | -2.5516 | 12.4357 | 12.8264 | 15.0978 | 81.5 | 82.4 | 83.2 |
mp-1245050 | dynamic | -2.538 | -2.538 | 12.3878 | 13.5193 | 13.5826 | 90.9 | 91.7 | 93.1 |
mp-1244980 | box | -2.0599 | -2.0599 | 13.7393 | 14.2379 | 14.3971 | 85.2 | 81.9 | 87.2 |
mp-1244969 | box | -1.9407 | -1.9407 | 12.7235 | 14.0877 | 15.0597 | 94.5 | 93.1 | 95.2 |
mp-1245300 | box | -1.9353 | -1.9353 | 12.9771 | 14.6032 | 15.0175 | 94.2 | 92.8 | 92.9 |
mp-1245122 | box | -1.9214 | -1.9214 | 13.8401 | 14.1739 | 14.3247 | 94.6 | 97.9 | 93.0 |
mp-1245070 | box | -1.8978 | -1.8978 | 13.096 | 14.2533 | 15.4629 | 87.9 | 88.0 | 87.9 |
mp-1244922 | box | -1.891 | -1.891 | 13.4626 | 13.4664 | 15.6241 | 83.4 | 87.9 | 85.8 |
mp-1244989 | box | -1.8785 | -1.8785 | 13.613 | 13.779 | 14.1972 | 88.6 | 88.5 | 87.7 |
mp-1245117 | box | -1.8774 | -1.8774 | 12.8751 | 14.8617 | 14.9305 | 94.5 | 93.0 | 95.5 |
mp-1245199 | box | -1.8511 | -1.8511 | 12.9597 | 14.2592 | 15.2295 | 94.5 | 90.5 | 96.4 |
mp-1245034 | box | -1.8446 | -1.8446 | 13.2872 | 14.6769 | 15.208 | 92.3 | 96.2 | 93.7 |
mp-1245121 | box | -1.8413 | -1.8413 | 13.8913 | 13.9961 | 14.8297 | 91.8 | 90.9 | 98.9 |
mp-1245194 | box | -1.8369 | -1.8369 | 14.0719 | 14.2871 | 15.3435 | 86.2 | 82.6 | 80.8 |
mp-1245246 | box | -1.8164 | -1.8164 | 13.6439 | 14.0374 | 14.496 | 92.8 | 91.1 | 91.1 |
mp-1245035 | box | -1.8095 | -1.8095 | 13.1885 | 13.6216 | 16.1504 | 82.9 | 83.8 | 88.3 |
mp-1245310 | box | -1.8033 | -1.8033 | 13.5403 | 14.6568 | 14.818 | 83.8 | 85.6 | 82.3 |
mp-1245317 | box | -1.7939 | -1.7939 | 14.0045 | 14.278 | 14.5196 | 95.6 | 91.7 | 91.2 |
mp-1245201 | box | -1.7896 | -1.7896 | 13.9056 | 14.1689 | 14.5161 | 86.0 | 88.9 | 81.2 |
mp-1244890 | box | -1.7881 | -1.7881 | 12.9817 | 13.9601 | 16.965 | 83.0 | 84.9 | 86.9 |
mp-1245213 | box | -1.7878 | -1.7878 | 13.4683 | 14.507 | 14.5876 | 91.9 | 98.6 | 90.6 |
mp-1245319 | box | -1.7822 | -1.7822 | 13.8002 | 13.9765 | 15.1009 | 78.5 | 88.4 | 89.3 |
mp-1244974 | box | -1.7775 | -1.7775 | 13.3419 | 13.5039 | 15.3486 | 87.6 | 90.0 | 86.7 |
mp-1245296 | box | -1.7751 | -1.7751 | 13.249 | 13.2706 | 15.7723 | 91.7 | 95.7 | 92.3 |
mp-1245004 | box | -1.7744 | -1.7744 | 14.0109 | 14.2267 | 14.239 | 80.3 | 83.0 | 88.6 |
mp-1245248 | box | -1.7741 | -1.7741 | 14.14 | 14.2175 | 14.9698 | 81.1 | 76.0 | 83.0 |
mp-1244986 | box | -1.7666 | -1.7666 | 13.5157 | 14.8505 | 15.1489 | 95.7 | 97.0 | 91.9 |
mp-1245280 | box | -1.7663 | -1.7663 | 13.2673 | 14.3389 | 14.6653 | 93.1 | 90.6 | 91.3 |
mp-1245136 | box | -1.7575 | -1.7575 | 13.7387 | 14.4473 | 14.517 | 90.8 | 95.1 | 94.4 |
mp-1245169 | box | -1.7537 | -1.7537 | 13.13 | 14.1177 | 15.4363 | 88.9 | 87.3 | 85.2 |
mp-1245197 | box | -1.7535 | -1.7535 | 12.474 | 15.0494 | 15.5793 | 90.9 | 91.6 | 95.4 |
mp-1245236 | box | -1.7502 | -1.7502 | 13.615 | 14.2759 | 14.906 | 85.4 | 88.8 | 89.3 |
mp-1245220 | box | -1.745 | -1.745 | 13.8158 | 14.3106 | 14.6007 | 92.4 | 94.6 | 94.8 |
mp-1244921 | box | -1.7429 | -1.7429 | 13.7264 | 13.8201 | 15.5488 | 91.2 | 95.4 | 98.6 |
mp-1245238 | box | -1.7312 | -1.7312 | 13.1593 | 14.7411 | 15.1654 | 89.0 | 84.2 | 83.8 |
mp-1245062 | box | -1.7302 | -1.7302 | 13.7505 | 14.0297 | 14.8339 | 90.2 | 92.3 | 92.6 |
mp-1245082 | box | -1.7163 | -1.7163 | 13.8017 | 14.131 | 15.5962 | 76.5 | 81.3 | 85.3 |
mp-1245222 | box | -1.7108 | -1.7108 | 13.7777 | 13.8787 | 15.3348 | 89.9 | 86.7 | 88.3 |
mp-1244936 | box | -1.7079 | -1.7079 | 13.8292 | 14.1079 | 14.8172 | 95.8 | 90.2 | 92.0 |
mp-1245216 | box | -1.6803 | -1.6803 | 12.6663 | 14.874 | 15.0156 | 94.1 | 93.2 | 90.9 |
mp-1245316 | box | -1.6687 | -1.6687 | 13.6774 | 14.3844 | 15.0913 | 93.3 | 92.3 | 94.0 |
mp-1245068 | box | -1.6672 | -1.6672 | 12.6039 | 14.9184 | 15.1437 | 85.3 | 86.6 | 90.0 |
mp-1245054 | box | -1.6484 | -1.6484 | 14.2832 | 14.4027 | 14.8425 | 88.5 | 83.8 | 89.1 |
mp-1244979 | box | -1.6427 | -1.6427 | 13.9304 | 14.32 | 14.7263 | 91.5 | 98.1 | 96.1 |
mp-1245050 | box | -1.6218 | -1.6218 | 13.8413 | 14.0205 | 14.8095 | 90.7 | 93.1 | 94.2 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | dynamic | -2.4926 | -2.4926 | 6.0885 | 6.0885 | 6.0885 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | dynamic | -2.0975 | -2.0975 | 6.3353 | 6.3353 | 6.3353 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -2.0884 | -2.0884 | 4.0373 | 4.0373 | 4.0373 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.9712 | -1.9712 | 5.0624 | 5.0624 | 5.0624 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
A2--W--bcc = mp-119
A4--C--dc = mp-12771
Ah--alpha-Po--sc = mp-7755
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
A3'--alpha-La--double-hcp | dynamic | -2.414 | -2.414 | 3.3828 | 3.3828 | 11.0482 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | dynamic | -2.414 | -2.414 | 4.784 | 4.784 | 4.784 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | dynamic | -2.414 | -2.414 | 3.3828 | 3.3828 | 5.5241 | 90.0 | 90.0 | 120.0 |
A2--W--bcc | box | -2.3102 | -2.3102 | 3.7663 | 3.7663 | 3.7663 | 90.0 | 90.0 | 90.0 |
mp-1009757 | dynamic | -2.1962 | -2.1962 | 3.3043 | 8.547 | 4.2601 | 90.0 | 90.0 | 90.0 |
mp-570481 | dynamic | -2.1322 | -2.1322 | 15.4822 | 13.2383 | 9.7215 | 90.0 | 95.8 | 90.0 |
A5--beta-Sn | static | -2.1045 | -2.1045 | 6.064 | 6.064 | 3.211 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | dynamic | -2.0786 | -2.0786 | 3.1758 | 3.1758 | 3.1758 | 90.0 | 90.0 | 90.0 |
mp-542605 | dynamic | -2.076 | -2.076 | 10.6156 | 8.0296 | 12.1616 | 90.0 | 98.2 | 90.0 |
A15--beta-W | static | -2.0559 | -2.0559 | 6.0026 | 6.0026 | 6.0026 | 90.0 | 90.0 | 90.0 |
mp-542461 | dynamic | -1.9736 | -1.9736 | 9.4195 | 11.5406 | 12.3859 | 90.0 | 121.1 | 90.0 |
mp-147 | dynamic | -1.9545 | -1.9545 | 12.4458 | 12.4458 | 5.2572 | 90.0 | 90.0 | 120.0 |
A4--C--dc | dynamic | -1.9296 | -1.9296 | 6.9725 | 6.9725 | 6.9725 | 90.0 | 90.0 | 90.0 |
mp-1009757 | static | -1.6238 | -1.6238 | 3.1519 | 15.0341 | 4.9921 | 90.0 | 90.0 | 90.0 |
mp-1247808 | static | -1.2123 | -1.2123 | 6.1642 | 10.4519 | 3.129 | 90.0 | 90.0 | 90.0 |
mp-542461 | box | -0.9645 | -0.9645 | 12.1098 | 13.0207 | 19.7795 | 90.0 | 127.0 | 90.0 |
mp-570481 | box | -0.9643 | -0.9643 | 20.1294 | 19.5487 | 12.9065 | 90.0 | 94.1 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -1.7265 | -1.7265 | 7.0123 | 7.0123 | 7.0123 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.7719 | -1.7719 | 7.0585 | 7.0585 | 7.0585 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -2.1846 | -2.1846 | 6.7199 | 6.7199 | 6.7199 | 90.0 | 90.0 | 90.0 |
mp-1102515 | box | -1.502 | -1.502 | 6.6271 | 6.6271 | 6.6271 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L1_2--AuCu3 | static | -1.9507 | -1.9507 | 4.7121 | 4.7121 | 4.7121 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -1.9146 | -1.9146 | 7.4177 | 7.4177 | 7.4177 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.5662 | -1.5662 | 5.8922 | 5.8922 | 5.8922 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | dynamic | -1.896 | -1.896 | 7.2404 | 7.2404 | 7.2404 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | box | -1.778 | -1.778 | 4.5939 | 4.5939 | 4.5939 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.4752 | -1.4752 | 5.7117 | 5.7117 | 5.7117 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1215633 | dynamic | -2.6164 | -2.6164 | 4.0767 | 4.0767 | 28.8657 | 90.0 | 90.0 | 90.0 |
mp-1215633 | box | -2.6158 | -2.6158 | 4.0784 | 4.0784 | 28.8641 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
B3--ZnS--cubic-zinc-blende | dynamic | -1.83 | -1.83 | 6.26 | 6.26 | 6.26 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | static | -1.723 | -1.723 | 3.3653 | 3.3653 | 4.7213 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -1.6952 | -1.6952 | 3.7081 | 3.7081 | 3.7081 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -1.5819 | -1.5819 | 5.9526 | 5.9526 | 5.9526 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -1.7209 | -1.7209 | 7.2527 | 7.2527 | 7.2527 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L2_1--AlCu2Mn--heusler | static | -1.6908 | -1.6908 | 7.3876 | 7.3876 | 7.3876 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | dynamic | -1.7168 | -1.7168 | 7.7885 | 7.7885 | 7.7885 | 90.0 | 90.0 | 90.0 |
mp-1187404 | static | -1.7129 | -1.7129 | 7.1293 | 7.1293 | 5.4501 | 90.0 | 90.0 | 120.0 |
mp-1187404 | box | -1.6778 | -1.6778 | 9.2033 | 9.2033 | 3.7686 | 90.0 | 90.0 | 120.0 |
L1_2--AuCu3 | static | -1.61 | -1.61 | 4.9455 | 4.9455 | 4.9455 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.3987 | -1.3987 | 6.1495 | 6.1495 | 6.1495 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1215513 | dynamic | -2.5042 | -2.5042 | 4.1593 | 4.1593 | 20.5364 | 90.0 | 90.0 | 120.0 |
mp-1215513 | box | -2.5034 | -2.5034 | 4.1633 | 4.1633 | 20.5033 | 90.0 | 90.0 | 120.0 |
L2_1--AlCu2Mn--heusler | static | -1.8643 | -1.8643 | 6.973 | 6.973 | 6.973 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
B3--ZnS--cubic-zinc-blende = mp-1190
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
B3--ZnS--cubic-zinc-blende | dynamic | -2.694 | -2.694 | 5.669 | 5.669 | 5.669 | 90.0 | 90.0 | 90.0 |
mp-380 | box | -2.6939 | -2.6939 | 4.0028 | 4.0028 | 6.5648 | 90.0 | 90.0 | 120.0 |
B1--NaCl--rock-salt | static | -2.2471 | -2.2471 | 5.4783 | 5.4783 | 5.4783 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -2.0853 | -2.0853 | 3.4387 | 3.4387 | 3.4387 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | dynamic | -2.0003 | -2.0003 | 6.3456 | 6.3456 | 6.3456 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
L1_2--AuCu3 = mp-1187912
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | dynamic | -1.7891 | -1.7891 | 6.5269 | 6.5269 | 6.5269 | 90.0 | 90.0 | 90.0 |
mp-982778 | static | -1.7605 | -1.7605 | 5.9042 | 5.9042 | 4.7412 | 90.0 | 90.0 | 120.0 |
mp-982778 | box | -1.7519 | -1.7519 | 5.9205 | 5.9205 | 4.7153 | 90.0 | 90.0 | 120.0 |
L1_2--AuCu3 | static | -1.7284 | -1.7284 | 4.16 | 4.16 | 4.16 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.6335 | -1.6335 | 5.2481 | 5.2481 | 5.2481 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
A1--Cu--fcc = oqmd-1214577
A15--beta-W = oqmd-1215022, oqmd-1280348
A2--W--bcc = oqmd-1215200
A3'--alpha-La--double-hcp = oqmd-1215468
A3--Mg--hcp = oqmd-1215378
A4--C--dc = oqmd-1215557
A5--beta-Sn = oqmd-1215646
A6--In--bct = oqmd-1215735
Ah--alpha-Po--sc = mp-10654
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
A1--Cu--fcc | dynamic | -2.169 | -2.169 | 5.142 | 5.142 | 5.142 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | static | -2.169 | -2.169 | 3.6359 | 3.6359 | 11.8749 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | dynamic | -2.169 | -2.169 | 3.6359 | 3.6359 | 5.9375 | 90.0 | 90.0 | 120.0 |
A2--W--bcc | dynamic | -2.1311 | -2.1311 | 4.0399 | 4.0399 | 4.0399 | 90.0 | 90.0 | 90.0 |
oqmd-1214844 | dynamic | -2.0571 | -2.0571 | 12.585 | 12.585 | 12.585 | 90.0 | 90.0 | 90.0 |
oqmd-1215289 | dynamic | -2.0398 | -2.0398 | 3.534 | 9.1127 | 4.5563 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | dynamic | -2.0346 | -2.0346 | 4.9076 | 4.9076 | 3.8167 | 90.0 | 90.0 | 120.0 |
mp-1178952 | box | -2.0321 | -2.0321 | 3.3746 | 3.5283 | 12.3455 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -2.0193 | -2.0193 | 6.4288 | 6.4288 | 3.4354 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | dynamic | -2.0058 | -2.0058 | 4.826 | 4.826 | 7.7365 | 90.0 | 90.0 | 120.0 |
Ah--alpha-Po--sc | dynamic | -1.9829 | -1.9829 | 3.377 | 3.377 | 3.377 | 90.0 | 90.0 | 90.0 |
mp-105 | box | -1.9583 | -1.9583 | 3.3763 | 4.7144 | 9.6977 | 90.0 | 90.0 | 90.0 |
A4--C--dc | dynamic | -1.9452 | -1.9452 | 7.3142 | 7.3142 | 7.3142 | 90.0 | 90.0 | 90.0 |
A15--beta-W | static | -1.9233 | -1.9233 | 6.4403 | 6.4403 | 6.4403 | 90.0 | 90.0 | 90.0 |
oqmd-76384 | box | -1.8469 | -1.8469 | 4.6729 | 4.4974 | 7.7286 | 90.0 | 90.8 | 90.0 |
A7--alpha-As | box | -1.8447 | -1.8447 | 5.0743 | 5.0743 | 10.2568 | 90.0 | 90.0 | 120.0 |
oqmd-9307 | box | -1.8447 | -1.8447 | 3.3902 | 8.3261 | 5.3566 | 90.0 | 107.9 | 90.0 |
mp-570459 | box | -1.8339 | -1.8339 | 7.3279 | 4.1512 | 7.1186 | 90.0 | 90.3 | 90.0 |
oqmd-1214755 | box | -1.7941 | -1.7941 | 4.9526 | 8.6673 | 7.6305 | 90.0 | 90.0 | 90.0 |
oqmd-1216002 | box | -1.6891 | -1.6891 | 5.5525 | 5.5525 | 6.7631 | 90.0 | 90.0 | 120.0 |
oqmd-1215289 | static | -1.5909 | -1.5909 | 3.347 | 13.0101 | 5.2524 | 90.0 | 90.0 | 90.0 |
oqmd-1214933 | box | -1.3797 | -1.3797 | 10.2803 | 10.2803 | 10.2803 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | static | -1.9293 | -1.9293 | 7.187 | 7.187 | 7.187 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | static | -1.7291 | -1.7291 | 7.7327 | 7.7327 | 7.7327 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | box | -1.5556 | -1.5556 | 4.9143 | 4.9143 | 4.9143 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.3809 | -1.3809 | 6.0982 | 6.0982 | 6.0982 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
B1--NaCl--rock-salt = mp-948
B3--ZnS--cubic-zinc-blende = mp-2176
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
B3--ZnS--cubic-zinc-blende | dynamic | -2.364 | -2.364 | 6.101 | 6.101 | 6.101 | 90.0 | 90.0 | 90.0 |
mp-8884 | box | -2.3639 | -2.3639 | 4.3089 | 4.3089 | 7.0616 | 90.0 | 90.0 | 120.0 |
mp-571195 | box | -2.3588 | -2.3588 | 4.3126 | 4.3126 | 10.5697 | 90.0 | 90.0 | 120.0 |
mp-9281 | static | -2.0041 | -2.0041 | 4.2122 | 4.2122 | 10.4639 | 90.0 | 90.0 | 120.0 |
mp-1071319 | box | -1.9964 | -1.9964 | 4.1989 | 4.1989 | 10.4895 | 90.0 | 90.0 | 120.0 |
B1--NaCl--rock-salt | static | -1.973 | -1.973 | 5.8712 | 5.8712 | 5.8712 | 90.0 | 90.0 | 90.0 |
mp-541441 | dynamic | -1.9524 | -1.9524 | 5.7145 | 6.7236 | 5.384 | 90.0 | 90.0 | 90.0 |
mp-541441 | box | -1.9451 | -1.9451 | 5.6091 | 6.825 | 5.5659 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -1.8153 | -1.8153 | 3.6727 | 3.6727 | 3.6727 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
C1--CaF2--fluorite | dynamic | -1.7248 | -1.7248 | 6.805 | 6.805 | 6.805 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | dynamic | -1.5603 | -1.5603 | 6.8436 | 6.8436 | 6.8436 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.4732 | -1.4732 | 5.5593 | 5.5593 | 5.5593 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -1.3998 | -1.3998 | 4.3704 | 4.3704 | 4.3704 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
A3--Mg--hcp = mp-79
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1187812 | dynamic | -1.325 | -1.325 | 2.8348 | 2.8348 | 20.8314 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | dynamic | -1.325 | -1.325 | 4.009 | 4.009 | 4.009 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | dynamic | -1.325 | -1.325 | 2.8348 | 2.8348 | 4.6292 | 90.0 | 90.0 | 120.0 |
A3'--alpha-La--double-hcp | box | -1.325 | -1.325 | 2.8348 | 2.8348 | 9.2584 | 90.0 | 90.0 | 120.0 |
mp-1187812 | box | -1.3248 | -1.3248 | 2.8348 | 2.8348 | 20.8316 | 90.0 | 90.0 | 120.0 |
A2--W--bcc | static | -1.2559 | -1.2559 | 3.1586 | 3.1586 | 3.1586 | 90.0 | 90.0 | 90.0 |
mp-1245093 | dynamic | -1.2108 | -1.2108 | 11.5628 | 12.1414 | 12.2315 | 84.8 | 85.5 | 89.3 |
mp-1245184 | dynamic | -1.2093 | -1.2093 | 11.7841 | 12.003 | 12.2289 | 85.0 | 89.8 | 85.5 |
mp-1244987 | dynamic | -1.1922 | -1.1922 | 11.8405 | 12.1451 | 12.2419 | 84.4 | 87.3 | 86.8 |
mp-1245184 | box | -1.1308 | -1.1308 | 11.9316 | 12.0336 | 12.11 | 94.2 | 92.0 | 90.7 |
A5--beta-Sn | box | -1.1294 | -1.1294 | 5.1046 | 5.1046 | 2.6964 | 90.0 | 90.0 | 90.0 |
mp-1245266 | box | -1.1275 | -1.1275 | 11.9162 | 12.0183 | 12.3087 | 91.1 | 94.6 | 92.6 |
Ah--alpha-Po--sc | dynamic | -1.1177 | -1.1177 | 2.6702 | 2.6702 | 2.6702 | 90.0 | 90.0 | 90.0 |
A15--beta-W | box | -1.1116 | -1.1116 | 5.0336 | 5.0336 | 5.0336 | 90.0 | 90.0 | 90.0 |
mp-1244987 | box | -1.109 | -1.109 | 11.9323 | 11.9415 | 12.3582 | 86.9 | 87.9 | 88.7 |
mp-1245093 | box | -1.0917 | -1.0917 | 12.0644 | 12.101 | 12.1081 | 85.1 | 87.0 | 87.2 |
A4--C--dc | dynamic | -1.019 | -1.019 | 5.886 | 5.886 | 5.886 | 90.0 | 90.0 | 90.0 |