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Reference structure matches:
A1--Cu--fcc = mp-8637, oqmd-676152, oqmd-1214544
A15--beta-W = oqmd-1214989, oqmd-1280332
A2--W--bcc = mp-129, oqmd-676469, oqmd-1215167
A3'--alpha-La--double-hcp = mp-1066523, oqmd-1215435
A3--Mg--hcp = oqmd-1215345
A4--C--dc = oqmd-1215524
A5--beta-Sn = oqmd-1215613
A6--In--bct = oqmd-1215702
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
A2--W--bcc | dynamic | -6.8016 | -6.8016 | 3.1538 | 3.1538 | 3.1538 | 90.0 | 90.0 | 90.0 |
A15--beta-W | dynamic | -6.6507 | -6.6507 | 5.0224 | 5.0224 | 5.0224 | 90.0 | 90.0 | 90.0 |
oqmd-1214811 | dynamic | -6.6278 | -6.6278 | 9.7961 | 9.7961 | 9.7961 | 90.0 | 90.0 | 90.0 |
oqmd-1214811 | box | -6.5855 | -6.5855 | 9.7465 | 9.7465 | 9.7465 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | dynamic | -6.5405 | -6.5405 | 2.933 | 2.933 | 4.4919 | 90.0 | 90.0 | 120.0 |
oqmd-1214900 | dynamic | -6.5318 | -6.5318 | 6.8724 | 6.8724 | 6.8724 | 90.0 | 90.0 | 90.0 |
oqmd-1215256 | dynamic | -6.5313 | -6.5313 | 2.6739 | 5.1195 | 4.5843 | 90.0 | 90.0 | 90.0 |
oqmd-1214900 | box | -6.5108 | -6.5108 | 6.8622 | 6.8622 | 6.8622 | 90.0 | 90.0 | 90.0 |
oqmd-1216061 | dynamic | -6.5019 | -6.5019 | 2.9137 | 2.9137 | 20.462 | 90.0 | 90.0 | 120.0 |
A6--In--bct | dynamic | -6.4917 | -6.4917 | 2.6539 | 2.6539 | 4.4374 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | static | -6.4717 | -6.4717 | 2.9168 | 2.9168 | 9.0084 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | dynamic | -6.4179 | -6.4179 | 4.0698 | 4.0698 | 4.0698 | 90.0 | 90.0 | 90.0 |
mp-1180307 | box | -6.3953 | -6.3953 | 9.7584 | 3.0138 | 9.7271 | 90.0 | 111.1 | 90.0 |
A6--In--bct | box | -6.3935 | -6.3935 | 2.7692 | 2.7692 | 4.2386 | 90.0 | 90.0 | 90.0 |
mp-1190217 | dynamic | -6.3416 | -6.3416 | 7.6542 | 2.678 | 13.5885 | 90.0 | 100.0 | 90.0 |
mp-1190217 | box | -6.3326 | -6.3326 | 7.6818 | 2.6755 | 13.6485 | 90.0 | 101.1 | 90.0 |
oqmd-1215078 | box | -5.9254 | -5.9254 | 3.6914 | 9.8129 | 3.6922 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | dynamic | -5.8941 | -5.8941 | 5.0153 | 5.0153 | 2.6809 | 90.0 | 90.0 | 90.0 |
oqmd-1214722 | box | -5.7564 | -5.7564 | 4.4064 | 7.7196 | 4.4064 | 90.0 | 90.0 | 90.0 |
oqmd-1215969 | static | -5.5558 | -5.5558 | 4.3763 | 4.3763 | 4.5813 | 90.0 | 90.0 | 120.0 |
Ah--alpha-Po--sc | static | -5.3894 | -5.3894 | 2.6188 | 2.6188 | 2.6188 | 90.0 | 90.0 | 90.0 |
A7--alpha-As | box | -5.1507 | -5.1507 | 3.6338 | 3.6338 | 9.5882 | 90.0 | 90.0 | 120.0 |
A4--C--dc | static | -4.9358 | -4.9358 | 5.522 | 5.522 | 5.522 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -4.909 | -4.909 | 4.2906 | 4.2906 | 4.5354 | 90.0 | 90.0 | 90.0 |
A4--C--dc | static | -4.4722 | -4.4722 | 5.9502 | 5.9502 | 5.9502 | 90.0 | 90.0 | 90.0 |
A4--C--dc | dynamic | -2.7873 | -2.7873 | 7.0025 | 7.0025 | 7.0025 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | box | -2.226 | -2.226 | 5.7609 | 5.7609 | 5.8624 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | box | -1.7399 | -1.7399 | 6.3089 | 6.3089 | 4.26 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | dynamic | -0.9037 | -0.9037 | 4.1008 | 4.1008 | 4.1008 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | box | -0.8495 | -0.8495 | 5.2743 | 5.2743 | 5.2743 | 90.0 | 90.0 | 90.0 |
A1--Cu--fcc | dynamic | -0.8489 | -0.8489 | 7.6071 | 7.6071 | 7.6071 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | dynamic | -0.8489 | -0.8489 | 5.3791 | 5.3791 | 17.5679 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | dynamic | -0.8489 | -0.8489 | 5.3791 | 5.3791 | 8.784 | 90.0 | 90.0 | 120.0 |
A2--W--bcc | dynamic | -0.8355 | -0.8355 | 5.8259 | 5.8259 | 5.8259 | 90.0 | 90.0 | 90.0 |
A15--beta-W | box | -0.8343 | -0.8343 | 9.4906 | 9.4906 | 9.4906 | 90.0 | 90.0 | 90.0 |
A15--beta-W | dynamic | -0.817 | -0.817 | 8.9509 | 8.9509 | 8.9509 | 90.0 | 90.0 | 90.0 |
A6--In--bct | dynamic | -0.8147 | -0.8147 | 4.1057 | 4.1057 | 6.9617 | 90.0 | 90.0 | 90.0 |
A6--In--bct | box | -0.7983 | -0.7983 | 4.5323 | 4.5323 | 8.6408 | 90.0 | 90.0 | 90.0 |
A6--In--bct | dynamic | -0.7781 | -0.7781 | 5.379 | 5.379 | 8.7479 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | dynamic | -0.7427 | -0.7427 | 5.7964 | 5.7964 | 9.4654 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | dynamic | -0.7427 | -0.7427 | 8.1973 | 8.1973 | 8.1973 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | dynamic | -0.7427 | -0.7427 | 5.7964 | 5.7964 | 18.9309 | 90.0 | 90.0 | 120.0 |
A3'--alpha-La--double-hcp | dynamic | -0.7325 | -0.7325 | 4.1094 | 4.1094 | 13.4213 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | dynamic | -0.7325 | -0.7325 | 5.8116 | 5.8116 | 5.8116 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | dynamic | -0.7325 | -0.7325 | 4.1094 | 4.1094 | 6.7106 | 90.0 | 90.0 | 120.0 |
A15--beta-W | dynamic | -0.7305 | -0.7305 | 8.2113 | 8.2113 | 8.2113 | 90.0 | 90.0 | 90.0 |
A6--In--bct | box | -0.7127 | -0.7127 | 5.6473 | 5.6473 | 8.403 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | dynamic | -0.6961 | -0.6961 | 4.5331 | 4.5331 | 7.4025 | 90.0 | 90.0 | 120.0 |
A3'--alpha-La--double-hcp | dynamic | -0.6961 | -0.6961 | 4.5331 | 4.5331 | 14.805 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | dynamic | -0.6961 | -0.6961 | 6.4108 | 6.4108 | 6.4108 | 90.0 | 90.0 | 90.0 |
A15--beta-W | static | -0.6753 | -0.6753 | 7.4245 | 7.4245 | 7.4245 | 90.0 | 90.0 | 90.0 |
A6--In--bct | box | -0.6708 | -0.6708 | 4.1062 | 4.1062 | 7.6373 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -0.6184 | -0.6184 | 8.6131 | 8.6131 | 5.2203 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | dynamic | -0.6161 | -0.6161 | 8.651 | 8.651 | 4.4649 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | dynamic | -0.5884 | -0.5884 | 6.2119 | 6.2119 | 6.2119 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | dynamic | -0.5179 | -0.5179 | 6.6937 | 6.6937 | 6.6937 | 90.0 | 90.0 | 90.0 |
A15--beta-W | static | -0.4879 | -0.4879 | 10.3772 | 10.3772 | 10.3772 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | box | -0.459 | -0.459 | 9.4009 | 9.4009 | 4.1381 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | dynamic | -0.4556 | -0.4556 | 5.3801 | 5.3801 | 5.3801 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | dynamic | -0.4555 | -0.4555 | 10.4177 | 10.4177 | 5.3811 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | dynamic | -0.438 | -0.438 | 10.3627 | 10.3627 | 5.7973 | 90.0 | 90.0 | 90.0 |
A7--alpha-As | box | -0.4187 | -0.4187 | 6.9944 | 6.9944 | 16.8219 | 90.0 | 90.0 | 120.0 |
Ah--alpha-Po--sc | dynamic | -0.4028 | -0.4028 | 5.7973 | 5.7973 | 5.7973 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | dynamic | -0.3846 | -0.3846 | 4.5288 | 4.5288 | 4.5288 | 90.0 | 90.0 | 90.0 |
A4--C--dc | dynamic | -0.3197 | -0.3197 | 12.4267 | 12.4267 | 12.4267 | 90.0 | 90.0 | 90.0 |
A4--C--dc | dynamic | -0.2846 | -0.2846 | 13.3898 | 13.3898 | 13.3898 | 90.0 | 90.0 | 90.0 |
A4--C--dc | dynamic | -0.2752 | -0.2752 | 10.4517 | 10.4517 | 10.4517 | 90.0 | 90.0 | 90.0 |
A7--alpha-As | dynamic | -0.2493 | -0.2493 | 8.2007 | 8.2007 | 20.9935 | 90.0 | 90.0 | 120.0 |
A15--beta-W | dynamic | -0.1196 | -0.1196 | 11.5984 | 11.5984 | 11.5984 | 90.0 | 90.0 | 90.0 |
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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 | -6.0413 | -6.0413 | 6.0704 | 6.0704 | 6.0704 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | static | -1.0626 | -1.0626 | 10.4888 | 10.4888 | 10.4888 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -0.8027 | -0.8027 | 11.588 | 11.588 | 11.588 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -0.5278 | -0.5278 | 13.4825 | 13.4825 | 13.4825 | 90.0 | 90.0 | 90.0 |
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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 | dynamic | -7.5714 | -7.5714 | 6.4068 | 6.4068 | 6.4068 | 90.0 | 90.0 | 90.0 |
L2_1--AlCu2Mn--heusler | dynamic | -1.6809 | -1.6809 | 10.7087 | 10.7087 | 10.7087 | 90.0 | 90.0 | 90.0 |
L2_1--AlCu2Mn--heusler | static | -1.4301 | -1.4301 | 11.8167 | 11.8167 | 11.8167 | 90.0 | 90.0 | 90.0 |
L2_1--AlCu2Mn--heusler | dynamic | -0.788 | -0.788 | 13.5745 | 13.5745 | 13.5745 | 90.0 | 90.0 | 90.0 |
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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 | -6.506 | -6.506 | 6.084 | 6.084 | 6.084 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | static | -3.4637 | -3.4637 | 8.3648 | 8.3648 | 8.3648 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -1.1992 | -1.1992 | 11.5993 | 11.5993 | 11.5993 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -1.1053 | -1.1053 | 10.8971 | 10.8971 | 10.8971 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -0.5486 | -0.5486 | 13.6342 | 13.6342 | 13.6342 | 90.0 | 90.0 | 90.0 |
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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 | -7.1066 | -7.1066 | 6.3973 | 6.3973 | 6.3973 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -6.9546 | -6.9546 | 5.0711 | 5.0711 | 5.0711 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -6.6157 | -6.6157 | 4.0887 | 4.0887 | 4.0887 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -1.185 | -1.185 | 10.5486 | 10.5486 | 10.5486 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -1.1617 | -1.1617 | 8.2204 | 8.2204 | 8.2204 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -1.1277 | -1.1277 | 6.4005 | 6.4005 | 6.4005 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -1.0118 | -1.0118 | 8.8926 | 8.8926 | 8.8926 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -1.0066 | -1.0066 | 7.6024 | 7.6024 | 7.6024 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | box | -0.997 | -0.997 | 9.4878 | 9.4878 | 9.4878 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -0.9839 | -0.9839 | 11.6346 | 11.6346 | 11.6346 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -0.8927 | -0.8927 | 7.1692 | 7.1692 | 7.1692 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -0.8641 | -0.8641 | 8.2096 | 8.2096 | 8.2096 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -0.6526 | -0.6526 | 13.4103 | 13.4103 | 13.4103 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -0.602 | -0.602 | 10.4798 | 10.4798 | 10.4798 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -0.1196 | -0.1196 | 11.5984 | 11.5984 | 11.5984 | 90.0 | 90.0 | 90.0 |
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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 | -7.323 | -7.323 | 6.3301 | 6.3301 | 6.3301 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -6.9683 | -6.9683 | 5.1272 | 5.1272 | 5.1272 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -6.9554 | -6.9554 | 4.1127 | 4.1127 | 4.1127 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -1.4469 | -1.4469 | 8.9416 | 8.9416 | 8.9416 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -1.338 | -1.338 | 7.1455 | 7.1455 | 7.1455 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -1.3306 | -1.3306 | 10.7047 | 10.7047 | 10.7047 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -1.2886 | -1.2886 | 11.6566 | 11.6566 | 11.6566 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -1.2804 | -1.2804 | 7.499 | 7.499 | 7.499 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -1.1079 | -1.1079 | 6.6084 | 6.6084 | 6.6084 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -0.8673 | -0.8673 | 8.2319 | 8.2319 | 8.2319 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -0.6467 | -0.6467 | 13.4425 | 13.4425 | 13.4425 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -0.6385 | -0.6385 | 10.5733 | 10.5733 | 10.5733 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -0.1196 | -0.1196 | 11.5984 | 11.5984 | 11.5984 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
B2--CsCl | dynamic | -7.2867 | -7.2867 | 3.227 | 3.227 | 3.227 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -6.1711 | -6.1711 | 5.2831 | 5.2831 | 5.2831 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | static | -5.1941 | -5.1941 | 5.5775 | 5.5775 | 5.5775 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | static | -2.9883 | -2.9883 | 7.5932 | 7.5932 | 7.5932 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | dynamic | -1.5831 | -1.5831 | 4.6284 | 4.6284 | 6.0033 | 90.0 | 90.0 | 90.0 |
B2--CsCl | dynamic | -1.5149 | -1.5149 | 5.2548 | 5.2548 | 5.2548 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | box | -1.2556 | -1.2556 | 4.5811 | 4.5811 | 7.6222 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | dynamic | -1.1539 | -1.1539 | 5.3533 | 5.3533 | 7.625 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | dynamic | -1.0874 | -1.0874 | 5.3524 | 5.3524 | 6.5657 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -1.0312 | -1.0312 | 5.7636 | 5.7636 | 5.7636 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -1.0288 | -1.0288 | 5.9361 | 5.9361 | 5.9361 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | dynamic | -1.0055 | -1.0055 | 8.9871 | 8.9871 | 8.9871 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | static | -0.9242 | -0.9242 | 5.917 | 5.917 | 8.1129 | 90.0 | 90.0 | 90.0 |
B2--CsCl | dynamic | -0.91 | -0.91 | 6.2079 | 6.2079 | 6.2079 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -0.7868 | -0.7868 | 10.3527 | 10.3527 | 10.3527 | 90.0 | 90.0 | 90.0 |
B2--CsCl | dynamic | -0.7815 | -0.7815 | 6.7357 | 6.7357 | 6.7357 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | dynamic | -0.7665 | -0.7665 | 10.7582 | 10.7582 | 10.7582 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | dynamic | -0.6993 | -0.6993 | 10.0298 | 10.0298 | 10.0298 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | dynamic | -0.6675 | -0.6675 | 11.6614 | 11.6614 | 11.6614 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -0.605 | -0.605 | 12.4305 | 12.4305 | 12.4305 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -0.5506 | -0.5506 | 11.5884 | 11.5884 | 11.5884 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -0.5362 | -0.5362 | 13.4533 | 13.4533 | 13.4533 | 90.0 | 90.0 | 90.0 |
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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 | -6.6189 | -6.6189 | 6.2451 | 6.2451 | 6.2451 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -1.2641 | -1.2641 | 10.4835 | 10.4835 | 10.4835 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | static | -0.8485 | -0.8485 | 11.9389 | 11.9389 | 11.9389 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -0.7921 | -0.7921 | 12.4317 | 12.4317 | 12.4317 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -0.7083 | -0.7083 | 13.4506 | 13.4506 | 13.4506 | 90.0 | 90.0 | 90.0 |
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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 | dynamic | -7.7683 | -7.7683 | 6.4724 | 6.4724 | 6.4724 | 90.0 | 90.0 | 90.0 |
L2_1--AlCu2Mn--heusler | dynamic | -2.0675 | -2.0675 | 10.76 | 10.76 | 10.76 | 90.0 | 90.0 | 90.0 |
L2_1--AlCu2Mn--heusler | dynamic | -0.9069 | -0.9069 | 13.7099 | 13.7099 | 13.7099 | 90.0 | 90.0 | 90.0 |
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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 | -7.4869 | -7.4869 | 6.5388 | 6.5388 | 6.5388 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -7.4018 | -7.4018 | 5.1699 | 5.1699 | 5.1699 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -7.0278 | -7.0278 | 4.2134 | 4.2134 | 4.2134 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -2.4484 | -2.4484 | 7.5459 | 7.5459 | 7.5459 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -1.9838 | -1.9838 | 6.487 | 6.487 | 6.487 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | box | -1.8779 | -1.8779 | 5.9582 | 5.9582 | 5.9582 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -1.8643 | -1.8643 | 10.6138 | 10.6138 | 10.6138 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.4222 | -1.4222 | 8.8981 | 8.8981 | 8.8981 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -1.2882 | -1.2882 | 7.562 | 7.562 | 7.562 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.2318 | -1.2318 | 9.6578 | 9.6578 | 9.6578 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -0.936 | -0.936 | 8.387 | 8.387 | 8.387 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | box | -0.9018 | -0.9018 | 10.444 | 10.444 | 10.444 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -0.7531 | -0.7531 | 13.6992 | 13.6992 | 13.6992 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -0.2693 | -0.2693 | 11.9102 | 11.9102 | 11.9102 | 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 | dynamic | -8.0851 | -8.0851 | 6.4175 | 6.4175 | 6.4175 | 90.0 | 90.0 | 90.0 |
L2_1--AlCu2Mn--heusler | static | -4.6504 | -4.6504 | 8.3463 | 8.3463 | 8.3463 | 90.0 | 90.0 | 90.0 |
L2_1--AlCu2Mn--heusler | dynamic | -2.2638 | -2.2638 | 10.8176 | 10.8176 | 10.8176 | 90.0 | 90.0 | 90.0 |
L2_1--AlCu2Mn--heusler | static | -1.9185 | -1.9185 | 11.7942 | 11.7942 | 11.7942 | 90.0 | 90.0 | 90.0 |
L2_1--AlCu2Mn--heusler | static | -0.9844 | -0.9844 | 13.6968 | 13.6968 | 13.6968 | 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) |
---|
B2--CsCl | dynamic | -7.8174 | -7.8174 | 3.1843 | 3.1843 | 3.1843 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | dynamic | -7.4528 | -7.4528 | 2.8412 | 2.8412 | 4.3572 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -5.3666 | -5.3666 | 5.3903 | 5.3903 | 5.3903 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | static | -5.0761 | -5.0761 | 5.5563 | 5.5563 | 5.5563 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | box | -4.9798 | -4.9798 | 4.979 | 4.979 | 4.979 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | box | -4.9099 | -4.9099 | 5.6898 | 5.6898 | 5.6898 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | static | -4.7137 | -4.7137 | 5.9959 | 5.9959 | 5.9959 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -4.6785 | -4.6785 | 6.3021 | 6.3021 | 6.3021 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -4.5124 | -4.5124 | 7.1733 | 7.1733 | 7.1733 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -4.5124 | -4.5124 | 6.922 | 6.922 | 6.922 | 90.0 | 90.0 | 90.0 |
B2--CsCl | box | -4.1899 | -4.1899 | 4.1872 | 4.1872 | 4.1872 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -4.1178 | -4.1178 | 6.3141 | 6.3141 | 6.3141 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | box | -4.0433 | -4.0433 | 6.1372 | 6.1372 | 6.1372 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | static | -3.911 | -3.911 | 7.1097 | 7.1097 | 7.1097 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -2.9825 | -2.9825 | 8.3755 | 8.3755 | 8.3755 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | box | -2.1219 | -2.1219 | 6.3493 | 6.3493 | 2.9551 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | dynamic | -2.0148 | -2.0148 | 5.0402 | 5.0402 | 7.0875 | 90.0 | 90.0 | 90.0 |
B2--CsCl | dynamic | -1.8645 | -1.8645 | 5.4009 | 5.4009 | 5.4009 | 90.0 | 90.0 | 90.0 |
B2--CsCl | dynamic | -1.7073 | -1.7073 | 5.8985 | 5.8985 | 5.8985 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | dynamic | -1.1565 | -1.1565 | 10.0578 | 10.0578 | 10.0578 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | box | -1.1538 | -1.1538 | 8.3584 | 8.3584 | 8.3584 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | dynamic | -1.0184 | -1.0184 | 9.4275 | 9.4275 | 9.4275 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -0.8297 | -0.8297 | 11.6291 | 11.6291 | 11.6291 | 90.0 | 90.0 | 90.0 |
B2--CsCl | dynamic | -0.8022 | -0.8022 | 6.8128 | 6.8128 | 6.8128 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -0.7848 | -0.7848 | 12.2872 | 12.2872 | 12.2872 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -0.7566 | -0.7566 | 10.7376 | 10.7376 | 10.7376 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | dynamic | -0.689 | -0.689 | 11.8058 | 11.8058 | 11.8058 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -0.543 | -0.543 | 13.5587 | 13.5587 | 13.5587 | 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 | -7.1649 | -7.1649 | 6.2812 | 6.2812 | 6.2812 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -6.0061 | -6.0061 | 7.1189 | 7.1189 | 7.1189 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | static | -3.3388 | -3.3388 | 8.3723 | 8.3723 | 8.3723 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -1.7591 | -1.7591 | 10.3145 | 10.3145 | 10.3145 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | static | -1.5935 | -1.5935 | 9.4167 | 9.4167 | 9.4167 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -1.3774 | -1.3774 | 11.8458 | 11.8458 | 11.8458 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -1.0168 | -1.0168 | 12.362 | 12.362 | 12.362 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -0.712 | -0.712 | 13.5432 | 13.5432 | 13.5432 | 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 | -8.3523 | -8.3523 | 6.355 | 6.355 | 6.355 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -8.1462 | -8.1462 | 5.1426 | 5.1426 | 5.1426 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -7.8361 | -7.8361 | 4.0268 | 4.0268 | 4.0268 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -6.373 | -6.373 | 4.8102 | 4.8102 | 4.8102 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -4.98 | -4.98 | 8.3946 | 8.3946 | 8.3946 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -2.6711 | -2.6711 | 7.0882 | 7.0882 | 7.0882 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -2.5235 | -2.5235 | 7.6767 | 7.6767 | 7.6767 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -2.483 | -2.483 | 10.9029 | 10.9029 | 10.9029 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -2.3871 | -2.3871 | 8.3197 | 8.3197 | 8.3197 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -2.256 | -2.256 | 11.7877 | 11.7877 | 11.7877 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -2.2424 | -2.2424 | 8.8012 | 8.8012 | 8.8012 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.8815 | -1.8815 | 9.6587 | 9.6587 | 9.6587 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -1.2084 | -1.2084 | 8.3807 | 8.3807 | 8.3807 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -0.9712 | -0.9712 | 13.6879 | 13.6879 | 13.6879 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -0.2633 | -0.2633 | 11.8627 | 11.8627 | 11.8627 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
A1--Cu--fcc = mp-8636, oqmd-676151, oqmd-1214547
A15--beta-W = oqmd-1214992, oqmd-1280310
A2--W--bcc = mp-75, oqmd-677905, oqmd-685533, oqmd-1215170
A3'--alpha-La--double-hcp = oqmd-1215438
A3--Mg--hcp = oqmd-1215348
A4--C--dc = oqmd-1215527
A5--beta-Sn = oqmd-1215616
A6--In--bct = oqmd-1215705
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
A2--W--bcc | dynamic | -7.5585 | -7.5585 | 3.3191 | 3.3191 | 3.3191 | 90.0 | 90.0 | 90.0 |
A15--beta-W | static | -7.4453 | -7.4453 | 5.2902 | 5.2902 | 5.2902 | 90.0 | 90.0 | 90.0 |
oqmd-1214814 | dynamic | -7.4258 | -7.4258 | 10.1816 | 10.1816 | 10.1816 | 90.0 | 90.0 | 90.0 |
oqmd-1214814 | static | -7.4249 | -7.4249 | 10.1782 | 10.1782 | 10.1782 | 90.0 | 90.0 | 90.0 |
oqmd-1214814 | box | -7.4202 | -7.4202 | 10.173 | 10.173 | 10.173 | 90.0 | 90.0 | 90.0 |
oqmd-1215259 | dynamic | -7.4134 | -7.4134 | 2.8277 | 5.5014 | 4.6482 | 90.0 | 90.0 | 90.0 |
A6--In--bct | dynamic | -7.3984 | -7.3984 | 2.7698 | 2.7698 | 4.7462 | 90.0 | 90.0 | 90.0 |
oqmd-1214903 | dynamic | -7.3942 | -7.3942 | 7.266 | 7.266 | 7.266 | 90.0 | 90.0 | 90.0 |
mp-1094120 | static | -7.3916 | -7.3916 | 5.3187 | 6.8706 | 7.2929 | 107.2 | 109.8 | 102.7 |
oqmd-1214903 | box | -7.3878 | -7.3878 | 7.263 | 7.263 | 7.263 | 90.0 | 90.0 | 90.0 |
oqmd-1215794 | dynamic | -7.2276 | -7.2276 | 3.0988 | 3.0988 | 6.5375 | 90.0 | 90.0 | 120.0 |
oqmd-1214636 | dynamic | -7.2276 | -7.2276 | 3.0989 | 3.0989 | 6.5369 | 90.0 | 90.0 | 120.0 |
oqmd-1214636 | static | -7.2276 | -7.2276 | 3.099 | 3.099 | 6.5374 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | static | -7.2243 | -7.2243 | 4.2306 | 4.2306 | 4.2306 | 90.0 | 90.0 | 90.0 |
oqmd-1216064 | dynamic | -7.1929 | -7.1929 | 2.9862 | 2.9862 | 22.928 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | dynamic | -7.183 | -7.183 | 2.9824 | 2.9824 | 5.1421 | 90.0 | 90.0 | 120.0 |
oqmd-1216064 | box | -7.1509 | -7.1509 | 2.881 | 2.881 | 23.3302 | 90.0 | 90.0 | 120.0 |
A3'--alpha-La--double-hcp | static | -7.1494 | -7.1494 | 2.8399 | 2.8399 | 10.4908 | 90.0 | 90.0 | 120.0 |
A3'--alpha-La--double-hcp | box | -7.1439 | -7.1439 | 2.8922 | 2.8922 | 10.3477 | 90.0 | 90.0 | 120.0 |
oqmd-1215081 | box | -7.1339 | -7.1339 | 3.3095 | 4.5561 | 9.9536 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -6.8339 | -6.8339 | 5.2257 | 5.2257 | 2.8116 | 90.0 | 90.0 | 90.0 |
A1--Cu--fcc | dynamic | -6.6539 | -6.6539 | 4.8064 | 4.8064 | 4.8064 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | static | -6.6439 | -6.6439 | 3.4164 | 3.4164 | 10.5718 | 90.0 | 90.0 | 120.0 |
A3'--alpha-La--double-hcp | box | -6.6439 | -6.6439 | 3.4156 | 3.4156 | 10.5226 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | dynamic | -6.6386 | -6.6386 | 3.4212 | 3.4212 | 5.4081 | 90.0 | 90.0 | 120.0 |
Ah--alpha-Po--sc | static | -6.5362 | -6.5362 | 2.7512 | 2.7512 | 2.7512 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | box | -6.5327 | -6.5327 | 2.7389 | 2.7389 | 2.7389 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | dynamic | -6.5161 | -6.5161 | 2.6651 | 2.6651 | 2.6651 | 90.0 | 90.0 | 90.0 |
oqmd-1215972 | static | -6.4011 | -6.4011 | 4.7004 | 4.7004 | 4.6532 | 90.0 | 90.0 | 120.0 |
A4--C--dc | static | -5.2428 | -5.2428 | 5.6095 | 5.6095 | 5.6095 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | static | -5.1405 | -5.1405 | 3.0009 | 3.0009 | 3.0009 | 90.0 | 90.0 | 90.0 |
oqmd-1215259 | box | -4.8182 | -4.8182 | 2.8916 | 4.5191 | 10.5166 | 90.0 | 90.0 | 90.0 |
A4--C--dc | dynamic | -4.6057 | -4.6057 | 6.3963 | 6.3963 | 6.3963 | 90.0 | 90.0 | 90.0 |
A4--C--dc | dynamic | -4.5684 | -4.5684 | 6.0154 | 6.0154 | 6.0154 | 90.0 | 90.0 | 90.0 |
A4--C--dc | dynamic | -3.7237 | -3.7237 | 7.7512 | 7.7512 | 7.7512 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | dynamic | -2.4103 | -2.4103 | 4.617 | 4.617 | 15.0792 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | dynamic | -2.4103 | -2.4103 | 6.5295 | 6.5295 | 6.5295 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | dynamic | -2.4103 | -2.4103 | 4.617 | 4.617 | 7.5396 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | static | -2.2398 | -2.2398 | 5.9579 | 5.9579 | 5.9579 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | box | -2.2398 | -2.2398 | 4.2129 | 4.2129 | 13.7592 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | box | -2.2398 | -2.2398 | 4.2129 | 4.2129 | 6.8796 | 90.0 | 90.0 | 120.0 |
A2--W--bcc | dynamic | -2.2075 | -2.2075 | 5.3266 | 5.3266 | 5.3266 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | dynamic | -1.8257 | -1.8257 | 8.8217 | 8.8217 | 4.5631 | 90.0 | 90.0 | 90.0 |
A6--In--bct | box | -1.8021 | -1.8021 | 4.618 | 4.618 | 8.3764 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | box | -1.789 | -1.789 | 8.1292 | 8.1292 | 4.6119 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | static | -1.7602 | -1.7602 | 4.2064 | 4.2064 | 4.2064 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | dynamic | -1.7167 | -1.7167 | 4.622 | 4.622 | 4.622 | 90.0 | 90.0 | 90.0 |
A1--Cu--fcc | dynamic | -1.4127 | -1.4127 | 7.512 | 7.512 | 7.512 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | dynamic | -1.4127 | -1.4127 | 5.3118 | 5.3118 | 8.6742 | 90.0 | 90.0 | 120.0 |
A3'--alpha-La--double-hcp | dynamic | -1.4127 | -1.4127 | 5.3118 | 5.3118 | 17.3483 | 90.0 | 90.0 | 120.0 |
A7--alpha-As | dynamic | -1.4077 | -1.4077 | 7.1311 | 7.1311 | 16.3878 | 90.0 | 90.0 | 120.0 |
A4--C--dc | dynamic | -1.4062 | -1.4062 | 10.6789 | 10.6789 | 10.6789 | 90.0 | 90.0 | 90.0 |
A15--beta-W | static | -1.34 | -1.34 | 9.6408 | 9.6408 | 9.6408 | 90.0 | 90.0 | 90.0 |
A6--In--bct | dynamic | -1.0861 | -1.0861 | 5.3152 | 5.3152 | 9.2303 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | dynamic | -1.0018 | -1.0018 | 5.3161 | 5.3161 | 5.3161 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | static | -0.8865 | -0.8865 | 5.9499 | 5.9499 | 19.4322 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | static | -0.8865 | -0.8865 | 8.4144 | 8.4144 | 8.4144 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | static | -0.8865 | -0.8865 | 5.9499 | 5.9499 | 9.7161 | 90.0 | 90.0 | 120.0 |
A4--C--dc | dynamic | -0.819 | -0.819 | 12.2813 | 12.2813 | 12.2813 | 90.0 | 90.0 | 90.0 |
A15--beta-W | dynamic | -0.8002 | -0.8002 | 10.643 | 10.643 | 10.643 | 90.0 | 90.0 | 90.0 |
A6--In--bct | box | -0.7939 | -0.7939 | 5.7969 | 5.7969 | 8.6252 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | dynamic | -0.7264 | -0.7264 | 6.8707 | 6.8707 | 6.8707 | 90.0 | 90.0 | 90.0 |
A7--alpha-As | dynamic | -0.7098 | -0.7098 | 7.5232 | 7.5232 | 25.1206 | 90.0 | 90.0 | 120.0 |
Ah--alpha-Po--sc | dynamic | -0.6304 | -0.6304 | 5.9504 | 5.9504 | 5.9504 | 90.0 | 90.0 | 90.0 |
A4--C--dc | dynamic | -0.516 | -0.516 | 13.7424 | 13.7424 | 13.7424 | 90.0 | 90.0 | 90.0 |
A15--beta-W | dynamic | -0.2693 | -0.2693 | 11.9102 | 11.9102 | 11.9102 | 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 | -7.0895 | -7.0895 | 6.1645 | 6.1645 | 6.1645 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -6.5144 | -6.5144 | 7.1224 | 7.1224 | 7.1224 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | static | -4.3871 | -4.3871 | 8.3434 | 8.3434 | 8.3434 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -1.9634 | -1.9634 | 10.895 | 10.895 | 10.895 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | static | -0.8669 | -0.8669 | 13.7195 | 13.7195 | 13.7195 | 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) |
---|
A15--Cr3Si | static | -7.9465 | -7.9465 | 5.2082 | 5.2082 | 5.2082 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -7.9124 | -7.9124 | 6.5748 | 6.5748 | 6.5748 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -7.5699 | -7.5699 | 5.5144 | 5.5144 | 5.5144 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -7.5054 | -7.5054 | 4.1895 | 4.1895 | 4.1895 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -6.9873 | -6.9873 | 4.8466 | 4.8466 | 4.8466 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -2.5921 | -2.5921 | 7.5921 | 7.5921 | 7.5921 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -2.539 | -2.539 | 6.6233 | 6.6233 | 6.6233 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -2.4303 | -2.4303 | 10.7733 | 10.7733 | 10.7733 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -2.2906 | -2.2906 | 8.4637 | 8.4637 | 8.4637 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -2.2044 | -2.2044 | 8.8666 | 8.8666 | 8.8666 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -1.9518 | -1.9518 | 5.9289 | 5.9289 | 5.9289 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -1.7884 | -1.7884 | 11.8026 | 11.8026 | 11.8026 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -1.1673 | -1.1673 | 8.4065 | 8.4065 | 8.4065 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.1018 | -1.1018 | 10.628 | 10.628 | 10.628 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -0.9055 | -0.9055 | 13.727 | 13.727 | 13.727 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -0.2693 | -0.2693 | 11.9102 | 11.9102 | 11.9102 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | 113.7649 | 113.7649 | 3.2244 | 3.2244 | 3.2244 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
B2--CsCl | dynamic | -8.2266 | -8.2266 | 3.2495 | 3.2495 | 3.2495 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | static | -8.1169 | -8.1169 | 3.1265 | 3.1265 | 3.6778 | 90.0 | 90.0 | 90.0 |
B2--CsCl | dynamic | -7.8372 | -7.8372 | 3.5691 | 3.5691 | 3.5691 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | box | -7.7267 | -7.7267 | 2.9733 | 2.9733 | 3.9468 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | dynamic | -7.0696 | -7.0696 | 3.4774 | 3.4774 | 4.4738 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | box | -7.035 | -7.035 | 3.505 | 3.505 | 4.2325 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -6.8516 | -6.8516 | 5.397 | 5.397 | 5.397 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | static | -5.6864 | -5.6864 | 5.5606 | 5.5606 | 5.5606 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -5.6097 | -5.6097 | 6.8606 | 6.8606 | 6.8606 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -5.1811 | -5.1811 | 6.5983 | 6.5983 | 6.5983 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -4.8328 | -4.8328 | 7.1454 | 7.1454 | 7.1454 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | static | -3.7102 | -3.7102 | 8.3692 | 8.3692 | 8.3692 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | dynamic | -2.7411 | -2.7411 | 4.7505 | 4.7505 | 6.6168 | 90.0 | 90.0 | 90.0 |
B2--CsCl | dynamic | -2.6449 | -2.6449 | 5.4112 | 5.4112 | 5.4112 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | dynamic | -2.6101 | -2.6101 | 4.7576 | 4.7576 | 7.3734 | 90.0 | 90.0 | 90.0 |
B2--CsCl | box | -2.1025 | -2.1025 | 5.8963 | 5.8963 | 5.8963 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | dynamic | -1.898 | -1.898 | 9.4441 | 9.4441 | 9.4441 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | dynamic | -1.7357 | -1.7357 | 9.9412 | 9.9412 | 9.9412 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -1.5221 | -1.5221 | 10.904 | 10.904 | 10.904 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -1.4884 | -1.4884 | 8.3762 | 8.3762 | 8.3762 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -1.0644 | -1.0644 | 6.8623 | 6.8623 | 6.8623 | 90.0 | 90.0 | 90.0 |
L1_0--AuCu | box | -1.0618 | -1.0618 | 6.1584 | 6.1584 | 8.0884 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -0.8647 | -0.8647 | 11.8839 | 11.8839 | 11.8839 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | static | -0.6507 | -0.6507 | 13.7195 | 13.7195 | 13.7195 | 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 | -7.143 | -7.143 | 6.2499 | 6.2499 | 6.2499 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -6.7622 | -6.7622 | 7.1581 | 7.1581 | 7.1581 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | static | -3.9195 | -3.9195 | 8.3577 | 8.3577 | 8.3577 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -2.2862 | -2.2862 | 10.7635 | 10.7635 | 10.7635 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | static | -1.7043 | -1.7043 | 11.8269 | 11.8269 | 11.8269 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | static | -0.7103 | -0.7103 | 13.7246 | 13.7246 | 13.7246 | 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) |
---|
A15--Cr3Si | dynamic | -8.5897 | -8.5897 | 5.1767 | 5.1767 | 5.1767 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -8.5533 | -8.5533 | 6.4229 | 6.4229 | 6.4229 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -8.0738 | -8.0738 | 4.0556 | 4.0556 | 4.0556 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -8.0474 | -8.0474 | 4.1224 | 4.1224 | 4.1224 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | box | -8.0442 | -8.0442 | 4.1031 | 4.1031 | 4.1031 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -7.7831 | -7.7831 | 3.8604 | 3.8604 | 3.8604 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -6.9913 | -6.9913 | 4.8424 | 4.8424 | 4.8424 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -5.3466 | -5.3466 | 8.3744 | 8.3744 | 8.3744 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -2.9855 | -2.9855 | 6.7369 | 6.7369 | 6.7369 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -2.9458 | -2.9458 | 7.0536 | 7.0536 | 7.0536 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -2.875 | -2.875 | 8.3387 | 8.3387 | 8.3387 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -2.8702 | -2.8702 | 10.8957 | 10.8957 | 10.8957 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -2.8119 | -2.8119 | 7.8029 | 7.8029 | 7.8029 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -2.5217 | -2.5217 | 11.8041 | 11.8041 | 11.8041 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -2.0735 | -2.0735 | 9.6613 | 9.6613 | 9.6613 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -1.4147 | -1.4147 | 8.3935 | 8.3935 | 8.3935 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.3468 | -1.3468 | 10.6129 | 10.6129 | 10.6129 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -1.1484 | -1.1484 | 13.7075 | 13.7075 | 13.7075 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -0.2633 | -0.2633 | 11.8627 | 11.8627 | 11.8627 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | 49.5255 | 49.5255 | 3.2527 | 3.2527 | 3.2527 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
A1--Cu--fcc = mp-8641, oqmd-676155, oqmd-1214584
A15--beta-W = mp-11334, oqmd-9254, oqmd-1215029
A2--W--bcc = mp-91, oqmd-676232, oqmd-1215207
A3'--alpha-La--double-hcp = oqmd-1215475
A3--Mg--hcp = oqmd-1215385
A4--C--dc = oqmd-1215564
A5--beta-Sn = oqmd-1215653
A6--In--bct = oqmd-1215742
A7--alpha-As = oqmd-1215831
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
A2--W--bcc | dynamic | -8.852 | -8.852 | 3.1864 | 3.1864 | 3.1864 | 90.0 | 90.0 | 90.0 |
A15--beta-W | dynamic | -8.7255 | -8.7255 | 5.1223 | 5.1223 | 5.1223 | 90.0 | 90.0 | 90.0 |
oqmd-1214851 | dynamic | -8.5893 | -8.5893 | 9.8582 | 9.8582 | 9.8582 | 90.0 | 90.0 | 90.0 |
oqmd-1214940 | dynamic | -8.5883 | -8.5883 | 6.9667 | 6.9667 | 6.9667 | 90.0 | 90.0 | 90.0 |
oqmd-1214940 | box | -8.5462 | -8.5462 | 6.94 | 6.94 | 6.94 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | box | -8.397 | -8.397 | 2.8262 | 2.8262 | 4.7526 | 90.0 | 90.0 | 120.0 |
A6--In--bct | static | -8.3824 | -8.3824 | 2.8001 | 2.8001 | 4.2632 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | static | -8.3814 | -8.3814 | 2.8389 | 2.8389 | 9.4008 | 90.0 | 90.0 | 120.0 |
A6--In--bct | static | -8.3775 | -8.3775 | 2.7074 | 2.7074 | 4.4467 | 90.0 | 90.0 | 90.0 |
A1--Cu--fcc | static | -8.3709 | -8.3709 | 4.0314 | 4.0314 | 4.0314 | 90.0 | 90.0 | 90.0 |
A6--In--bct | box | -8.3484 | -8.3484 | 2.6342 | 2.6342 | 4.6516 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | static | -7.8246 | -7.8246 | 2.9368 | 2.9368 | 5.3672 | 90.0 | 90.0 | 120.0 |
oqmd-1215118 | box | -7.7007 | -7.7007 | 4.5444 | 9.9345 | 3.1071 | 90.0 | 90.0 | 90.0 |
mp-1216274 | box | -7.4634 | -7.4634 | 2.5627 | 2.5627 | 19.7861 | 90.0 | 90.0 | 90.0 |
oqmd-1214762 | static | -7.321 | -7.321 | 4.6235 | 9.1331 | 4.7196 | 90.0 | 90.0 | 90.0 |
oqmd-1216009 | static | -6.9211 | -6.9211 | 4.4705 | 4.4705 | 4.5998 | 90.0 | 90.0 | 120.0 |
A5--beta-Sn | static | -6.8836 | -6.8836 | 4.8334 | 4.8334 | 2.8612 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -6.8126 | -6.8126 | 5.0894 | 5.0894 | 2.8975 | 90.0 | 90.0 | 90.0 |
A1--Cu--fcc | static | -6.8056 | -6.8056 | 4.8149 | 4.8149 | 4.8149 | 90.0 | 90.0 | 90.0 |
A1--Cu--fcc | dynamic | -6.7967 | -6.7967 | 4.8385 | 4.8385 | 4.8385 | 90.0 | 90.0 | 90.0 |
A1--Cu--fcc | box | -6.7965 | -6.7965 | 4.8322 | 4.8322 | 4.8322 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | box | -6.7526 | -6.7526 | 5.1452 | 5.1452 | 2.7186 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | static | -6.7504 | -6.7504 | 3.3981 | 3.3981 | 11.1658 | 90.0 | 90.0 | 120.0 |
A5--beta-Sn | dynamic | -6.7378 | -6.7378 | 5.9659 | 5.9659 | 2.8273 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | static | -6.3438 | -6.3438 | 2.7432 | 2.7432 | 2.7432 | 90.0 | 90.0 | 90.0 |
A7--alpha-As | static | -6.2035 | -6.2035 | 4.7111 | 4.7111 | 11.6057 | 90.0 | 90.0 | 120.0 |
Ah--alpha-Po--sc | static | -6.2005 | -6.2005 | 2.5735 | 2.5735 | 2.5735 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | static | -6.1976 | -6.1976 | 3.4685 | 3.4685 | 3.4685 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | dynamic | -6.1791 | -6.1791 | 3.5375 | 3.5375 | 3.5375 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -5.8675 | -5.8675 | 6.9169 | 6.9169 | 3.6073 | 90.0 | 90.0 | 90.0 |
A4--C--dc | static | -5.7719 | -5.7719 | 6.6765 | 6.6765 | 6.6765 | 90.0 | 90.0 | 90.0 |
A4--C--dc | static | -5.4713 | -5.4713 | 5.5639 | 5.5639 | 5.5639 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | dynamic | -5.3977 | -5.3977 | 4.1895 | 4.1895 | 4.1895 | 90.0 | 90.0 | 90.0 |
A4--C--dc | static | -5.2797 | -5.2797 | 5.7332 | 5.7332 | 5.7332 | 90.0 | 90.0 | 90.0 |
A4--C--dc | static | -5.2473 | -5.2473 | 7.1263 | 7.1263 | 7.1263 | 90.0 | 90.0 | 90.0 |
A4--C--dc | box | -4.9195 | -4.9195 | 5.9061 | 5.9061 | 5.9061 | 90.0 | 90.0 | 90.0 |
A4--C--dc | dynamic | -4.4078 | -4.4078 | 8.3922 | 8.3922 | 8.3922 | 90.0 | 90.0 | 90.0 |
A7--alpha-As | dynamic | -4.2096 | -4.2096 | 5.1525 | 5.1525 | 15.5106 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | dynamic | -3.2991 | -3.2991 | 6.8154 | 6.8154 | 6.8154 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | dynamic | -3.2991 | -3.2991 | 4.8192 | 4.8192 | 7.8697 | 90.0 | 90.0 | 120.0 |
A3'--alpha-La--double-hcp | dynamic | -3.2991 | -3.2991 | 4.8192 | 4.8192 | 15.7394 | 90.0 | 90.0 | 120.0 |
A6--In--bct | dynamic | -3.2931 | -3.2931 | 4.8197 | 4.8197 | 7.1265 | 90.0 | 90.0 | 90.0 |
A1--Cu--fcc | dynamic | -3.2903 | -3.2903 | 6.9791 | 6.9791 | 6.9791 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | dynamic | -3.2903 | -3.2903 | 4.9349 | 4.9349 | 16.1175 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | dynamic | -3.2903 | -3.2903 | 4.9349 | 4.9349 | 8.0587 | 90.0 | 90.0 | 120.0 |
A2--W--bcc | box | -3.0744 | -3.0744 | 5.4712 | 5.4712 | 5.4712 | 90.0 | 90.0 | 90.0 |
A15--beta-W | static | -3.041 | -3.041 | 8.4882 | 8.4882 | 8.4882 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | static | -2.7553 | -2.7553 | 5.9023 | 5.9023 | 5.9023 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | dynamic | -2.3877 | -2.3877 | 9.3102 | 9.3102 | 4.903 | 90.0 | 90.0 | 90.0 |
A15--beta-W | static | -2.3081 | -2.3081 | 9.6286 | 9.6286 | 9.6286 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | dynamic | -2.2072 | -2.2072 | 4.8167 | 4.8167 | 4.8167 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | dynamic | -2.2035 | -2.2035 | 4.9625 | 4.9625 | 4.9625 | 90.0 | 90.0 | 90.0 |
A6--In--bct | static | -2.1198 | -2.1198 | 4.955 | 4.955 | 9.5633 | 90.0 | 90.0 | 90.0 |
A4--C--dc | dynamic | -1.7541 | -1.7541 | 11.1213 | 11.1213 | 11.1213 | 90.0 | 90.0 | 90.0 |
A4--C--dc | dynamic | -1.7522 | -1.7522 | 11.4754 | 11.4754 | 11.4754 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | static | -1.4085 | -1.4085 | 5.932 | 5.932 | 9.6869 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | static | -1.4085 | -1.4085 | 8.3891 | 8.3891 | 8.3891 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | static | -1.4085 | -1.4085 | 5.932 | 5.932 | 19.3738 | 90.0 | 90.0 | 120.0 |
A15--beta-W | box | -1.3169 | -1.3169 | 10.6018 | 10.6018 | 10.6018 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | box | -1.2831 | -1.2831 | 11.3136 | 11.3136 | 4.9709 | 90.0 | 90.0 | 90.0 |
A6--In--bct | box | -1.2281 | -1.2281 | 5.7885 | 5.7885 | 8.5846 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | static | -1.1604 | -1.1604 | 4.1876 | 4.1876 | 4.1876 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | static | -1.1484 | -1.1484 | 6.8496 | 6.8496 | 6.8496 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | static | -0.999 | -0.999 | 5.9321 | 5.9321 | 5.9321 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | box | -0.9985 | -0.9985 | 11.4879 | 11.4879 | 5.9318 | 90.0 | 90.0 | 90.0 |
A4--C--dc | static | -0.7329 | -0.7329 | 13.7001 | 13.7001 | 13.7001 | 90.0 | 90.0 | 90.0 |
A15--beta-W | dynamic | -0.2633 | -0.2633 | 11.8627 | 11.8627 | 11.8627 | 90.0 | 90.0 | 90.0 |
A7--alpha-As | dynamic | 0.0 | 0.0 | 9.3075 | 9.3075 | 25.4831 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | dynamic | 0.0 | 0.0 | 6.2606 | 6.2606 | 10.2236 | 90.0 | 90.0 | 120.0 |
A2--W--bcc | dynamic | 0.0 | 0.0 | 7.2324 | 7.2324 | 7.2324 | 90.0 | 90.0 | 90.0 |
A1--Cu--fcc | dynamic | 0.0 | 0.0 | 8.8318 | 8.8318 | 8.8318 | 90.0 | 90.0 | 90.0 |
A4--C--dc | dynamic | 0.0 | 0.0 | 14.3914 | 14.3914 | 14.3914 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | dynamic | 0.0 | 0.0 | 6.3583 | 6.3583 | 6.3583 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | dynamic | 0.0 | 0.0 | 6.245 | 6.245 | 20.3962 | 90.0 | 90.0 | 120.0 |
A5--beta-Sn | dynamic | 0.0 | 0.0 | 12.184 | 12.184 | 6.3621 | 90.0 | 90.0 | 90.0 |
A4--C--dc | static | 18.2706 | 18.2706 | 4.3879 | 4.3879 | 4.3879 | 90.0 | 90.0 | 90.0 |