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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) |
---|
A3--Mg--hcp | box | -7.33 | -7.33 | 3.1927 | 3.1927 | 5.1202 | 90.0 | 90.0 | 120.0 |
A3'--alpha-La--double-hcp | dynamic | -7.3085 | -7.3085 | 3.1845 | 3.1845 | 10.3121 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | dynamic | -7.2881 | -7.2881 | 4.4934 | 4.4934 | 4.4934 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | dynamic | -7.2029 | -7.2029 | 3.546 | 3.546 | 3.546 | 90.0 | 90.0 | 90.0 |
A15--beta-W | dynamic | -7.1708 | -7.1708 | 5.6451 | 5.6451 | 5.6451 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -6.479 | -6.479 | 5.6118 | 5.6118 | 3.0057 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | box | -5.8962 | -5.8962 | 2.9534 | 2.9534 | 2.9534 | 90.0 | 90.0 | 90.0 |
A7--alpha-As | box | -5.6354 | -5.6354 | 4.0321 | 4.0321 | 11.1135 | 90.0 | 90.0 | 120.0 |
A4--C--dc | box | -4.4697 | -4.4697 | 6.3752 | 6.3752 | 6.3752 | 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 | -6.8007 | -6.8007 | 6.5151 | 6.5151 | 6.5151 | 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 | -7.3836 | -7.3836 | 6.8515 | 6.8515 | 6.8515 | 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 | -6.6673 | -6.6673 | 6.8269 | 6.8269 | 6.8269 | 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 | -7.0097 | -7.0097 | 7.0609 | 7.0609 | 7.0609 | 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 | -6.8274 | -6.8274 | 6.5854 | 6.5854 | 6.5854 | 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 | -6.7375 | -6.7375 | 6.7553 | 6.7553 | 6.7553 | 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 | box | -7.1652 | -7.1652 | 7.0279 | 7.0279 | 7.0279 | 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 | -6.3271 | -6.3271 | 6.4702 | 6.4702 | 6.4702 | 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 | -6.3905 | -6.3905 | 7.0582 | 7.0582 | 7.0582 | 90.0 | 90.0 | 90.0 |
L2_1--AlCu2Mn--heusler | dynamic | -6.3904 | -6.3904 | 6.9273 | 6.9273 | 6.9273 | 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 | -6.5735 | -6.5735 | 6.6618 | 6.6618 | 6.6618 | 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) |
---|
L1_2--AuCu3 | dynamic | -7.2878 | -7.2878 | 4.4231 | 4.4231 | 4.4231 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -7.255 | -7.255 | 7.0256 | 7.0256 | 7.0256 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -7.1671 | -7.1671 | 5.5559 | 5.5559 | 5.5559 | 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) |
---|
L1_2--AuCu3 | dynamic | -7.4808 | -7.4808 | 4.4153 | 4.4153 | 4.4153 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -7.391 | -7.391 | 6.9957 | 6.9957 | 6.9957 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -7.3289 | -7.3289 | 5.5532 | 5.5532 | 5.5532 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.3304 | -1.3304 | 8.9096 | 8.9096 | 8.9096 | 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) |
---|
L1_2--AuCu3 | dynamic | -6.6785 | -6.6785 | 4.3858 | 4.3858 | 4.3858 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -6.6526 | -6.6526 | 6.9216 | 6.9216 | 6.9216 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -6.6016 | -6.6016 | 5.4964 | 5.4964 | 5.4964 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -1.1581 | -1.1581 | 8.9142 | 8.9142 | 8.9142 | 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) |
---|
L1_2--AuCu3 | dynamic | -7.0199 | -7.0199 | 4.493 | 4.493 | 4.493 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -6.9889 | -6.9889 | 7.0889 | 7.0889 | 7.0889 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -6.8962 | -6.8962 | 5.6475 | 5.6475 | 5.6475 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -6.8923 | -6.8923 | 5.7613 | 5.7613 | 5.7613 | 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) |
---|
L1_0--AuCu | dynamic | -7.2996 | -7.2996 | 3.1935 | 3.1935 | 3.9818 | 90.0 | 90.0 | 90.0 |
B2--CsCl | dynamic | -7.2967 | -7.2967 | 3.4188 | 3.4188 | 3.4188 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | dynamic | -6.3097 | -6.3097 | 5.563 | 5.563 | 5.563 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | static | -5.0079 | -5.0079 | 6.0588 | 6.0588 | 6.0588 | 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 | -6.663 | -6.663 | 6.4584 | 6.4584 | 6.4584 | 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 | -7.5439 | -7.5439 | 6.7627 | 6.7627 | 6.7627 | 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 | -6.724 | -6.724 | 6.6999 | 6.6999 | 6.6999 | 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 | -7.0959 | -7.0959 | 6.8663 | 6.8663 | 6.8663 | 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) |
---|
A15--Cr3Si | dynamic | -7.4062 | -7.4062 | 5.3649 | 5.3649 | 5.3649 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -7.3998 | -7.3998 | 6.7773 | 6.7773 | 6.7773 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | box | -7.2671 | -7.2671 | 4.2529 | 4.2529 | 4.2529 | 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 | -7.5954 | -7.5954 | 6.7615 | 6.7615 | 6.7615 | 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 | -6.0779 | -6.0779 | 6.6423 | 6.6423 | 6.6423 | 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 | -6.7365 | -6.7365 | 7.0 | 7.0 | 7.0 | 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) |
---|
L1_0--AuCu | dynamic | -7.629 | -7.629 | 3.1198 | 3.1198 | 4.1967 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -7.5455 | -7.5455 | 3.4226 | 3.4226 | 3.4226 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | dynamic | -6.4814 | -6.4814 | 5.6381 | 5.6381 | 5.6381 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | static | -4.7884 | -4.7884 | 6.2242 | 6.2242 | 6.2242 | 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 | -6.9988 | -6.9988 | 6.4992 | 6.4992 | 6.4992 | 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 | -7.0669 | -7.0669 | 6.712 | 6.712 | 6.712 | 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 | -7.2876 | -7.2876 | 6.8606 | 6.8606 | 6.8606 | 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 | -7.8537 | -7.8537 | 6.7573 | 6.7573 | 6.7573 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -7.8306 | -7.8306 | 5.3733 | 5.3733 | 5.3733 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -7.7837 | -7.7837 | 4.2576 | 4.2576 | 4.2576 | 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 | -6.2407 | -6.2407 | 6.6257 | 6.6257 | 6.6257 | 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 | -6.9262 | -6.9262 | 6.9962 | 6.9962 | 6.9962 | 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) |
---|
L1_0--AuCu | dynamic | -6.0871 | -6.0871 | 3.04 | 3.04 | 4.2158 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -6.03 | -6.03 | 3.3706 | 3.3706 | 3.3706 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -4.8073 | -4.8073 | 5.6002 | 5.6002 | 5.6002 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | static | -3.653 | -3.653 | 5.8871 | 5.8871 | 5.8871 | 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 | -5.1235 | -5.1235 | 6.2241 | 6.2241 | 6.2241 | 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 | static | -5.7638 | -5.7638 | 6.7888 | 6.7888 | 6.7888 | 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) |
---|
L1_2--AuCu3 | dynamic | -5.4837 | -5.4837 | 4.18 | 4.18 | 4.18 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -5.4073 | -5.4073 | 6.6058 | 6.6058 | 6.6058 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -5.3865 | -5.3865 | 5.2581 | 5.2581 | 5.2581 | 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 | -6.1742 | -6.1742 | 6.9799 | 6.9799 | 6.9799 | 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) |
---|
L1_0--AuCu | dynamic | -6.7922 | -6.7922 | 3.2278 | 3.2278 | 4.3673 | 90.0 | 90.0 | 90.0 |
B2--CsCl | dynamic | -6.7673 | -6.7673 | 3.5439 | 3.5439 | 3.5439 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -5.6918 | -5.6918 | 5.7887 | 5.7887 | 5.7887 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | static | -4.5074 | -4.5074 | 6.1326 | 6.1326 | 6.1326 | 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 | -6.3943 | -6.3943 | 6.6915 | 6.6915 | 6.6915 | 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 | -6.5703 | -6.5703 | 7.1269 | 7.1269 | 7.1269 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -6.5581 | -6.5581 | 4.5192 | 4.5192 | 4.5192 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -6.5441 | -6.5441 | 5.6901 | 5.6901 | 5.6901 | 90.0 | 90.0 | 90.0 |
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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) |
---|
A15--beta-W | dynamic | -7.4756 | -7.4756 | 5.2685 | 5.2685 | 5.2685 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | dynamic | -7.4703 | -7.4703 | 3.3024 | 3.3024 | 3.3024 | 90.0 | 90.0 | 90.0 |
mp-1104341 | box | -7.4692 | -7.4692 | 2.86 | 4.6701 | 9.7686 | 103.8 | 95.6 | 90.0 |
oqmd-1214814 | dynamic | -7.4259 | -7.4259 | 10.1992 | 10.1992 | 10.1992 | 90.0 | 90.0 | 90.0 |
oqmd-1214814 | box | -7.4236 | -7.4236 | 10.1976 | 10.1976 | 10.1976 | 90.0 | 90.0 | 90.0 |
mp-1094120 | box | -7.3619 | -7.3619 | 5.4118 | 6.6634 | 7.2872 | 107.9 | 110.0 | 101.8 |
oqmd-1215259 | box | -7.3397 | -7.3397 | 2.7802 | 5.4577 | 4.7622 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | box | -7.3365 | -7.3365 | 2.9669 | 2.9669 | 4.7485 | 90.0 | 90.0 | 120.0 |
A6--In--bct | box | -7.336 | -7.336 | 2.7729 | 2.7729 | 4.6995 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | box | -7.3313 | -7.3313 | 2.9565 | 2.9565 | 9.5651 | 90.0 | 90.0 | 120.0 |
oqmd-1214903 | box | -7.3304 | -7.3304 | 7.169 | 7.169 | 7.169 | 90.0 | 90.0 | 90.0 |
A1--Cu--fcc | static | -7.3263 | -7.3263 | 4.1682 | 4.1682 | 4.1682 | 90.0 | 90.0 | 90.0 |
oqmd-1215081 | box | -7.143 | -7.143 | 3.1085 | 4.8441 | 9.6548 | 90.0 | 90.0 | 90.0 |
oqmd-1214725 | box | -7.1386 | -7.1386 | 3.1056 | 4.8613 | 9.6889 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -7.0229 | -7.0229 | 4.8371 | 4.8371 | 3.0681 | 90.0 | 90.0 | 90.0 |
oqmd-1215972 | box | -6.6935 | -6.6935 | 4.1411 | 4.1411 | 5.1269 | 90.0 | 90.0 | 120.0 |
Ah--alpha-Po--sc | static | -6.5806 | -6.5806 | 2.6057 | 2.6057 | 2.6057 | 90.0 | 90.0 | 90.0 |
A7--alpha-As | box | -6.5297 | -6.5297 | 3.6106 | 3.6106 | 9.5997 | 90.0 | 90.0 | 120.0 |
A4--C--dc | static | -6.0611 | -6.0611 | 5.4209 | 5.4209 | 5.4209 | 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 | -6.8281 | -6.8281 | 6.3161 | 6.3161 | 6.3161 | 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 | -6.8703 | -6.8703 | 6.5543 | 6.5543 | 6.5543 | 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 | -7.1935 | -7.1935 | 6.7758 | 6.7758 | 6.7758 | 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 | -5.8989 | -5.8989 | 6.1896 | 6.1896 | 6.1896 | 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 | -6.457 | -6.457 | 6.7209 | 6.7209 | 6.7209 | 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 | -6.1618 | -6.1618 | 6.4672 | 6.4672 | 6.4672 | 90.0 | 90.0 | 90.0 |
oqmd-1233992 | box | -5.1332 | -5.1332 | 5.685 | 5.685 | 5.3958 | 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 | -7.6341 | -7.6341 | 6.6376 | 6.6376 | 6.6376 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -7.5921 | -7.5921 | 5.276 | 5.276 | 5.276 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | box | -7.451 | -7.451 | 4.1722 | 4.1722 | 4.1722 | 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) |
---|
A15--Cr3Si | dynamic | -6.819 | -6.819 | 5.2241 | 5.2241 | 5.2241 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -6.7931 | -6.7931 | 6.5988 | 6.5988 | 6.5988 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -6.7002 | -6.7002 | 4.1511 | 4.1511 | 4.1511 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
D0_3--BiF3 = oqmd-310264
L1_2--AuCu3 = oqmd-349824
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
A15--Cr3Si | dynamic | -7.1223 | -7.1223 | 5.3637 | 5.3637 | 5.3637 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -7.108 | -7.108 | 6.7893 | 6.7893 | 6.7893 | 90.0 | 90.0 | 90.0 |
oqmd-325338 | dynamic | -7.0285 | -7.0285 | 6.0567 | 6.0567 | 4.8525 | 90.0 | 90.0 | 120.0 |
oqmd-325338 | box | -7.0235 | -7.0235 | 6.0556 | 6.0556 | 4.855 | 90.0 | 90.0 | 120.0 |
oqmd-299722 | static | -7.0033 | -7.0033 | 4.2194 | 4.2194 | 8.6742 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -7.0011 | -7.0011 | 4.2597 | 4.2597 | 4.2597 | 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) |
---|
oqmd-757295 | dynamic | -6.8315 | -6.8315 | 7.597 | 4.9399 | 8.6226 | 90.0 | 111.7 | 90.0 |
oqmd-757295 | box | -6.7872 | -6.7872 | 7.6259 | 4.8984 | 8.6649 | 90.0 | 111.6 | 90.0 |
oqmd-757307 | box | -6.6576 | -6.6576 | 8.355 | 4.9202 | 8.3707 | 90.0 | 119.9 | 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 | -7.7851 | -7.7851 | 3.3203 | 3.3203 | 3.3203 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -6.6064 | -6.6064 | 5.4149 | 5.4149 | 5.4149 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | box | -5.318 | -5.318 | 5.9748 | 5.9748 | 5.9748 | 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 | -7.1092 | -7.1092 | 6.2864 | 6.2864 | 6.2864 | 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 | -7.1179 | -7.1179 | 6.615 | 6.615 | 6.615 | 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 | -7.4189 | -7.4189 | 6.8073 | 6.8073 | 6.8073 | 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 | -7.9408 | -7.9408 | 6.6328 | 6.6328 | 6.6328 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -7.8572 | -7.8572 | 5.2743 | 5.2743 | 5.2743 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -7.7847 | -7.7847 | 4.1725 | 4.1725 | 4.1725 | 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 | -6.3207 | -6.3207 | 6.5309 | 6.5309 | 6.5309 | 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 | -6.9151 | -6.9151 | 6.885 | 6.885 | 6.885 | 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) |
---|
mp-1216634 | dynamic | -6.1715 | -6.1715 | 3.316 | 4.7146 | 4.6007 | 90.0 | 90.0 | 90.0 |
B2--CsCl | dynamic | -6.1343 | -6.1343 | 3.2572 | 3.2572 | 3.2572 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -5.179 | -5.179 | 5.3695 | 5.3695 | 5.3695 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | static | -4.2908 | -4.2908 | 5.7658 | 5.7658 | 5.7658 | 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 | -5.4628 | -5.4628 | 6.1811 | 6.1811 | 6.1811 | 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 | -5.8433 | -5.8433 | 6.7277 | 6.7277 | 6.7277 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
L1_2--AuCu3 = mp-980945
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1187514 | dynamic | -5.5175 | -5.5175 | 5.8709 | 5.8709 | 4.6772 | 90.0 | 90.0 | 120.0 |
mp-1187514 | box | -5.5154 | -5.5154 | 5.8685 | 5.8685 | 4.6812 | 90.0 | 90.0 | 120.0 |
D0_3--BiF3 | dynamic | -5.5152 | -5.5152 | 6.5615 | 6.5615 | 6.5615 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -5.4778 | -5.4778 | 4.1195 | 4.1195 | 4.1195 | 90.0 | 90.0 | 90.0 |
mp-981232 | dynamic | -5.4775 | -5.4775 | 4.1168 | 4.1168 | 8.2501 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -5.4564 | -5.4564 | 5.1967 | 5.1967 | 5.1967 | 90.0 | 90.0 | 90.0 |
mp-1217091 | box | -5.456 | -5.456 | 9.4455 | 3.0223 | 4.9517 | 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 | -6.1635 | -6.1635 | 6.9099 | 6.9099 | 6.9099 | 90.0 | 90.0 | 90.0 |
Download raw data (including filtered results)
Reference structure matches:
B1--NaCl--rock-salt = oqmd-1104744
B2--CsCl = oqmd-305559
B3--ZnS--cubic-zinc-blende = oqmd-1223535
L1_0--AuCu = oqmd-337101
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-1215202 | dynamic | -6.8954 | -6.8954 | 3.3796 | 5.0907 | 4.9782 | 90.0 | 90.0 | 90.0 |
oqmd-757294 | dynamic | -6.889 | -6.889 | 6.0978 | 4.9116 | 8.5262 | 90.0 | 90.2 | 90.0 |
oqmd-757321 | dynamic | -6.8864 | -6.8864 | 6.9108 | 4.9578 | 7.6137 | 90.0 | 103.2 | 90.0 |
oqmd-757306 | dynamic | -6.8856 | -6.8856 | 3.4201 | 4.9495 | 9.8246 | 90.0 | 90.0 | 90.0 |
oqmd-757302 | dynamic | -6.8806 | -6.8806 | 5.7667 | 4.9294 | 7.6324 | 90.0 | 101.9 | 90.0 |
oqmd-757300 | dynamic | -6.8772 | -6.8772 | 6.8971 | 4.9682 | 7.6008 | 90.0 | 103.1 | 90.0 |
oqmd-757297 | dynamic | -6.8712 | -6.8712 | 4.9571 | 6.8981 | 9.9182 | 90.0 | 90.0 | 90.0 |
oqmd-757305 | box | -6.8683 | -6.8683 | 4.9645 | 4.9695 | 7.0243 | 90.0 | 90.0 | 90.0 |
oqmd-757294 | box | -6.8661 | -6.8661 | 6.1385 | 4.8972 | 8.4914 | 90.0 | 90.3 | 90.0 |
oqmd-757321 | box | -6.8541 | -6.8541 | 6.8303 | 4.9568 | 7.7019 | 90.0 | 102.6 | 90.0 |
oqmd-757306 | box | -6.8488 | -6.8488 | 3.4113 | 4.9578 | 9.8216 | 90.0 | 90.0 | 90.0 |
oqmd-757299 | box | -6.832 | -6.832 | 5.786 | 4.9001 | 7.6221 | 90.0 | 101.6 | 90.0 |
oqmd-757300 | box | -6.8299 | -6.8299 | 6.8841 | 4.9212 | 7.6982 | 90.0 | 103.2 | 90.0 |
oqmd-757302 | box | -6.8145 | -6.8145 | 5.7272 | 4.9354 | 7.6062 | 90.0 | 101.3 | 90.0 |
B2--CsCl | dynamic | -6.8074 | -6.8074 | 3.4322 | 3.4322 | 3.4322 | 90.0 | 90.0 | 90.0 |
oqmd-757297 | box | -6.7983 | -6.7983 | 4.8829 | 6.9306 | 9.9931 | 90.0 | 90.0 | 90.0 |
oqmd-757312 | dynamic | -6.7905 | -6.7905 | 6.1335 | 5.3951 | 4.9944 | 90.0 | 90.0 | 90.0 |
oqmd-757301 | dynamic | -6.7895 | -6.7895 | 3.1697 | 4.9898 | 5.2262 | 90.0 | 90.0 | 90.0 |
oqmd-757313 | dynamic | -6.7888 | -6.7888 | 4.9651 | 12.283 | 5.4088 | 90.0 | 90.0 | 90.0 |
oqmd-1230506 | dynamic | -6.7886 | -6.7886 | 3.1379 | 3.1379 | 4.8516 | 90.0 | 90.0 | 120.0 |
oqmd-757301 | box | -6.7865 | -6.7865 | 3.1683 | 4.9724 | 5.2511 | 90.0 | 90.0 | 90.0 |
oqmd-757292 | dynamic | -6.7861 | -6.7861 | 6.2699 | 15.9762 | 4.9531 | 90.0 | 90.0 | 90.0 |
oqmd-757322 | dynamic | -6.7851 | -6.7851 | 4.9518 | 6.2222 | 5.3773 | 90.0 | 90.0 | 90.0 |
oqmd-757304 | dynamic | -6.7835 | -6.7835 | 6.22 | 6.22 | 4.9482 | 90.0 | 90.0 | 120.0 |
oqmd-757304 | box | -6.782 | -6.782 | 6.2158 | 6.2158 | 4.9528 | 90.0 | 90.0 | 120.0 |
oqmd-757292 | box | -6.7786 | -6.7786 | 6.2656 | 15.9675 | 4.9613 | 90.0 | 90.0 | 90.0 |
oqmd-757298 | dynamic | -6.7782 | -6.7782 | 4.9552 | 12.3624 | 5.4007 | 90.0 | 90.0 | 90.0 |
oqmd-1221341 | box | -6.7743 | -6.7743 | 4.9554 | 3.2031 | 5.1451 | 90.0 | 90.0 | 90.0 |
oqmd-757296 | dynamic | -6.7733 | -6.7733 | 4.943 | 9.0964 | 5.7192 | 90.0 | 90.0 | 90.0 |
oqmd-326643 | box | -6.7527 | -6.7527 | 3.1217 | 3.1217 | 14.7509 | 90.0 | 90.0 | 120.0 |
oqmd-757318 | dynamic | -6.7507 | -6.7507 | 4.8654 | 9.2959 | 5.7027 | 90.0 | 90.0 | 90.0 |
oqmd-757312 | box | -6.7233 | -6.7233 | 6.0592 | 5.3931 | 5.1034 | 90.0 | 90.0 | 90.0 |
oqmd-757298 | box | -6.722 | -6.722 | 5.0431 | 11.9642 | 5.541 | 90.0 | 90.0 | 90.0 |
oqmd-757322 | box | -6.7187 | -6.7187 | 5.0825 | 6.1005 | 5.3866 | 90.0 | 90.0 | 90.0 |
oqmd-757313 | box | -6.7038 | -6.7038 | 4.879 | 12.4009 | 5.5075 | 90.0 | 90.0 | 90.0 |
oqmd-757296 | box | -6.6892 | -6.6892 | 4.7863 | 9.1432 | 5.7717 | 90.0 | 90.0 | 90.0 |
oqmd-757318 | box | -6.6783 | -6.6783 | 4.7117 | 9.3002 | 5.7465 | 90.0 | 90.0 | 90.0 |
oqmd-757319 | box | -6.6634 | -6.6634 | 5.1505 | 3.1085 | 5.249 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -5.5833 | -5.5833 | 5.6495 | 5.6495 | 5.6495 | 90.0 | 90.0 | 90.0 |
oqmd-1227020 | box | -4.7714 | -4.7714 | 4.3772 | 4.3772 | 6.9556 | 90.0 | 90.0 | 120.0 |
B3--ZnS--cubic-zinc-blende | static | -4.5582 | -4.5582 | 6.0743 | 6.0743 | 6.0743 | 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) |
---|
oqmd-757317 | dynamic | -6.7262 | -6.7262 | 8.6791 | 4.9828 | 12.2233 | 90.0 | 90.1 | 90.0 |
oqmd-757309 | dynamic | -6.6843 | -6.6843 | 3.4469 | 14.9917 | 4.9819 | 90.0 | 90.0 | 90.0 |
oqmd-757309 | box | -6.6745 | -6.6745 | 3.4432 | 14.9937 | 4.9863 | 90.0 | 90.0 | 90.0 |
oqmd-757317 | box | -6.6538 | -6.6538 | 8.7773 | 4.9087 | 12.1849 | 90.0 | 91.6 | 90.0 |
oqmd-757316 | dynamic | -6.6304 | -6.6304 | 5.4769 | 5.4769 | 4.9764 | 90.0 | 90.0 | 120.0 |
oqmd-757293 | dynamic | -6.629 | -6.629 | 5.0181 | 9.5115 | 5.4204 | 90.0 | 90.0 | 90.0 |
oqmd-757316 | box | -6.618 | -6.618 | 5.4871 | 5.4871 | 4.9551 | 90.0 | 90.0 | 120.0 |
oqmd-757303 | dynamic | -6.6143 | -6.6143 | 9.4255 | 5.451 | 5.0262 | 90.0 | 90.0 | 90.0 |
oqmd-757293 | box | -6.5727 | -6.5727 | 5.0334 | 9.2055 | 5.6345 | 90.0 | 90.0 | 90.0 |
oqmd-757303 | box | -6.5412 | -6.5412 | 9.3008 | 5.43 | 5.1721 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -6.2898 | -6.2898 | 6.5662 | 6.5662 | 6.5662 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
D0_3--BiF3 = oqmd-314796
L1_2--AuCu3 = oqmd-345292
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | dynamic | -6.5981 | -6.5981 | 7.0929 | 7.0929 | 7.0929 | 90.0 | 90.0 | 90.0 |
oqmd-757323 | box | -6.5766 | -6.5766 | 4.9989 | 7.0798 | 5.0258 | 90.0 | 90.0 | 90.0 |
oqmd-320806 | dynamic | -6.5332 | -6.5332 | 6.3567 | 6.3567 | 5.0155 | 90.0 | 90.0 | 120.0 |
oqmd-320806 | box | -6.5319 | -6.5319 | 6.364 | 6.364 | 5.0028 | 90.0 | 90.0 | 120.0 |
A15--Cr3Si | dynamic | -6.5177 | -6.5177 | 5.6032 | 5.6032 | 5.6032 | 90.0 | 90.0 | 90.0 |
oqmd-304254 | dynamic | -6.4926 | -6.4926 | 4.4717 | 4.4717 | 8.8161 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -6.4912 | -6.4912 | 4.4517 | 4.4517 | 4.4517 | 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) |
---|
oqmd-757308 | static | -6.4855 | -6.4855 | 5.5359 | 5.5359 | 5.072 | 90.0 | 90.0 | 120.0 |
oqmd-757308 | box | -6.4763 | -6.4763 | 5.5456 | 5.5456 | 5.047 | 90.0 | 90.0 | 120.0 |
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Reference structure matches:
A1--Cu--fcc = mp-6986, oqmd-7517, oqmd-1214574
A15--beta-W = oqmd-1215019, oqmd-1280388
A2--W--bcc = mp-50, oqmd-676287, oqmd-676531, oqmd-1215197
A3'--alpha-La--double-hcp = oqmd-1215465
A3--Mg--hcp = oqmd-1215375
A4--C--dc = oqmd-1215554
A5--beta-Sn = oqmd-1215643
A6--In--bct = oqmd-1215732
Ah--alpha-Po--sc = mp-1217756
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
A2--W--bcc | dynamic | -8.0918 | -8.0918 | 3.3023 | 3.3023 | 3.3023 | 90.0 | 90.0 | 90.0 |
oqmd-670903 | dynamic | -8.0648 | -8.0648 | 10.156 | 10.156 | 5.3134 | 90.0 | 90.0 | 90.0 |
A15--beta-W | dynamic | -8.0645 | -8.0645 | 5.2678 | 5.2678 | 5.2678 | 90.0 | 90.0 | 90.0 |
mp-569794 | box | -8.0637 | -8.0637 | 10.1641 | 10.1641 | 5.3082 | 90.0 | 90.0 | 90.0 |
oqmd-670903 | box | -8.0637 | -8.0637 | 10.1649 | 10.1649 | 5.3076 | 90.0 | 90.0 | 90.0 |
oqmd-9754 | box | -8.0637 | -8.0637 | 10.1651 | 10.1651 | 5.3075 | 90.0 | 90.0 | 90.0 |
oqmd-16591 | box | -8.0636 | -8.0636 | 10.1648 | 10.1648 | 5.3077 | 90.0 | 90.0 | 90.0 |
mp-42 | box | -8.0622 | -8.0622 | 10.1637 | 10.1637 | 5.309 | 90.0 | 90.0 | 90.0 |
oqmd-1214841 | dynamic | -8.0301 | -8.0301 | 10.1971 | 10.1971 | 10.1971 | 90.0 | 90.0 | 90.0 |
oqmd-1214841 | box | -8.029 | -8.029 | 10.1995 | 10.1995 | 10.1995 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | dynamic | -8.0039 | -8.0039 | 2.9571 | 2.9571 | 4.7817 | 90.0 | 90.0 | 120.0 |
A3'--alpha-La--double-hcp | dynamic | -7.9958 | -7.9958 | 2.9524 | 2.9524 | 9.5965 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | dynamic | -7.9879 | -7.9879 | 4.169 | 4.169 | 4.169 | 90.0 | 90.0 | 90.0 |
oqmd-1214930 | static | -7.9768 | -7.9768 | 7.1639 | 7.1639 | 7.1639 | 90.0 | 90.0 | 90.0 |
oqmd-1214930 | box | -7.9749 | -7.9749 | 7.1672 | 7.1672 | 7.1672 | 90.0 | 90.0 | 90.0 |
oqmd-1215286 | box | -7.9739 | -7.9739 | 2.8622 | 5.2457 | 4.8285 | 90.0 | 90.0 | 90.0 |
oqmd-1215108 | box | -7.6751 | -7.6751 | 3.0647 | 4.7769 | 10.1313 | 90.0 | 90.0 | 90.0 |
oqmd-1214752 | box | -7.6708 | -7.6708 | 3.0821 | 4.7746 | 10.1526 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -7.3431 | -7.3431 | 5.1317 | 5.1317 | 2.8225 | 90.0 | 90.0 | 90.0 |
oqmd-52302 | box | -7.0211 | -7.0211 | 5.3116 | 5.3116 | 2.6956 | 90.0 | 90.0 | 90.0 |
oqmd-9753 | box | -7.0157 | -7.0157 | 5.3119 | 5.3119 | 2.6954 | 90.0 | 90.0 | 90.0 |
oqmd-9752 | box | -7.003 | -7.003 | 10.2932 | 10.2932 | 4.7671 | 90.0 | 90.0 | 90.0 |
mp-697196 | box | -7.0015 | -7.0015 | 10.296 | 10.296 | 4.7668 | 90.0 | 90.0 | 90.0 |
mp-1095086 | box | -6.8212 | -6.8212 | 4.9888 | 4.9888 | 7.979 | 90.0 | 90.0 | 120.0 |
Ah--alpha-Po--sc | static | -6.786 | -6.786 | 2.6771 | 2.6771 | 2.6771 | 90.0 | 90.0 | 90.0 |
oqmd-1215999 | box | -6.7191 | -6.7191 | 4.438 | 4.438 | 4.8506 | 90.0 | 90.0 | 120.0 |
A7--alpha-As | box | -6.5259 | -6.5259 | 3.7084 | 3.7084 | 10.1235 | 90.0 | 90.0 | 120.0 |
A4--C--dc | static | -5.7681 | -5.7681 | 5.7579 | 5.7579 | 5.7579 | 90.0 | 90.0 | 90.0 |
mp-1217805 | static | -3.9558 | -3.9558 | 30.7122 | 30.7132 | 2.3561 | 90.0 | 90.0 | 90.0 |
mp-1076923 | static | -3.9558 | -3.9558 | 22.6986 | 22.6986 | 2.3561 | 90.0 | 90.0 | 90.0 |
A15--beta-W | box | -1.0044 | -1.0044 | 8.8854 | 8.8854 | 8.8854 | 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 | -6.3524 | -6.3524 | 6.2083 | 6.2083 | 6.2083 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | static | -0.0 | -0.0 | 11.547 | 11.547 | 11.547 | 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 | -6.7971 | -6.7971 | 6.7294 | 6.7294 | 6.7294 | 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 | box | -6.68 | -6.68 | 6.4688 | 6.4688 | 6.4688 | 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) |
---|
A15--Cr3Si | dynamic | -7.3314 | -7.3314 | 5.229 | 5.229 | 5.229 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -7.2538 | -7.2538 | 4.1424 | 4.1424 | 4.1424 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -7.2521 | -7.2521 | 6.5416 | 6.5416 | 6.5416 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | box | -0.8073 | -0.8073 | 8.8925 | 8.8925 | 8.8925 | 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 | -7.5791 | -7.5791 | 6.789 | 6.789 | 6.789 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -7.5192 | -7.5192 | 5.3819 | 5.3819 | 5.3819 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -7.4736 | -7.4736 | 4.2634 | 4.2634 | 4.2634 | 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) |
---|
L1_0--AuCu | dynamic | -6.4946 | -6.4946 | 2.9553 | 2.9553 | 4.0159 | 90.0 | 90.0 | 90.0 |
B2--CsCl | static | -6.407 | -6.407 | 3.2561 | 3.2561 | 3.2561 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -5.0928 | -5.0928 | 5.4336 | 5.4336 | 5.4336 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | static | -4.2474 | -4.2474 | 5.8055 | 5.8055 | 5.8055 | 90.0 | 90.0 | 90.0 |
B2--CsCl | box | -0.191 | -0.191 | 5.737 | 5.737 | 5.737 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | static | -0.0 | -0.0 | 11.547 | 11.547 | 11.547 | 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 | -5.3965 | -5.3965 | 6.1901 | 6.1901 | 6.1901 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | box | -0.0712 | -0.0712 | 11.4985 | 11.4985 | 11.4985 | 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 | -6.0005 | -6.0005 | 6.7225 | 6.7225 | 6.7225 | 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) |
---|
L1_2--AuCu3 | dynamic | -5.6828 | -5.6828 | 4.1168 | 4.1168 | 4.1168 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -5.6195 | -5.6195 | 6.4867 | 6.4867 | 6.4867 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -5.6176 | -5.6176 | 5.1888 | 5.1888 | 5.1888 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -1.2073 | -1.2073 | 9.9868 | 9.9868 | 9.9868 | 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 | -6.1864 | -6.1864 | 6.8197 | 6.8197 | 6.8197 | 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) |
---|
L1_0--AuCu | dynamic | -7.0588 | -7.0588 | 3.1991 | 3.1991 | 4.0042 | 90.0 | 90.0 | 90.0 |
B2--CsCl | dynamic | -7.0526 | -7.0526 | 3.4387 | 3.4387 | 3.4387 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | dynamic | -5.9395 | -5.9395 | 5.6383 | 5.6383 | 5.6383 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | static | -4.5439 | -4.5439 | 6.0647 | 6.0647 | 6.0647 | 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 | -6.2455 | -6.2455 | 6.5949 | 6.5949 | 6.5949 | 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 | -6.7022 | -6.7022 | 7.0993 | 7.0993 | 7.0993 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -6.6664 | -6.6664 | 4.4488 | 4.4488 | 4.4488 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -6.6413 | -6.6413 | 5.6053 | 5.6053 | 5.6053 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
A1--Cu--fcc = mp-6985, oqmd-676147
A15--beta-W = oqmd-1215024
A2--W--bcc = mp-73, oqmd-8390
A3'--alpha-La--double-hcp = oqmd-1215470
A3--Mg--hcp = mp-46, oqmd-8079, oqmd-755820, oqmd-755821, oqmd-755822, oqmd-755823, oqmd-755827, oqmd-755834, oqmd-755836, oqmd-755845
A4--C--dc = oqmd-1215559
A5--beta-Sn = oqmd-1215648
A6--In--bct = oqmd-1215737
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
A3--Mg--hcp | dynamic | -4.8727 | -4.8727 | 2.9453 | 2.9453 | 4.6874 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | box | -4.8727 | -4.8727 | 2.9453 | 2.9453 | 4.6874 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | box | -4.8727 | -4.8727 | 2.9452 | 2.9452 | 4.6874 | 90.0 | 90.0 | 120.0 |
oqmd-1215291 | box | -4.871 | -4.871 | 2.9356 | 5.1164 | 4.6896 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | dynamic | -4.8489 | -4.8489 | 3.2661 | 3.2661 | 3.2661 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | box | -4.8479 | -4.8479 | 2.9331 | 2.9331 | 9.4641 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | dynamic | -4.8245 | -4.8245 | 4.133 | 4.133 | 4.133 | 90.0 | 90.0 | 90.0 |
oqmd-1215915 | box | -4.8244 | -4.8244 | 2.9225 | 2.9225 | 7.1586 | 90.0 | 90.0 | 120.0 |
oqmd-1214935 | dynamic | -4.8237 | -4.8237 | 7.085 | 7.085 | 7.085 | 90.0 | 90.0 | 90.0 |
oqmd-1214846 | dynamic | -4.8015 | -4.8015 | 10.0909 | 10.0909 | 10.0909 | 90.0 | 90.0 | 90.0 |
A15--beta-W | dynamic | -4.7966 | -4.7966 | 5.2081 | 5.2081 | 5.2081 | 90.0 | 90.0 | 90.0 |
oqmd-1214846 | box | -4.7858 | -4.7858 | 10.093 | 10.093 | 10.093 | 90.0 | 90.0 | 90.0 |
oqmd-1214935 | box | -4.7658 | -4.7658 | 7.111 | 7.111 | 7.111 | 90.0 | 90.0 | 90.0 |
mp-1245320 | dynamic | -4.7449 | -4.7449 | 11.9536 | 12.0631 | 12.5251 | 89.5 | 88.6 | 88.5 |
mp-1245006 | dynamic | -4.7348 | -4.7348 | 12.084 | 12.1998 | 12.2436 | 94.2 | 90.9 | 91.6 |
mp-1245164 | dynamic | -4.7323 | -4.7323 | 12.2018 | 12.2033 | 12.4182 | 82.8 | 82.1 | 82.4 |
oqmd-9315 | dynamic | -4.7291 | -4.7291 | 4.6611 | 4.6611 | 2.8299 | 90.0 | 90.0 | 120.0 |
mp-1244924 | dynamic | -4.7108 | -4.7108 | 11.4521 | 12.3136 | 12.931 | 92.0 | 90.1 | 93.5 |
mp-1245170 | dynamic | -4.7095 | -4.7095 | 11.9191 | 12.0676 | 12.6745 | 92.0 | 93.7 | 92.9 |
mp-1245164 | box | -4.6545 | -4.6545 | 12.1699 | 12.2274 | 12.4954 | 80.5 | 82.5 | 82.9 |
mp-1245006 | box | -4.6323 | -4.6323 | 11.8865 | 12.1977 | 12.5124 | 92.8 | 91.1 | 92.2 |
mp-1245320 | box | -4.6304 | -4.6304 | 11.9548 | 12.1117 | 12.5368 | 88.9 | 87.9 | 89.9 |
mp-1244924 | box | -4.6015 | -4.6015 | 11.666 | 12.3938 | 12.6618 | 91.8 | 91.6 | 93.0 |
mp-1245170 | box | -4.5999 | -4.5999 | 12.0166 | 12.107 | 12.5636 | 93.1 | 91.3 | 91.5 |
oqmd-1215113 | dynamic | -4.3306 | -4.3306 | 3.4951 | 4.6584 | 9.5161 | 90.0 | 90.0 | 90.0 |
oqmd-1214757 | box | -4.3293 | -4.3293 | 3.4908 | 4.6643 | 9.5562 | 90.0 | 90.0 | 90.0 |
oqmd-1215113 | box | -4.3049 | -4.3049 | 3.1251 | 4.8368 | 9.9446 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -4.2463 | -4.2463 | 5.3221 | 5.3221 | 2.7018 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | static | -3.6235 | -3.6235 | 2.7734 | 2.7734 | 2.7734 | 90.0 | 90.0 | 90.0 |
oqmd-1216004 | box | -3.4179 | -3.4179 | 4.5215 | 4.5215 | 4.9746 | 90.0 | 90.0 | 120.0 |
A4--C--dc | static | -2.6084 | -2.6084 | 5.8457 | 5.8457 | 5.8457 | 90.0 | 90.0 | 90.0 |
A15--beta-W | box | -0.3019 | -0.3019 | 8.9263 | 8.9263 | 8.9263 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -0.0 | -0.0 | 9.6421 | 9.6421 | 5.3031 | 90.0 | 90.0 | 90.0 |
A7--alpha-As | static | -0.0 | -0.0 | 7.4701 | 7.4701 | 20.7444 | 90.0 | 90.0 | 120.0 |
A4--C--dc | static | -0.0 | -0.0 | 11.547 | 11.547 | 11.547 | 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 | -4.9386 | -4.9386 | 6.3483 | 6.3483 | 6.3483 | 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 | -5.2309 | -5.2309 | 6.7156 | 6.7156 | 6.7156 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -5.1636 | -5.1636 | 4.235 | 4.235 | 4.235 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -5.0365 | -5.0365 | 5.3389 | 5.3389 | 5.3389 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -4.8638 | -4.8638 | 5.7648 | 5.7648 | 5.7648 | 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 | -5.5758 | -5.5758 | 3.4311 | 3.4311 | 3.4311 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -4.7785 | -4.7785 | 5.5596 | 5.5596 | 5.5596 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | box | -3.3273 | -3.3273 | 5.8608 | 5.8608 | 5.8608 | 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 | -5.537 | -5.537 | 6.575 | 6.575 | 6.575 | 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 | -5.9713 | -5.9713 | 7.0681 | 7.0681 | 7.0681 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -5.9197 | -5.9197 | 5.6112 | 5.6112 | 5.6112 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -5.9007 | -5.9007 | 4.4605 | 4.4605 | 4.4605 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
A1--Cu--fcc = mp-8635, oqmd-7509
A15--beta-W = oqmd-1215034
A2--W--bcc = mp-41, oqmd-9320
A3'--alpha-La--double-hcp = oqmd-1215480
A3--Mg--hcp = mp-131, oqmd-67408, oqmd-758445, oqmd-758446, oqmd-758447, oqmd-758451, oqmd-758458, oqmd-758460, oqmd-758469
A4--C--dc = oqmd-1215569
A5--beta-Sn = oqmd-1215658
A6--In--bct = oqmd-1215747
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
A3--Mg--hcp | dynamic | -6.3639 | -6.3639 | 3.2308 | 3.2308 | 5.1252 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | box | -6.3639 | -6.3639 | 3.2307 | 3.2307 | 5.1252 | 90.0 | 90.0 | 120.0 |
oqmd-758444 | box | -6.3638 | -6.3638 | 3.2322 | 5.5935 | 5.1253 | 90.0 | 90.0 | 90.0 |
oqmd-1215301 | box | -6.3614 | -6.3614 | 3.2409 | 5.5761 | 5.1279 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | dynamic | -6.3449 | -6.3449 | 3.5801 | 3.5801 | 3.5801 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | dynamic | -6.3355 | -6.3355 | 3.2169 | 3.2169 | 10.3664 | 90.0 | 90.0 | 120.0 |
oqmd-1214945 | dynamic | -6.3298 | -6.3298 | 7.7577 | 7.7577 | 7.7577 | 90.0 | 90.0 | 90.0 |
A1--Cu--fcc | dynamic | -6.3092 | -6.3092 | 4.5328 | 4.5328 | 4.5328 | 90.0 | 90.0 | 90.0 |
oqmd-1214856 | dynamic | -6.3058 | -6.3058 | 11.0531 | 11.0531 | 11.0531 | 90.0 | 90.0 | 90.0 |
oqmd-1214856 | box | -6.2951 | -6.2951 | 11.0566 | 11.0566 | 11.0566 | 90.0 | 90.0 | 90.0 |
A15--beta-W | dynamic | -6.2886 | -6.2886 | 5.7079 | 5.7079 | 5.7079 | 90.0 | 90.0 | 90.0 |
oqmd-1214945 | box | -6.2873 | -6.2873 | 7.774 | 7.774 | 7.774 | 90.0 | 90.0 | 90.0 |
mp-1077723 | box | -6.2068 | -6.2068 | 8.1065 | 8.5746 | 5.4053 | 90.0 | 131.7 | 90.0 |
oqmd-1214767 | dynamic | -5.7015 | -5.7015 | 3.8146 | 5.1171 | 10.2762 | 90.0 | 90.0 | 90.0 |
oqmd-1214767 | box | -5.6779 | -5.6779 | 3.5963 | 5.2113 | 10.5453 | 90.0 | 90.0 | 90.0 |
oqmd-1215123 | box | -5.6638 | -5.6638 | 5.2699 | 10.7532 | 3.4692 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | box | -5.5789 | -5.5789 | 5.8159 | 5.8159 | 2.9616 | 90.0 | 90.0 | 90.0 |
mp-1056376 | static | -5.4818 | -5.4818 | 3.0581 | 3.0581 | 3.1918 | 90.0 | 90.0 | 120.0 |
mp-1178608 | dynamic | -5.0071 | -5.0071 | 2.947 | 2.947 | 7.6005 | 90.0 | 90.0 | 120.0 |
Ah--alpha-Po--sc | static | -4.7718 | -4.7718 | 3.0344 | 3.0344 | 3.0344 | 90.0 | 90.0 | 90.0 |
A4--C--dc | static | -3.2984 | -3.2984 | 6.5138 | 6.5138 | 6.5138 | 90.0 | 90.0 | 90.0 |