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Reference structure matches:
A1--Cu--fcc = mp-30, oqmd-592441, oqmd-593869, oqmd-594301, oqmd-594302, oqmd-594517, oqmd-594518, oqmd-594519, oqmd-594520, oqmd-598513, oqmd-635950, oqmd-1214520
A15--beta-W = oqmd-1214965
A2--W--bcc = mp-998890, oqmd-637373, oqmd-1215143
A3'--alpha-La--double-hcp = mp-989695, oqmd-1215411
A3--Mg--hcp = mp-989782, oqmd-1215321
A4--C--dc = oqmd-1215500
A5--beta-Sn = oqmd-1215589
A6--In--bct = mp-1010136, oqmd-1215678
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
A1--Cu--fcc | dynamic | -3.2764 | -3.2764 | 3.6406 | 3.6406 | 3.6406 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | dynamic | -3.273 | -3.273 | 2.5721 | 2.5721 | 8.4172 | 90.0 | 90.0 | 120.0 |
oqmd-1216034 | static | -3.2719 | -3.2719 | 2.5714 | 2.5714 | 18.9441 | 90.0 | 90.0 | 120.0 |
oqmd-1216034 | dynamic | -3.2719 | -3.2719 | 2.5714 | 2.5714 | 18.9439 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | static | -3.2697 | -3.2697 | 2.5701 | 2.5701 | 4.2122 | 90.0 | 90.0 | 120.0 |
oqmd-1215232 | box | -3.2693 | -3.2693 | 2.5577 | 4.4751 | 4.2116 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | box | -3.2361 | -3.2361 | 2.896 | 2.896 | 2.896 | 90.0 | 90.0 | 90.0 |
oqmd-1214876 | dynamic | -3.232 | -3.232 | 6.2725 | 6.2725 | 6.2725 | 90.0 | 90.0 | 90.0 |
oqmd-1214876 | box | -3.231 | -3.231 | 6.2694 | 6.2694 | 6.2694 | 90.0 | 90.0 | 90.0 |
A15--beta-W | dynamic | -3.2277 | -3.2277 | 4.6331 | 4.6331 | 4.6331 | 90.0 | 90.0 | 90.0 |
oqmd-1214787 | dynamic | -3.2138 | -3.2138 | 8.9498 | 8.9498 | 8.9498 | 90.0 | 90.0 | 90.0 |
oqmd-1214787 | box | -3.2061 | -3.2061 | 8.9678 | 8.9678 | 8.9678 | 90.0 | 90.0 | 90.0 |
mp-1120774 | dynamic | -3.1708 | -3.1708 | 2.5505 | 2.5505 | 24.9293 | 90.0 | 90.0 | 120.0 |
mp-1120774 | static | -3.1708 | -3.1708 | 2.5505 | 2.5505 | 24.9668 | 90.0 | 90.0 | 120.0 |
mp-1120774 | box | -3.1691 | -3.1691 | 2.5503 | 2.5503 | 24.8916 | 90.0 | 90.0 | 120.0 |
mp-1059259 | box | -3.0818 | -3.0818 | 8.187 | 2.4896 | 2.5037 | 90.0 | 90.2 | 90.0 |
oqmd-1215054 | box | -3.0443 | -3.0443 | 4.2294 | 8.9381 | 2.6454 | 90.0 | 90.0 | 90.0 |
oqmd-1277912 | static | -3.0102 | -3.0102 | 11.5172 | 11.5172 | 11.5172 | 90.0 | 90.0 | 90.0 |
oqmd-1277912 | box | -3.0093 | -3.0093 | 11.5105 | 11.5105 | 11.5105 | 90.0 | 90.0 | 90.0 |
oqmd-1214698 | box | -2.9958 | -2.9958 | 3.5386 | 8.4654 | 3.5385 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -2.8046 | -2.8046 | 4.4672 | 4.4672 | 2.4471 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | static | -2.6568 | -2.6568 | 2.4085 | 2.4085 | 2.4085 | 90.0 | 90.0 | 90.0 |
A7--alpha-As | box | -2.488 | -2.488 | 3.1857 | 3.1857 | 9.0015 | 90.0 | 90.0 | 120.0 |
A4--C--dc | static | -2.1355 | -2.1355 | 5.5259 | 5.5259 | 5.5259 | 90.0 | 90.0 | 90.0 |
mp-1056079 | static | -1.5719 | -1.5719 | 11.8429 | 2.2645 | 22.7476 | 90.0 | 101.9 | 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) |
---|
mp-1188077 | dynamic | -4.7698 | -4.7698 | 13.0351 | 9.1894 | 9.194 | 90.0 | 90.0 | 90.0 |
oqmd-20874 | box | -4.7571 | -4.7571 | 9.18 | 9.2015 | 13.0293 | 90.0 | 90.0 | 90.0 |
mp-1188077 | box | -4.7544 | -4.7544 | 13.0307 | 9.2093 | 9.1792 | 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-1072655 | box | -4.4494 | -4.4494 | 10.3268 | 4.2118 | 4.1772 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -4.0317 | -4.0317 | 5.9984 | 5.9984 | 5.9984 | 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-1006995 | dynamic | -5.6255 | -5.6255 | 4.7732 | 4.7732 | 20.7161 | 90.0 | 90.0 | 120.0 |
oqmd-1006995 | box | -5.6093 | -5.6093 | 4.7962 | 4.7962 | 20.6864 | 90.0 | 90.0 | 120.0 |
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Reference structure matches:
D0_3--BiF3 = oqmd-313842
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | dynamic | -4.2877 | -4.2877 | 6.0192 | 6.0192 | 6.0192 | 90.0 | 90.0 | 90.0 |
mp-1188040 | dynamic | -4.2687 | -4.2687 | 5.7116 | 5.7116 | 4.2111 | 90.0 | 90.0 | 120.0 |
mp-1188040 | box | -4.254 | -4.254 | 5.7389 | 5.7389 | 4.1903 | 90.0 | 90.0 | 120.0 |
L1_2--AuCu3 | box | -4.2158 | -4.2158 | 3.9781 | 3.9781 | 3.9781 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -4.1667 | -4.1667 | 4.8081 | 4.8081 | 4.8081 | 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-756635 | box | -5.1163 | -5.1163 | 8.1691 | 8.1691 | 4.5671 | 90.0 | 90.0 | 120.0 |
oqmd-756623 | box | -5.0867 | -5.0867 | 8.0697 | 8.0697 | 4.5214 | 90.0 | 90.0 | 120.0 |
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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-1216441 | dynamic | -4.1131 | -4.1131 | 11.2759 | 11.2759 | 8.3945 | 90.0 | 90.0 | 120.0 |
mp-1216441 | box | -4.1031 | -4.1031 | 11.2585 | 11.2585 | 8.3804 | 90.0 | 90.0 | 120.0 |
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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-17177 | dynamic | -3.9153 | -3.9153 | 6.8303 | 6.8303 | 6.8303 | 90.0 | 90.0 | 90.0 |
mp-30603 | box | -3.9152 | -3.9152 | 6.8298 | 6.8298 | 6.8298 | 90.0 | 90.0 | 90.0 |
oqmd-17177 | box | -3.9151 | -3.9151 | 6.8296 | 6.8296 | 6.8296 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
B2--CsCl = mp-2210, oqmd-116222
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
L1_0--AuCu | static | -5.0659 | -5.0659 | 2.9375 | 2.9375 | 3.9793 | 90.0 | 90.0 | 90.0 |
oqmd-756633 | dynamic | -5.0488 | -5.0488 | 6.2646 | 4.1228 | 5.6353 | 90.0 | 90.0 | 90.0 |
oqmd-21273 | box | -5.0367 | -5.0367 | 6.5589 | 8.427 | 5.2375 | 90.0 | 99.5 | 90.0 |
mp-1080022 | box | -5.0362 | -5.0362 | 6.5485 | 8.4638 | 5.2197 | 90.0 | 99.1 | 90.0 |
oqmd-756622 | dynamic | -5.0232 | -5.0232 | 6.7275 | 4.1221 | 7.668 | 90.0 | 91.1 | 90.0 |
B2--CsCl | static | -5.0213 | -5.0213 | 3.1937 | 3.1937 | 3.1937 | 90.0 | 90.0 | 90.0 |
oqmd-109114 | box | -5.0194 | -5.0194 | 6.736 | 8.2699 | 5.5421 | 90.0 | 107.9 | 90.0 |
oqmd-756620 | dynamic | -5.0098 | -5.0098 | 7.3305 | 12.6533 | 4.4452 | 90.0 | 90.0 | 90.0 |
oqmd-756620 | box | -4.9989 | -4.9989 | 7.2298 | 12.6668 | 4.5316 | 90.0 | 90.0 | 90.0 |
oqmd-756641 | dynamic | -4.9766 | -4.9766 | 4.3703 | 11.5298 | 5.4731 | 90.0 | 90.0 | 90.0 |
oqmd-756641 | box | -4.9681 | -4.9681 | 4.4583 | 11.644 | 5.3442 | 90.0 | 90.0 | 90.0 |
oqmd-756630 | dynamic | -4.9606 | -4.9606 | 4.1567 | 18.3786 | 4.4952 | 90.0 | 90.0 | 90.0 |
oqmd-756628 | dynamic | -4.9598 | -4.9598 | 6.6493 | 4.213 | 7.5636 | 90.0 | 90.1 | 90.0 |
oqmd-756649 | dynamic | -4.9143 | -4.9143 | 6.0317 | 4.376 | 7.8003 | 90.0 | 100.4 | 90.0 |
oqmd-756625 | box | -4.9126 | -4.9126 | 4.7023 | 5.8834 | 9.9498 | 90.0 | 90.0 | 90.0 |
oqmd-756628 | box | -4.9078 | -4.9078 | 6.017 | 4.541 | 7.5312 | 90.0 | 90.9 | 90.0 |
oqmd-756640 | box | -4.9036 | -4.9036 | 6.4438 | 4.6677 | 4.6661 | 90.0 | 90.0 | 90.0 |
oqmd-756630 | box | -4.8783 | -4.8783 | 4.683 | 15.8127 | 4.6847 | 90.0 | 90.0 | 90.0 |
oqmd-756649 | box | -4.8766 | -4.8766 | 6.0453 | 4.5232 | 7.6303 | 90.0 | 99.6 | 90.0 |
oqmd-756632 | box | -4.7257 | -4.7257 | 6.0232 | 6.0232 | 4.3991 | 90.0 | 90.0 | 120.0 |
B1--NaCl--rock-salt | dynamic | -4.648 | -4.648 | 5.583 | 5.583 | 5.583 | 90.0 | 90.0 | 90.0 |
mp-1067210 | box | -4.5949 | -4.5949 | 2.7063 | 4.6457 | 5.6061 | 90.0 | 95.9 | 90.0 |
B1--NaCl--rock-salt | static | -4.5513 | -4.5513 | 5.1749 | 5.1749 | 5.1749 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -3.9808 | -3.9808 | 5.8922 | 5.8922 | 5.8922 | 90.0 | 90.0 | 90.0 |
oqmd-756627 | box | -3.6405 | -3.6405 | 10.8271 | 19.1076 | 3.5582 | 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-583800 | dynamic | -5.5537 | -5.5537 | 12.2693 | 12.2693 | 12.2693 | 90.0 | 90.0 | 90.0 |
oqmd-19517 | box | -5.5534 | -5.5534 | 12.27 | 12.27 | 12.27 | 90.0 | 90.0 | 90.0 |
mp-583800 | box | -5.5533 | -5.5533 | 12.2698 | 12.2698 | 12.2698 | 90.0 | 90.0 | 90.0 |
oqmd-756631 | box | -5.5245 | -5.5245 | 11.4904 | 4.41 | 4.4141 | 90.0 | 90.0 | 90.0 |
oqmd-756637 | dynamic | -5.5222 | -5.5222 | 3.173 | 14.9735 | 4.8113 | 90.0 | 90.0 | 90.0 |
oqmd-756637 | box | -5.5009 | -5.5009 | 3.1802 | 14.9717 | 4.7898 | 90.0 | 90.0 | 90.0 |
oqmd-756645 | dynamic | -5.4148 | -5.4148 | 7.8407 | 4.2718 | 14.0228 | 90.0 | 91.3 | 90.0 |
oqmd-756621 | dynamic | -5.3979 | -5.3979 | 4.4228 | 8.5646 | 6.0745 | 90.0 | 90.0 | 90.0 |
oqmd-756645 | box | -5.377 | -5.377 | 7.7149 | 4.6574 | 13.0161 | 90.0 | 90.2 | 90.0 |
oqmd-756644 | dynamic | -5.3505 | -5.3505 | 4.7317 | 8.7589 | 5.6296 | 90.0 | 90.0 | 90.0 |
oqmd-756621 | box | -5.3352 | -5.3352 | 4.6811 | 8.857 | 5.5659 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -5.2244 | -5.2244 | 6.2008 | 6.2008 | 6.2008 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
D0_3--BiF3 = oqmd-310963
L1_2--AuCu3 = mp-580287
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
oqmd-300421 | dynamic | -5.6867 | -5.6867 | 4.0898 | 4.0898 | 9.5968 | 90.0 | 90.0 | 90.0 |
oqmd-29835 | box | -5.6864 | -5.6864 | 4.1126 | 4.1126 | 4.663 | 90.0 | 90.0 | 90.0 |
oqmd-29835 | dynamic | -5.6772 | -5.6772 | 4.553 | 4.553 | 3.9685 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -5.6717 | -5.6717 | 4.2631 | 4.2631 | 4.2631 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -5.6437 | -5.6437 | 6.7783 | 6.7783 | 6.7783 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -5.6427 | -5.6427 | 5.5422 | 5.5422 | 5.5422 | 90.0 | 90.0 | 90.0 |
oqmd-300421 | box | -5.6082 | -5.6082 | 4.6965 | 4.6965 | 7.376 | 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-756636 | static | -5.8861 | -5.8861 | 5.5105 | 5.5105 | 5.173 | 90.0 | 90.0 | 120.0 |
oqmd-756636 | box | -5.8859 | -5.8859 | 5.5444 | 5.5444 | 4.8414 | 90.0 | 90.0 | 120.0 |
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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 | -6.4686 | -6.4686 | 3.2204 | 3.2204 | 5.2154 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | box | -6.4686 | -6.4686 | 3.2203 | 3.2203 | 5.2154 | 90.0 | 90.0 | 120.0 |
oqmd-758444 | box | -6.4686 | -6.4686 | 3.2228 | 5.5738 | 5.2154 | 90.0 | 90.0 | 90.0 |
oqmd-1215301 | box | -6.4677 | -6.4677 | 3.2385 | 5.5463 | 5.2161 | 90.0 | 90.0 | 90.0 |
oqmd-1216106 | dynamic | -6.4584 | -6.4584 | 3.2178 | 3.2178 | 23.52 | 90.0 | 90.0 | 120.0 |
A3'--alpha-La--double-hcp | dynamic | -6.4532 | -6.4532 | 3.2166 | 3.2166 | 10.4641 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | dynamic | -6.4381 | -6.4381 | 4.5447 | 4.5447 | 4.5447 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | static | -6.4168 | -6.4168 | 3.5624 | 3.5624 | 3.5624 | 90.0 | 90.0 | 90.0 |
oqmd-1214945 | dynamic | -6.3473 | -6.3473 | 7.8209 | 7.8209 | 7.8209 | 90.0 | 90.0 | 90.0 |
oqmd-1214856 | dynamic | -6.3168 | -6.3168 | 11.019 | 11.019 | 11.019 | 90.0 | 90.0 | 90.0 |
oqmd-1214945 | box | -6.3114 | -6.3114 | 7.8383 | 7.8383 | 7.8383 | 90.0 | 90.0 | 90.0 |
oqmd-1214856 | box | -6.3069 | -6.3069 | 11.0215 | 11.0215 | 11.0215 | 90.0 | 90.0 | 90.0 |
A15--beta-W | dynamic | -6.2814 | -6.2814 | 5.681 | 5.681 | 5.681 | 90.0 | 90.0 | 90.0 |
oqmd-1215123 | box | -6.2351 | -6.2351 | 5.1904 | 10.9232 | 3.2686 | 90.0 | 90.0 | 90.0 |
mp-1056376 | static | -6.1525 | -6.1525 | 3.0807 | 3.0807 | 2.8138 | 90.0 | 90.0 | 120.0 |
A5--beta-Sn | dynamic | -6.1462 | -6.1462 | 5.4993 | 5.4993 | 2.9701 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | static | -5.7505 | -5.7505 | 2.8409 | 2.8409 | 2.8409 | 90.0 | 90.0 | 90.0 |
A7--alpha-As | box | -5.5706 | -5.5706 | 3.8622 | 3.8622 | 10.4216 | 90.0 | 90.0 | 120.0 |
oqmd-1216014 | box | -5.3643 | -5.3643 | 4.9639 | 4.9639 | 5.1116 | 90.0 | 90.0 | 120.0 |
mp-1178608 | dynamic | -4.9606 | -4.9606 | 3.1151 | 3.1151 | 7.6005 | 90.0 | 90.0 | 120.0 |
A4--C--dc | static | -4.6724 | -4.6724 | 6.15 | 6.15 | 6.15 | 90.0 | 90.0 | 90.0 |