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Reference structure matches:
A1--Cu--fcc = oqmd-1214512
A15--beta-W = oqmd-1214957
A2--W--bcc = oqmd-1215135
A3'--alpha-La--double-hcp = oqmd-1215403
A3--Mg--hcp = oqmd-1215313
A4--C--dc = mp-66, oqmd-675640
A5--beta-Sn = oqmd-1215581
A6--In--bct = mp-1181996, oqmd-1215670
A7--alpha-As = mp-169, oqmd-594528
Ah--alpha-Po--sc = mp-998866, oqmd-636457, oqmd-1214601
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-568286 | dynamic | -7.374 | -7.374 | 2.5552 | 4.4257 | 8.0283 | 90.0 | 90.0 | 90.0 |
mp-568363 | dynamic | -7.374 | -7.374 | 2.5552 | 4.4257 | 8.1499 | 90.0 | 90.0 | 90.0 |
mp-632329 | static | -7.374 | -7.374 | 4.4257 | 2.5552 | 3.16 | 90.0 | 94.0 | 90.0 |
mp-632329 | dynamic | -7.374 | -7.374 | 4.4257 | 2.5552 | 3.1606 | 90.0 | 93.8 | 90.0 |
oqmd-589493 | dynamic | -7.374 | -7.374 | 2.5552 | 2.5552 | 28.9572 | 90.0 | 90.0 | 120.0 |
mp-569416 | dynamic | -7.374 | -7.374 | 2.5552 | 2.5552 | 57.3585 | 90.0 | 90.0 | 120.0 |
mp-606949 | dynamic | -7.374 | -7.374 | 2.5552 | 2.5552 | 31.983 | 90.0 | 90.0 | 120.0 |
oqmd-589491 | dynamic | -7.374 | -7.374 | 2.5552 | 2.5552 | 33.3584 | 90.0 | 90.0 | 120.0 |
A7--alpha-As | dynamic | -7.374 | -7.374 | 2.5552 | 2.5552 | 10.2131 | 90.0 | 90.0 | 120.0 |
mp-997182 | dynamic | -7.374 | -7.374 | 2.5552 | 2.5552 | 14.9976 | 90.0 | 90.0 | 120.0 |
oqmd-1215937 | dynamic | -7.374 | -7.374 | 2.5552 | 2.5552 | 7.3725 | 90.0 | 90.0 | 120.0 |
mp-48 | dynamic | -7.374 | -7.374 | 2.5552 | 2.5552 | 7.8031 | 90.0 | 90.0 | 120.0 |
mp-1018088 | dynamic | -7.374 | -7.374 | 4.1726 | 4.1726 | 4.1726 | 90.0 | 90.0 | 90.0 |
mp-569304 | dynamic | -7.374 | -7.374 | 2.5552 | 2.5552 | 35.5669 | 90.0 | 90.0 | 120.0 |
oqmd-589492 | dynamic | -7.374 | -7.374 | 2.5552 | 2.5552 | 53.4961 | 90.0 | 90.0 | 120.0 |
oqmd-683820 | static | -7.374 | -7.374 | 2.5552 | 4.4257 | 6.7701 | 90.0 | 90.0 | 90.0 |
oqmd-590101 | dynamic | -7.374 | -7.374 | 2.5552 | 2.5552 | 6.7965 | 90.0 | 90.0 | 120.0 |
mp-990448 | dynamic | -7.374 | -7.374 | 2.5552 | 2.5552 | 9.9991 | 90.0 | 90.0 | 120.0 |
mp-568806 | dynamic | -7.374 | -7.374 | 2.5552 | 2.5552 | 3.83 | 90.0 | 90.0 | 120.0 |
mp-1040425 | dynamic | -7.374 | -7.374 | 2.5552 | 2.5552 | 19.9983 | 90.0 | 90.0 | 120.0 |
oqmd-610551 | static | -7.374 | -7.374 | 2.5552 | 2.5552 | 3.5011 | 90.0 | 90.0 | 120.0 |
oqmd-683819 | static | -7.374 | -7.374 | 2.5552 | 4.4257 | 6.6509 | 90.0 | 90.0 | 90.0 |
mp-937760 | dynamic | -7.374 | -7.374 | 2.5552 | 4.4257 | 7.98 | 90.0 | 90.0 | 90.0 |
oqmd-1214690 | static | -7.374 | -7.374 | 2.5552 | 4.4257 | 6.6767 | 90.0 | 90.0 | 90.0 |
A7--alpha-As | dynamic | -7.374 | -7.374 | 2.5552 | 2.5552 | 12.0611 | 90.0 | 90.0 | 120.0 |
oqmd-589493 | static | -7.374 | -7.374 | 2.5552 | 2.5552 | 28.9535 | 90.0 | 90.0 | 120.0 |
mp-569567 | dynamic | -7.3732 | -7.3732 | 2.5213 | 2.5213 | 43.2321 | 90.0 | 90.0 | 120.0 |
oqmd-599489 | static | -7.3732 | -7.3732 | 2.5213 | 2.5213 | 4.1173 | 90.0 | 90.0 | 120.0 |
oqmd-599492 | dynamic | -7.3732 | -7.3732 | 2.5213 | 2.5213 | 16.4694 | 90.0 | 90.0 | 120.0 |
oqmd-599491 | dynamic | -7.3732 | -7.3732 | 2.5213 | 2.5213 | 12.352 | 90.0 | 90.0 | 120.0 |
A4--C--dc | dynamic | -7.3732 | -7.3732 | 3.5657 | 3.5657 | 3.5657 | 90.0 | 90.0 | 90.0 |
mp-569517 | dynamic | -7.3732 | -7.3732 | 2.5213 | 2.5213 | 30.88 | 90.0 | 90.0 | 120.0 |
mp-611426 | dynamic | -7.3732 | -7.3732 | 2.5213 | 2.5213 | 8.2347 | 90.0 | 90.0 | 120.0 |
oqmd-599489 | box | -7.3731 | -7.3731 | 2.521 | 2.521 | 4.1186 | 90.0 | 90.0 | 120.0 |
mp-47 | box | -7.3731 | -7.3731 | 2.5209 | 2.5209 | 4.1187 | 90.0 | 90.0 | 120.0 |
mp-616440 | box | -7.3726 | -7.3726 | 2.5214 | 2.5214 | 16.4704 | 90.0 | 90.0 | 120.0 |
oqmd-599492 | box | -7.3725 | -7.3725 | 2.5212 | 2.5212 | 16.473 | 90.0 | 90.0 | 120.0 |
mp-611448 | box | -7.3723 | -7.3723 | 2.5213 | 2.5213 | 12.3541 | 90.0 | 90.0 | 120.0 |
oqmd-599491 | box | -7.3723 | -7.3723 | 2.5212 | 2.5212 | 12.355 | 90.0 | 90.0 | 120.0 |
mp-569567 | box | -7.3722 | -7.3722 | 2.5216 | 2.5216 | 43.2308 | 90.0 | 90.0 | 120.0 |
oqmd-599493 | box | -7.3721 | -7.3721 | 2.5213 | 2.5213 | 30.8866 | 90.0 | 90.0 | 120.0 |
mp-569517 | box | -7.3721 | -7.3721 | 2.5213 | 2.5213 | 30.8855 | 90.0 | 90.0 | 120.0 |
mp-611426 | box | -7.372 | -7.372 | 2.5212 | 2.5212 | 8.2369 | 90.0 | 90.0 | 120.0 |
oqmd-599490 | box | -7.3718 | -7.3718 | 2.5213 | 2.5213 | 8.2369 | 90.0 | 90.0 | 120.0 |
mp-1008374 | dynamic | -7.2974 | -7.2974 | 2.5166 | 7.9591 | 2.5595 | 90.0 | 90.0 | 90.0 |
mp-1008374 | box | -7.2104 | -7.2104 | 2.4962 | 8.0817 | 2.5551 | 90.0 | 90.0 | 90.0 |
mp-1078845 | dynamic | -7.1049 | -7.1049 | 4.2071 | 8.8067 | 2.541 | 90.0 | 90.0 | 90.0 |
mp-1078845 | box | -7.0936 | -7.0936 | 4.2245 | 8.8136 | 2.535 | 90.0 | 90.0 | 90.0 |
oqmd-637443 | dynamic | -7.0923 | -7.0923 | 5.2703 | 5.2703 | 5.2703 | 90.0 | 90.0 | 90.0 |
oqmd-637443 | box | -7.092 | -7.092 | 5.2697 | 5.2697 | 5.2697 | 90.0 | 90.0 | 90.0 |
mp-1188817 | box | -7.0919 | -7.0919 | 5.2694 | 5.2694 | 5.2694 | 90.0 | 90.0 | 90.0 |
mp-568410 | static | -7.05 | -7.05 | 4.8975 | 5.2856 | 4.4734 | 90.0 | 90.0 | 90.0 |
oqmd-610557 | box | -7.0127 | -7.0127 | 4.8769 | 5.3068 | 4.5181 | 90.0 | 90.0 | 90.0 |
oqmd-610556 | box | -7.0119 | -7.0119 | 4.8742 | 5.3151 | 4.5182 | 90.0 | 90.0 | 90.0 |
mp-568410 | box | -7.0091 | -7.0091 | 4.8665 | 5.3378 | 4.5185 | 90.0 | 90.0 | 90.0 |
mp-683919 | box | -6.9554 | -6.9554 | 10.522 | 18.0501 | 18.618 | 90.0 | 90.0 | 90.0 |
oqmd-689315 | box | -6.9272 | -6.9272 | 10.4666 | 18.0792 | 18.6433 | 90.0 | 90.0 | 90.0 |
mp-1008395 | dynamic | -6.9272 | -6.9272 | 4.3887 | 4.3887 | 2.5425 | 90.0 | 90.0 | 90.0 |
mp-1190171 | dynamic | -6.9196 | -6.9196 | 9.0939 | 2.5588 | 4.1705 | 90.0 | 90.0 | 90.0 |
mp-667273 | static | -6.917 | -6.917 | 14.5767 | 14.5767 | 14.5767 | 90.0 | 90.0 | 90.0 |
oqmd-677227 | static | -6.917 | -6.917 | 14.6217 | 14.6217 | 14.6217 | 90.0 | 90.0 | 90.0 |
mp-1196583 | static | -6.917 | -6.917 | 14.8518 | 14.8518 | 14.8518 | 90.0 | 90.0 | 90.0 |
mp-1080826 | dynamic | -6.9168 | -6.9168 | 9.1938 | 2.5591 | 4.1702 | 90.0 | 97.9 | 90.0 |
oqmd-637353 | box | -6.9136 | -6.9136 | 4.3974 | 4.3974 | 2.5362 | 90.0 | 90.0 | 90.0 |
mp-1196583 | box | -6.9105 | -6.9105 | 14.8547 | 14.8547 | 14.8547 | 90.0 | 90.0 | 90.0 |
oqmd-603085 | box | -6.9105 | -6.9105 | 14.4249 | 14.4249 | 14.4249 | 90.0 | 90.0 | 90.0 |
mp-667273 | box | -6.9083 | -6.9083 | 14.5809 | 14.5809 | 14.5809 | 90.0 | 90.0 | 90.0 |
oqmd-637352 | box | -6.905 | -6.905 | 9.1956 | 2.553 | 4.1729 | 90.0 | 97.0 | 90.0 |
mp-1080826 | box | -6.9046 | -6.9046 | 9.1935 | 2.553 | 4.1738 | 90.0 | 97.0 | 90.0 |
mp-568028 | dynamic | -6.9035 | -6.9035 | 8.179 | 14.088 | 9.518 | 90.0 | 90.0 | 90.0 |
oqmd-637130 | box | -6.9033 | -6.9033 | 9.1047 | 2.5531 | 4.1728 | 90.0 | 90.0 | 90.0 |
mp-1190171 | box | -6.9017 | -6.9017 | 9.103 | 2.5531 | 4.1731 | 90.0 | 90.0 | 90.0 |
oqmd-677227 | box | -6.8968 | -6.8968 | 14.6344 | 14.6344 | 14.6344 | 90.0 | 90.0 | 90.0 |
mp-1147718 | box | -6.8941 | -6.8941 | 10.5892 | 15.2127 | 9.5104 | 90.0 | 90.0 | 90.0 |
oqmd-595714 | box | -6.8901 | -6.8901 | 9.3721 | 9.4499 | 15.0535 | 90.0 | 90.0 | 90.0 |
mp-630227 | box | -6.883 | -6.883 | 9.4404 | 9.4674 | 15.7945 | 90.0 | 90.0 | 90.0 |
mp-579909 | static | -6.8724 | -6.8724 | 4.8573 | 5.2796 | 7.0755 | 90.0 | 90.0 | 90.0 |
mp-624889 | static | -6.8724 | -6.8724 | 4.8573 | 5.2796 | 5.8484 | 90.0 | 90.0 | 90.0 |
mp-624889 | dynamic | -6.8724 | -6.8724 | 4.8573 | 5.2796 | 5.322 | 90.0 | 90.0 | 90.0 |
oqmd-610552 | static | -6.8724 | -6.8724 | 4.8573 | 5.2796 | 6.6687 | 90.0 | 90.0 | 90.0 |
oqmd-614417 | box | -6.8689 | -6.8689 | 9.454 | 9.454 | 25.0137 | 90.0 | 90.0 | 120.0 |
mp-680372 | box | -6.8647 | -6.8647 | 9.469 | 9.469 | 25.7663 | 90.0 | 90.0 | 120.0 |
mp-624889 | box | -6.8538 | -6.8538 | 4.8843 | 5.2963 | 5.8256 | 90.0 | 90.0 | 90.0 |
oqmd-684627 | box | -6.8499 | -6.8499 | 9.4231 | 9.4231 | 15.7916 | 90.0 | 90.0 | 90.0 |
oqmd-610552 | box | -6.7468 | -6.7468 | 4.797 | 5.641 | 6.5673 | 90.0 | 90.0 | 90.0 |
mp-579909 | box | -6.7379 | -6.7379 | 4.7943 | 5.6546 | 6.9652 | 90.0 | 90.0 | 90.0 |
mp-568028 | box | -6.7291 | -6.7291 | 8.6916 | 14.5631 | 9.8729 | 90.0 | 90.0 | 90.0 |
mp-1244913 | dynamic | -6.6792 | -6.6792 | 9.4459 | 10.1561 | 10.7876 | 92.4 | 94.3 | 96.9 |
mp-1245190 | dynamic | -6.647 | -6.647 | 9.6631 | 9.8912 | 10.707 | 89.1 | 89.6 | 89.9 |
mp-24 | dynamic | -6.6009 | -6.6009 | 4.4285 | 4.4285 | 4.4285 | 90.0 | 90.0 | 90.0 |
mp-1244964 | dynamic | -6.5886 | -6.5886 | 9.6206 | 10.0526 | 10.8991 | 89.7 | 85.0 | 89.9 |
mp-24 | box | -6.5849 | -6.5849 | 4.4511 | 4.4511 | 4.4511 | 90.0 | 90.0 | 90.0 |
mp-1203645 | dynamic | -6.3913 | -6.3913 | 10.2911 | 4.9695 | 16.4453 | 90.0 | 110.9 | 90.0 |
mp-1205283 | box | -6.312 | -6.312 | 10.4742 | 13.7079 | 9.4074 | 90.0 | 90.0 | 90.0 |
mp-1194362 | dynamic | -5.9687 | -5.9687 | 9.5374 | 6.1781 | 9.7541 | 90.0 | 101.0 | 90.0 |
mp-1196857 | dynamic | -5.8336 | -5.8336 | 9.1718 | 18.949 | 5.8375 | 90.0 | 90.0 | 90.0 |
mp-1182692 | dynamic | -5.806 | -5.806 | 7.7501 | 10.5104 | 23.2578 | 96.2 | 92.1 | 111.3 |
mp-1197903 | dynamic | -5.8026 | -5.8026 | 7.625 | 9.1776 | 23.4972 | 98.1 | 97.6 | 103.6 |
mp-1182684 | dynamic | -5.7932 | -5.7932 | 11.4502 | 11.5099 | 14.4908 | 90.0 | 90.3 | 90.0 |
mp-570002 | dynamic | -5.7478 | -5.7478 | 5.0353 | 5.0353 | 5.0353 | 90.0 | 90.0 | 90.0 |
oqmd-585286 | box | -5.735 | -5.735 | 5.0384 | 5.0384 | 5.0384 | 90.0 | 90.0 | 90.0 |
mp-570002 | box | -5.7343 | -5.7343 | 5.0386 | 5.0386 | 5.0386 | 90.0 | 90.0 | 90.0 |
mp-1245190 | box | -5.6957 | -5.6957 | 10.7818 | 11.2704 | 11.377 | 89.3 | 90.0 | 87.9 |
oqmd-684315 | box | -5.5849 | -5.5849 | 10.8261 | 15.7608 | 9.3418 | 90.0 | 90.0 | 90.0 |
mp-1244964 | box | -5.4866 | -5.4866 | 10.8766 | 11.0772 | 11.7676 | 90.3 | 94.9 | 92.8 |
mp-1244913 | box | -5.1576 | -5.1576 | 11.3978 | 11.4977 | 11.8953 | 90.3 | 96.1 | 92.5 |
mp-1095534 | box | -4.7271 | -4.7271 | 10.7646 | 10.7646 | 2.4902 | 90.0 | 90.0 | 90.0 |
A7--alpha-As | box | -4.4148 | -4.4148 | 2.8624 | 2.8624 | 6.2728 | 90.0 | 90.0 | 120.0 |
mp-1205417 | box | -4.2097 | -4.2097 | 13.3974 | 13.3974 | 7.764 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | dynamic | -4.0808 | -4.0808 | 3.4249 | 3.4249 | 1.8066 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | dynamic | -4.0773 | -4.0773 | 1.7825 | 1.7825 | 1.7825 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | box | -4.0726 | -4.0726 | 2.4887 | 2.4887 | 4.2894 | 90.0 | 90.0 | 120.0 |
A6--In--bct | static | -3.9997 | -3.9997 | 1.6902 | 1.6902 | 6.2432 | 90.0 | 90.0 | 90.0 |
A6--In--bct | static | -3.9997 | -3.9997 | 1.6902 | 1.6902 | 6.3803 | 90.0 | 90.0 | 90.0 |
A6--In--bct | static | -3.9997 | -3.9997 | 1.6902 | 1.6902 | 3.5744 | 90.0 | 90.0 | 90.0 |
oqmd-1216026 | static | -3.9997 | -3.9997 | 2.3903 | 2.3903 | 9.1654 | 90.0 | 93.2 | 90.0 |
mp-1097832 | static | -3.9997 | -3.9997 | 2.3903 | 2.3903 | 9.8799 | 90.0 | 90.0 | 90.0 |
mp-1056957 | static | -3.9997 | -3.9997 | 2.3903 | 2.3903 | 6.399 | 90.0 | 90.0 | 90.0 |
mp-1192619 | box | -3.9408 | -3.9408 | 10.1563 | 10.1563 | 10.1563 | 90.0 | 90.0 | 90.0 |
mp-1182029 | dynamic | -3.9223 | -3.9223 | 1.5292 | 3.3388 | 3.443 | 90.0 | 98.9 | 90.0 |
mp-1182029 | static | -3.9223 | -3.9223 | 1.5292 | 3.3388 | 3.4306 | 90.0 | 97.5 | 90.0 |
oqmd-1214779 | box | -3.9005 | -3.9005 | 9.7405 | 9.7405 | 9.7405 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | dynamic | -3.4099 | -3.4099 | 2.16 | 2.16 | 2.16 | 90.0 | 90.0 | 90.0 |
A15--beta-W | box | -3.1912 | -3.1912 | 3.4674 | 3.4674 | 3.4674 | 90.0 | 90.0 | 90.0 |
A1--Cu--fcc | box | -2.8904 | -2.8904 | 2.739 | 2.739 | 2.739 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | box | -2.8903 | -2.8903 | 1.9367 | 1.9367 | 6.3261 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | box | -2.8903 | -2.8903 | 1.9366 | 1.9366 | 3.1633 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | dynamic | -2.8738 | -2.8738 | 1.857 | 1.857 | 4.3092 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | dynamic | 0.0 | 0.0 | 3.0645 | 3.0645 | 3.0645 | 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 | -7.0525 | -7.0525 | 4.9961 | 4.9961 | 4.9961 | 90.0 | 90.0 | 90.0 |
mp-1102811 | dynamic | -6.4975 | -6.4975 | 5.0967 | 5.0967 | 5.0967 | 90.0 | 90.0 | 90.0 |
mp-1102811 | box | -6.2577 | -6.2577 | 5.1573 | 5.1573 | 5.1573 | 90.0 | 90.0 | 90.0 |
mp-1019097 | box | -5.819 | -5.819 | 3.1088 | 3.1088 | 8.85 | 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 | -5.4929 | -5.4929 | 5.3228 | 5.3228 | 5.3228 | 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-1217054 | box | -5.9437 | -5.9437 | 3.0933 | 4.3976 | 4.9471 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | dynamic | -5.7115 | -5.7115 | 4.7374 | 4.7374 | 4.7374 | 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-1094034 | dynamic | -6.9367 | -6.9367 | 2.9848 | 2.9848 | 15.7153 | 90.0 | 90.0 | 120.0 |
mp-1094034 | box | -6.9049 | -6.9049 | 2.9914 | 2.9914 | 15.5754 | 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) |
---|
D0_3--BiF3 | dynamic | -6.5075 | -6.5075 | 4.9726 | 4.9726 | 4.9726 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -5.6467 | -5.6467 | 4.199 | 4.199 | 4.199 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | box | -5.6116 | -5.6116 | 3.1247 | 3.1247 | 3.1247 | 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 | static | -4.2876 | -4.2876 | 3.2474 | 3.2474 | 3.2474 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -4.2417 | -4.2417 | 4.9644 | 4.9644 | 4.9644 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | box | -4.2196 | -4.2196 | 4.2819 | 4.2819 | 4.2819 | 90.0 | 90.0 | 90.0 |
mp-1208199 | box | -4.1612 | -4.1612 | 2.9855 | 9.7518 | 4.2269 | 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-1217090 | dynamic | -7.0162 | -7.0162 | 2.9916 | 2.9916 | 59.5496 | 90.0 | 90.0 | 120.0 |
mp-27919 | dynamic | -7.0121 | -7.0121 | 5.9928 | 5.9928 | 14.8712 | 90.0 | 90.0 | 120.0 |
mp-27919 | box | -7.0014 | -7.0014 | 6.0062 | 6.0062 | 15.0154 | 90.0 | 90.0 | 120.0 |
mp-1217090 | box | -6.9824 | -6.9824 | 2.9982 | 2.9982 | 59.8883 | 90.0 | 90.0 | 120.0 |
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Reference structure matches:
B1--NaCl--rock-salt = mp-1002206
B3--ZnS--cubic-zinc-blende = mp-8062
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
B2--CsCl | dynamic | -6.9739 | -6.9739 | 2.6161 | 2.6161 | 2.6161 | 90.0 | 90.0 | 90.0 |
mp-567551 | dynamic | -6.755 | -6.755 | 3.5362 | 3.5362 | 43.2679 | 90.0 | 90.0 | 120.0 |
mp-570791 | dynamic | -6.6824 | -6.6824 | 3.535 | 3.535 | 51.3056 | 90.0 | 90.0 | 120.0 |
mp-570641 | dynamic | -6.6625 | -6.6625 | 3.5379 | 3.5379 | 61.6098 | 90.0 | 90.0 | 120.0 |
mp-11713 | dynamic | -6.6625 | -6.6625 | 3.5369 | 3.5369 | 39.3227 | 90.0 | 90.0 | 120.0 |
mp-568735 | dynamic | -6.6586 | -6.6586 | 3.5368 | 3.5368 | 49.1321 | 90.0 | 90.0 | 120.0 |
mp-568656 | dynamic | -6.6426 | -6.6426 | 3.5349 | 3.5349 | 26.2568 | 90.0 | 90.0 | 120.0 |
mp-570804 | dynamic | -6.633 | -6.633 | 3.5344 | 3.5344 | 101.1966 | 90.0 | 90.0 | 120.0 |
mp-9947 | dynamic | -6.6157 | -6.6157 | 3.534 | 3.534 | 56.5895 | 90.0 | 90.0 | 120.0 |
mp-582034 | dynamic | -6.6089 | -6.6089 | 3.5348 | 3.5348 | 55.5488 | 90.0 | 90.0 | 120.0 |
mp-624397 | dynamic | -6.6054 | -6.6054 | 3.5319 | 3.5319 | 87.6128 | 90.0 | 90.0 | 120.0 |
mp-571286 | dynamic | -6.5927 | -6.5927 | 3.5325 | 3.5325 | 96.283 | 90.0 | 90.0 | 120.0 |
mp-568696 | dynamic | -6.5622 | -6.5622 | 3.5363 | 3.5363 | 37.2141 | 90.0 | 90.0 | 120.0 |
mp-571298 | dynamic | -6.5299 | -6.5299 | 3.5335 | 3.5335 | 106.2413 | 90.0 | 90.0 | 120.0 |
mp-570985 | dynamic | -6.5291 | -6.5291 | 3.5331 | 3.5331 | 72.8999 | 90.0 | 90.0 | 120.0 |
mp-1199063 | dynamic | -6.5257 | -6.5257 | 3.5341 | 3.5341 | 228.3788 | 90.0 | 90.0 | 120.0 |
mp-1200692 | dynamic | -6.5047 | -6.5047 | 3.5331 | 3.5331 | 139.6409 | 90.0 | 90.0 | 120.0 |
mp-11714 | dynamic | -6.5019 | -6.5019 | 3.5261 | 3.5261 | 11.5138 | 90.0 | 90.0 | 120.0 |
mp-571286 | static | -6.5018 | -6.5018 | 3.5261 | 3.5261 | 103.6304 | 90.0 | 90.0 | 120.0 |
mp-567505 | dynamic | -6.5017 | -6.5017 | 3.5261 | 3.5261 | 23.0297 | 90.0 | 90.0 | 120.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -6.5016 | -6.5016 | 4.9865 | 4.9865 | 4.9865 | 90.0 | 90.0 | 90.0 |
mp-1200848 | dynamic | -6.474 | -6.474 | 3.5351 | 3.5351 | 204.3978 | 90.0 | 90.0 | 120.0 |
mp-1197730 | dynamic | -6.458 | -6.458 | 3.5359 | 3.5359 | 137.973 | 90.0 | 90.0 | 120.0 |
mp-1204356 | dynamic | -6.4471 | -6.4471 | 3.5322 | 3.5322 | 158.2139 | 90.0 | 90.0 | 120.0 |
mp-1200168 | dynamic | -6.4154 | -6.4154 | 3.5359 | 3.5359 | 238.376 | 90.0 | 90.0 | 120.0 |
B1--NaCl--rock-salt | dynamic | -6.3594 | -6.3594 | 4.4144 | 4.4144 | 4.4144 | 90.0 | 90.0 | 90.0 |
mp-570690 | dynamic | -6.3534 | -6.3534 | 3.5407 | 3.5407 | 72.6348 | 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) |
---|
C1--CaF2--fluorite | dynamic | -6.3219 | -6.3219 | 5.1756 | 5.1756 | 5.1756 | 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 | -5.7611 | -5.7611 | 5.75 | 5.75 | 5.75 | 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 | static | -4.728 | -4.728 | 3.5662 | 3.5662 | 3.5662 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -4.29 | -4.29 | 4.5563 | 4.5563 | 4.5563 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -4.2462 | -4.2462 | 5.8308 | 5.8308 | 5.8308 | 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 | -5.3094 | -5.3094 | 6.1391 | 6.1391 | 6.1391 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
B1--NaCl--rock-salt = mp-631
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
B1--NaCl--rock-salt | dynamic | -7.099 | -7.099 | 4.3301 | 4.3301 | 4.3301 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | dynamic | -6.3592 | -6.3592 | 4.5235 | 4.5235 | 4.5235 | 90.0 | 90.0 | 90.0 |
B2--CsCl | dynamic | -5.9953 | -5.9953 | 2.7737 | 2.7737 | 2.7737 | 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-1217106 | dynamic | -6.9939 | -6.9939 | 2.957 | 2.957 | 14.9046 | 90.0 | 90.0 | 120.0 |
mp-1217106 | box | -6.9934 | -6.9934 | 2.9567 | 2.9567 | 14.97 | 90.0 | 90.0 | 120.0 |
mp-10721 | dynamic | -6.9897 | -6.9897 | 8.4299 | 8.4299 | 8.4299 | 90.0 | 90.0 | 90.0 |
mp-10721 | box | -6.9712 | -6.9712 | 8.4939 | 8.4939 | 8.4939 | 90.0 | 90.0 | 90.0 |
C1--CaF2--fluorite | static | -5.9536 | -5.9536 | 5.1617 | 5.1617 | 5.1617 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
L1_2--AuCu3 = mp-1187454
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
D0_3--BiF3 | dynamic | -4.8298 | -4.8298 | 5.9355 | 5.9355 | 5.9355 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | static | -4.6518 | -4.6518 | 4.6963 | 4.6963 | 4.6963 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | static | -4.5602 | -4.5602 | 3.7146 | 3.7146 | 3.7146 | 90.0 | 90.0 | 90.0 |
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Reference structure matches:
A1--Cu--fcc = mp-27, oqmd-9287, oqmd-1214570
A15--beta-W = oqmd-1215015, oqmd-1236371, oqmd-1280410
A2--W--bcc = mp-1014212, oqmd-1215193
A3'--alpha-La--double-hcp = oqmd-1215461
A3--Mg--hcp = mp-10649, oqmd-9288, oqmd-1215371
A4--C--dc = mp-149, oqmd-5714, oqmd-12378, oqmd-1215550
A5--beta-Sn = mp-92, oqmd-18979, oqmd-1215639
A6--In--bct = mp-1056579, oqmd-691768, oqmd-1215728
A7--alpha-As = oqmd-1215817
Ah--alpha-Po--sc = oqmd-1215906
prototype | method | Ecoh (eV/atom) | Epot (eV/atom) | a0 (Å) | b0 (Å) | c0 (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|
mp-165 | dynamic | -4.6244 | -4.6244 | 3.8392 | 3.8392 | 6.2693 | 90.0 | 90.0 | 120.0 |
A4--C--dc | static | -4.6244 | -4.6244 | 5.4294 | 5.4294 | 5.4294 | 90.0 | 90.0 | 90.0 |
mp-165 | box | -4.6242 | -4.6242 | 3.836 | 3.836 | 6.2797 | 90.0 | 90.0 | 120.0 |
oqmd-5764 | box | -4.6242 | -4.6242 | 3.8359 | 3.8359 | 6.28 | 90.0 | 90.0 | 120.0 |
oqmd-22507 | box | -4.6242 | -4.6242 | 3.8411 | 6.638 | 6.277 | 90.0 | 90.0 | 90.0 |
oqmd-717362 | dynamic | -4.5765 | -4.5765 | 14.6238 | 14.6238 | 14.6238 | 90.0 | 90.0 | 90.0 |
oqmd-717362 | box | -4.5759 | -4.5759 | 14.619 | 14.619 | 14.619 | 90.0 | 90.0 | 90.0 |
mp-1203790 | dynamic | -4.5733 | -4.5733 | 10.3273 | 10.3273 | 16.9318 | 90.0 | 90.0 | 120.0 |
mp-1203790 | box | -4.5726 | -4.5726 | 10.3241 | 10.3241 | 16.9247 | 90.0 | 90.0 | 120.0 |
mp-971662 | dynamic | -4.5621 | -4.5621 | 10.1513 | 10.1513 | 10.1513 | 90.0 | 90.0 | 90.0 |
oqmd-717360 | box | -4.5613 | -4.5613 | 10.1463 | 10.1463 | 10.1463 | 90.0 | 90.0 | 90.0 |
mp-971662 | box | -4.5612 | -4.5612 | 10.146 | 10.146 | 10.146 | 90.0 | 90.0 | 90.0 |
mp-1196961 | box | -4.5471 | -4.5471 | 10.2795 | 10.1456 | 17.5779 | 90.0 | 90.0 | 90.0 |
mp-1204627 | dynamic | -4.4921 | -4.4921 | 16.6785 | 12.8855 | 10.0545 | 90.0 | 90.0 | 90.0 |
oqmd-22408 | dynamic | -4.4608 | -4.4608 | 13.9287 | 3.8544 | 6.3312 | 90.0 | 95.2 | 90.0 |
mp-1202745 | dynamic | -4.3977 | -4.3977 | 10.0935 | 10.0935 | 16.2557 | 90.0 | 90.0 | 120.0 |
mp-1095269 | dynamic | -4.3965 | -4.3965 | 3.8403 | 11.0298 | 12.4667 | 90.0 | 90.0 | 90.0 |
mp-1199894 | dynamic | -4.3943 | -4.3943 | 25.629 | 14.6968 | 10.1664 | 90.0 | 94.5 | 90.0 |
mp-1200830 | dynamic | -4.3812 | -4.3812 | 12.6564 | 12.6564 | 12.6564 | 90.0 | 90.0 | 90.0 |
mp-1201492 | dynamic | -4.3808 | -4.3808 | 17.8597 | 17.8597 | 17.8597 | 90.0 | 90.0 | 90.0 |
mp-1202745 | box | -4.3684 | -4.3684 | 10.2739 | 10.2739 | 16.2905 | 90.0 | 90.0 | 120.0 |
mp-168 | dynamic | -4.3666 | -4.3666 | 6.7195 | 6.7195 | 6.7195 | 90.0 | 90.0 | 90.0 |
mp-971661 | dynamic | -4.3614 | -4.3614 | 10.229 | 10.229 | 10.229 | 90.0 | 90.0 | 90.0 |
mp-1199894 | box | -4.3505 | -4.3505 | 25.5229 | 15.0825 | 10.1747 | 90.0 | 95.0 | 90.0 |
mp-1204046 | dynamic | -4.349 | -4.349 | 10.0438 | 10.0438 | 24.9397 | 90.0 | 90.0 | 90.0 |
mp-168 | box | -4.3031 | -4.3031 | 6.8498 | 6.8498 | 6.8498 | 90.0 | 90.0 | 90.0 |
mp-1201492 | box | -4.2798 | -4.2798 | 18.2912 | 18.2912 | 18.2912 | 90.0 | 90.0 | 90.0 |
oqmd-717361 | dynamic | -4.2478 | -4.2478 | 7.607 | 7.607 | 7.607 | 90.0 | 90.0 | 90.0 |
mp-1204046 | box | -4.2022 | -4.2022 | 10.5496 | 10.5496 | 24.4649 | 90.0 | 90.0 | 90.0 |
mp-571520 | box | -4.1682 | -4.1682 | 9.8105 | 9.8105 | 5.4837 | 90.0 | 90.0 | 120.0 |
oqmd-717361 | box | -4.1564 | -4.1564 | 7.6112 | 7.6112 | 7.6112 | 90.0 | 90.0 | 90.0 |
oqmd-18984 | static | -4.0975 | -4.0975 | 2.6716 | 2.6716 | 2.6355 | 90.0 | 90.0 | 120.0 |
mp-1120747 | dynamic | -4.0873 | -4.0873 | 5.3246 | 5.3246 | 4.3306 | 90.0 | 90.0 | 120.0 |
Ah--alpha-Po--sc | static | -4.0799 | -4.0799 | 2.5539 | 2.5539 | 2.5539 | 90.0 | 90.0 | 90.0 |
mp-16220 | dynamic | -4.0735 | -4.0735 | 15.2936 | 15.2936 | 15.2936 | 90.0 | 90.0 | 90.0 |
mp-1120747 | box | -4.0722 | -4.0722 | 5.3334 | 5.3334 | 4.3673 | 90.0 | 90.0 | 120.0 |
mp-1245041 | dynamic | -4.0691 | -4.0691 | 13.0398 | 13.0756 | 13.3976 | 73.4 | 69.9 | 76.6 |
mp-1244971 | dynamic | -4.0686 | -4.0686 | 12.0393 | 12.829 | 13.7892 | 98.0 | 97.5 | 99.5 |
mp-1268191 | box | -4.0616 | -4.0616 | 6.9227 | 6.9227 | 2.5963 | 90.0 | 90.0 | 120.0 |
mp-1072544 | static | -4.06 | -4.06 | 7.0649 | 7.0649 | 7.0649 | 90.0 | 90.0 | 90.0 |
mp-1245242 | dynamic | -4.0509 | -4.0509 | 12.5698 | 12.9019 | 13.1109 | 80.5 | 80.4 | 82.1 |
A6--In--bct | dynamic | -4.0343 | -4.0343 | 3.5348 | 3.5348 | 2.6858 | 90.0 | 90.0 | 90.0 |
A1--Cu--fcc | dynamic | -4.0316 | -4.0316 | 3.993 | 3.993 | 3.993 | 90.0 | 90.0 | 90.0 |
oqmd-1214837 | dynamic | -4.0275 | -4.0275 | 10.3581 | 10.3581 | 10.3581 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | dynamic | -4.0171 | -4.0171 | 2.8189 | 2.8189 | 9.2653 | 90.0 | 90.0 | 120.0 |
oqmd-1214837 | box | -4.0144 | -4.0144 | 10.4118 | 10.4118 | 10.4118 | 90.0 | 90.0 | 90.0 |
mp-1244990 | dynamic | -4.0133 | -4.0133 | 12.3632 | 12.5623 | 13.0662 | 101.3 | 104.3 | 98.7 |
mp-1094057 | dynamic | -4.0125 | -4.0125 | 2.8175 | 2.8175 | 20.8782 | 90.0 | 90.0 | 120.0 |
mp-1244933 | dynamic | -4.005 | -4.005 | 12.6955 | 12.7152 | 12.9784 | 77.0 | 78.5 | 73.5 |
A3--Mg--hcp | dynamic | -4.0033 | -4.0033 | 2.8146 | 2.8146 | 4.6534 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | box | -4.0033 | -4.0033 | 2.8146 | 2.8146 | 4.6534 | 90.0 | 90.0 | 120.0 |
oqmd-691764 | dynamic | -3.9889 | -3.9889 | 2.7904 | 2.7904 | 7.6919 | 90.0 | 90.0 | 120.0 |
mp-1079649 | dynamic | -3.973 | -3.973 | 8.7949 | 5.4777 | 5.4772 | 90.0 | 90.0 | 90.0 |
oqmd-78173 | box | -3.9385 | -3.9385 | 5.228 | 5.4758 | 9.2246 | 90.0 | 90.0 | 90.0 |
oqmd-1214926 | dynamic | -3.9271 | -3.9271 | 6.8823 | 6.8823 | 6.8823 | 90.0 | 90.0 | 90.0 |
oqmd-78174 | box | -3.9062 | -3.9062 | 8.5828 | 5.4793 | 5.5477 | 90.0 | 90.0 | 90.0 |
oqmd-15748 | box | -3.9053 | -3.9053 | 8.6112 | 5.488 | 5.5288 | 90.0 | 90.0 | 90.0 |
mp-1079649 | box | -3.8922 | -3.8922 | 8.6071 | 5.4625 | 5.5687 | 90.0 | 90.0 | 90.0 |
mp-676011 | dynamic | -3.8718 | -3.8718 | 4.8599 | 5.1619 | 7.4873 | 93.5 | 108.7 | 113.9 |
mp-1244971 | box | -3.8519 | -3.8519 | 12.191 | 13.5132 | 14.0606 | 96.9 | 96.7 | 101.7 |
A15--beta-W | dynamic | -3.6973 | -3.6973 | 5.0982 | 5.0982 | 5.0982 | 90.0 | 90.0 | 90.0 |
oqmd-1215995 | dynamic | -3.6841 | -3.6841 | 4.0321 | 4.0321 | 7.4613 | 90.0 | 90.0 | 120.0 |
mp-1001113 | box | -3.6456 | -3.6456 | 4.3611 | 9.8137 | 3.3117 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | dynamic | -3.6454 | -3.6454 | 3.2089 | 3.2089 | 3.2089 | 90.0 | 90.0 | 90.0 |
A6--In--bct | box | -3.6435 | -3.6435 | 3.2589 | 3.2589 | 3.134 | 90.0 | 90.0 | 90.0 |
mp-109 | box | -3.5916 | -3.5916 | 5.1523 | 5.2594 | 11.2237 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | dynamic | -3.5596 | -3.5596 | 5.4086 | 5.4086 | 2.9244 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | box | -3.5366 | -3.5366 | 5.1332 | 5.1332 | 2.6246 | 90.0 | 90.0 | 90.0 |
mp-1095269 | box | -3.2338 | -3.2338 | 2.918 | 12.7195 | 17.5556 | 90.0 | 90.0 | 90.0 |
mp-1120447 | box | -2.9209 | -2.9209 | 4.2284 | 6.9351 | 9.2512 | 100.1 | 102.2 | 107.7 |
oqmd-1214748 | box | -2.7041 | -2.7041 | 3.3512 | 5.9759 | 8.6571 | 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 | -5.662 | -5.662 | 5.9058 | 5.9058 | 5.9058 | 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 | -5.7077 | -5.7077 | 3.8698 | 3.8698 | 3.8698 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | dynamic | -5.5236 | -5.5236 | 6.1122 | 6.1122 | 6.1122 | 90.0 | 90.0 | 90.0 |
A15--Cr3Si | dynamic | -5.4072 | -5.4072 | 4.9239 | 4.9239 | 4.9239 | 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 | -6.7338 | -6.7338 | 3.0703 | 3.0703 | 3.0703 | 90.0 | 90.0 | 90.0 |
B1--NaCl--rock-salt | static | -5.8426 | -5.8426 | 4.9023 | 4.9023 | 4.9023 | 90.0 | 90.0 | 90.0 |
B3--ZnS--cubic-zinc-blende | box | -4.2141 | -4.2141 | 5.7842 | 5.7842 | 5.7842 | 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 | -5.8821 | -5.8821 | 5.9612 | 5.9612 | 5.9612 | 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 | -5.9492 | -5.9492 | 4.9506 | 4.9506 | 4.9506 | 90.0 | 90.0 | 90.0 |
L1_2--AuCu3 | dynamic | -5.8694 | -5.8694 | 3.9184 | 3.9184 | 3.9184 | 90.0 | 90.0 | 90.0 |
D0_3--BiF3 | static | -5.7691 | -5.7691 | 6.1611 | 6.1611 | 6.1611 | 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 | -4.87 | -4.87 | 2.92 | 2.92 | 4.6824 | 90.0 | 90.0 | 120.0 |
A3--Mg--hcp | box | -4.87 | -4.87 | 2.9199 | 2.9199 | 4.6824 | 90.0 | 90.0 | 120.0 |
oqmd-1215291 | box | -4.8683 | -4.8683 | 2.9152 | 5.0647 | 4.684 | 90.0 | 90.0 | 90.0 |
oqmd-1214846 | dynamic | -4.8344 | -4.8344 | 10.0256 | 10.0256 | 10.0256 | 90.0 | 90.0 | 90.0 |
A15--beta-W | dynamic | -4.8311 | -4.8311 | 5.1972 | 5.1972 | 5.1972 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | dynamic | -4.8148 | -4.8148 | 2.9174 | 2.9174 | 9.4372 | 90.0 | 90.0 | 120.0 |
oqmd-1214846 | box | -4.8145 | -4.8145 | 10.0243 | 10.0243 | 10.0243 | 90.0 | 90.0 | 90.0 |
mp-1245006 | dynamic | -4.8004 | -4.8004 | 11.5558 | 12.1892 | 12.3534 | 94.0 | 91.1 | 90.7 |
mp-1245170 | dynamic | -4.79 | -4.79 | 11.6934 | 12.1158 | 12.3156 | 92.5 | 91.6 | 90.7 |
A2--W--bcc | static | -4.7859 | -4.7859 | 3.2761 | 3.2761 | 3.2761 | 90.0 | 90.0 | 90.0 |
mp-1245320 | dynamic | -4.7833 | -4.7833 | 11.7156 | 11.9005 | 12.5128 | 94.2 | 90.2 | 91.4 |
mp-1245164 | dynamic | -4.7801 | -4.7801 | 11.9828 | 12.2099 | 12.2343 | 82.4 | 81.2 | 81.9 |
mp-1244924 | dynamic | -4.7718 | -4.7718 | 11.6548 | 11.9943 | 12.5252 | 86.5 | 88.9 | 86.7 |
oqmd-9315 | static | -4.7695 | -4.7695 | 4.593 | 4.593 | 2.8617 | 90.0 | 90.0 | 120.0 |
oqmd-1214935 | box | -4.7668 | -4.7668 | 7.0566 | 7.0566 | 7.0566 | 90.0 | 90.0 | 90.0 |
A1--Cu--fcc | dynamic | -4.7607 | -4.7607 | 4.1208 | 4.1208 | 4.1208 | 90.0 | 90.0 | 90.0 |
oqmd-1215915 | box | -4.7607 | -4.7607 | 2.9139 | 2.9139 | 7.1375 | 90.0 | 90.0 | 120.0 |
mp-1245164 | box | -4.7118 | -4.7118 | 12.0054 | 12.0272 | 12.3174 | 80.2 | 83.0 | 82.8 |
mp-1245006 | box | -4.6962 | -4.6962 | 11.7548 | 11.9968 | 12.2567 | 92.8 | 91.2 | 91.9 |
mp-1245320 | box | -4.6917 | -4.6917 | 11.8098 | 11.8825 | 12.3106 | 90.2 | 91.8 | 90.7 |
mp-1244924 | box | -4.6633 | -4.6633 | 11.4751 | 12.1764 | 12.4418 | 91.9 | 91.3 | 92.8 |
mp-1245170 | box | -4.6532 | -4.6532 | 11.8548 | 11.8629 | 12.3711 | 93.3 | 91.0 | 91.4 |
oqmd-1215113 | box | -4.5591 | -4.5591 | 2.9831 | 4.7127 | 10.1433 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -4.3679 | -4.3679 | 5.1578 | 5.1578 | 2.7083 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | static | -3.8941 | -3.8941 | 2.5301 | 2.5301 | 2.5301 | 90.0 | 90.0 | 90.0 |
oqmd-1216004 | box | -3.8917 | -3.8917 | 4.3615 | 4.3615 | 4.4856 | 90.0 | 90.0 | 120.0 |
A7--alpha-As | box | -3.6011 | -3.6011 | 3.55 | 3.55 | 9.1376 | 90.0 | 90.0 | 120.0 |
A4--C--dc | static | -2.7412 | -2.7412 | 6.0786 | 6.0786 | 6.0786 | 90.0 | 90.0 | 90.0 |