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{
"id": "jvasp-28903",
"created_at": "2022-09-04T14:37:13.452985Z",
"updated_at": "2022-09-04T14:37:13.453011Z",
"structure_string": "W4 Se4 S4\n1.0\n3.258127 -0.000001 0.000001\n-1.629064 2.821640 -0.000015\n0.000014 -0.000157 34.850787\nW Se S\n4 4 4\ndirect\n0.333329 0.666655 0.094988 W\n0.333313 0.666625 0.471534 W\n0.666688 0.333375 0.279925 W\n0.666672 0.333345 0.656470 W\n0.333344 0.666688 0.328949 Se\n0.666657 0.333312 0.422509 Se\n0.666642 0.333284 0.520550 Se\n0.333359 0.666715 0.230908 Se\n0.333345 0.666692 0.701003 S\n0.666656 0.333308 0.050455 S\n0.666674 0.333345 0.139567 S\n0.333328 0.666654 0.611891 S\n",
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{
"id": "jvasp-28847",
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"updated_at": "2022-09-04T14:37:15.921894Z",
"structure_string": "W4 Se2 S6\n1.0\n3.225239 -0.000000 -0.000000\n-1.612619 2.793172 -0.000534\n-0.000000 -0.017432 34.099835\nW Se S\n4 2 6\ndirect\n0.333330 0.666661 0.095192 W\n0.334355 0.668710 0.469409 W\n0.663682 0.327363 0.279271 W\n0.668649 0.337297 0.659044 W\n0.667516 0.335032 0.418943 Se\n0.667911 0.335822 0.519874 Se\n0.330461 0.660924 0.325153 S\n0.335481 0.670963 0.704872 S\n0.666402 0.332803 0.049355 S\n0.666962 0.333923 0.141070 S\n0.330147 0.660296 0.233400 S\n0.335103 0.670208 0.613163 S\n",
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"spacegroup": 156
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{
"id": "jvasp-28901",
"created_at": "2022-09-04T14:37:17.264185Z",
"updated_at": "2022-09-04T14:37:17.264216Z",
"structure_string": "W4 Se6 S2\n1.0\n3.292208 -0.000001 -0.000000\n-1.646104 2.851141 -0.000013\n-0.000004 -0.000114 35.093000\nW Se S\n4 6 2\ndirect\n0.333316 0.666628 0.096600 W\n0.333337 0.666668 0.468764 W\n0.666666 0.333331 0.279409 W\n0.666684 0.333368 0.658149 W\n0.333332 0.666661 0.327721 Se\n0.333353 0.666706 0.706411 Se\n0.666662 0.333321 0.420448 Se\n0.666679 0.333354 0.517077 Se\n0.333340 0.666678 0.231102 Se\n0.333346 0.666692 0.609828 Se\n0.666649 0.333293 0.052682 S\n0.666655 0.333305 0.140557 S\n",
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"density": 6.4185421982893045,
"density_atomic": 0.03642963874066127,
"volume": 329.40211363134085,
"volume_molar": 16.53088245774541,
"formula_full": "W4 Se6 S2",
"formula_reduced": "W2Se3S",
"formula_anonymous": "AB2C3",
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"spacegroup": 156
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{
"id": "jvasp-102646",
"created_at": "2022-09-04T14:36:41.854107Z",
"updated_at": "2022-09-04T14:36:41.854135Z",
"structure_string": "Zn5 Se1 S4\n1.0\n3.847116 0.000674 -13.463367\n-0.074831 3.846388 -13.463367\n-0.000661 -0.000674 14.002234\nZn Se S\n5 1 4\ndirect\n0.304425 0.304425 0.000000 Zn\n0.695576 0.695575 0.000000 Zn\n0.097666 0.097666 0.000000 Zn\n0.500001 0.500000 0.000000 Zn\n0.902336 0.902334 0.000001 Zn\n0.250001 0.750001 0.500001 Se\n0.646613 0.146612 0.500001 S\n0.048837 0.548837 0.500001 S\n0.451165 0.951164 0.500001 S\n0.853389 0.353388 0.500001 S\n",
"nsites": 10,
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"density_atomic": 0.04827910058316164,
"volume": 207.12896220539187,
"volume_molar": 12.4735976587359,
"formula_full": "Zn5 Se1 S4",
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"formula_anonymous": "AB4C5",
"energy_above_hull": 0.1105731200000001,
"spacegroup": 119
},
{
"id": "jvasp-102644",
"created_at": "2022-09-04T14:36:41.656226Z",
"updated_at": "2022-09-04T14:36:41.656246Z",
"structure_string": "Zn2 Se1 S1\n1.0\n3.945998 0.000000 0.000000\n0.000000 3.945998 0.000000\n-0.000000 0.000000 5.580006\nZn Se S\n2 1 1\ndirect\n0.500000 0.000000 0.763108 Zn\n-0.000000 0.500000 0.236892 Zn\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 -0.000000 S\n",
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"volume": 86.88571663070361,
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{
"id": "jvasp-107017",
"created_at": "2022-09-04T14:36:54.980671Z",
"updated_at": "2022-09-04T14:36:54.980690Z",
"structure_string": "Zr2 Se3 S3\n1.0\n3.719075 -0.000000 0.000000\n0.000000 5.332101 0.617936\n0.000000 0.080490 9.377694\nZr Se S\n2 3 3\ndirect\n0.500001 0.715942 0.660484 Zr\n-0.000000 0.283359 0.336794 Zr\n-0.000000 0.465626 0.843798 Se\n0.500001 0.237751 0.555172 Se\n-0.000000 0.760833 0.441510 Se\n0.500001 0.127952 0.169132 S\n-0.000000 0.890399 0.818126 S\n0.500001 0.518138 0.174983 S\n",
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"volume": 185.7792282642639,
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"formula_full": "Zr2 Se3 S3",
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"formula_anonymous": "A2B3C3",
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"spacegroup": 6
},
{
"id": "jvasp-8130",
"created_at": "2022-09-04T14:37:02.271334Z",
"updated_at": "2022-09-04T14:37:02.271360Z",
"structure_string": "Si2 S4\n1.0\n4.832019 -0.000000 -2.551226\n-1.347005 4.640472 -2.551226\n0.010836 0.014428 5.872053\nSi S\n2 4\ndirect\n0.000000 0.000000 0.000000 Si\n0.250000 0.750000 0.499999 Si\n0.352827 0.375000 0.249999 S\n0.125000 0.647173 0.749999 S\n0.625001 0.102827 0.750000 S\n0.897173 0.875000 0.249998 S\n",
"nsites": 6,
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"volume": 132.02388747830994,
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"formula_full": "Si2 S4",
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"spacegroup": 122
},
{
"id": "jvasp-28397",
"created_at": "2022-09-04T14:35:41.296429Z",
"updated_at": "2022-09-04T14:35:41.296449Z",
"structure_string": "Si4 S4\n1.0\n0.000000 -3.958761 0.000000\n-6.655928 0.000000 0.000000\n0.000000 0.000000 -23.940451\nSi S\n4 4\ndirect\n0.000000 0.000000 0.521726 Si\n0.000000 0.500000 0.521726 Si\n0.500000 0.000000 0.466184 Si\n0.500000 0.500000 0.466184 Si\n0.052490 0.750000 0.579275 S\n0.947510 0.250000 0.579275 S\n0.447487 0.750000 0.408634 S\n0.552513 0.250000 0.408634 S\n",
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"density_atomic": 0.012682058755762712,
"volume": 630.8124062557911,
"volume_molar": 47.48551379533348,
"formula_full": "Si4 S4",
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"spacegroup": 53
},
{
"id": "jvasp-137",
"created_at": "2022-09-04T14:37:08.585059Z",
"updated_at": "2022-09-04T14:37:08.585095Z",
"structure_string": "Si2 S4\n1.0\n4.998459 0.000000 -2.511827\n-1.237157 4.726651 -2.461905\n-0.019421 0.052976 6.190656\nSi S\n2 4\ndirect\n0.750000 -0.000000 -0.000000 Si\n0.250000 -0.000000 -0.000000 Si\n0.881450 0.667052 0.762901 S\n0.118550 0.332948 0.237100 S\n0.618550 0.904152 0.237100 S\n0.381450 0.095849 0.762901 S\n",
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"volume": 146.84621678500577,
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"formula_full": "Si2 S4",
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"formula_anonymous": "AB2",
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"spacegroup": 72
},
{
"id": "jvasp-25665",
"created_at": "2022-09-04T14:37:45.132958Z",
"updated_at": "2022-09-04T14:37:45.132978Z",
"structure_string": "Sm12 Si8 S34\n1.0\n8.907733 -0.004853 -0.043531\n0.169107 9.796088 0.012166\n0.586434 1.952516 13.968434\nSm Si S\n12 8 34\ndirect\n0.911237 0.920481 0.834978 Sm\n0.663262 0.589420 0.658484 Sm\n0.088762 0.079520 0.165022 Sm\n0.008271 0.763203 0.468647 Sm\n0.360759 0.058774 0.678140 Sm\n0.450068 0.738333 0.002098 Sm\n0.103978 0.385843 0.813011 Sm\n0.639240 0.941227 0.321860 Sm\n0.991729 0.236798 0.531353 Sm\n0.549932 0.261667 0.997902 Sm\n0.896021 0.614158 0.186989 Sm\n0.336737 0.410581 0.341516 Sm\n0.281699 0.053112 0.391431 Si\n0.752469 0.940611 0.078725 Si\n0.747804 0.495076 0.416876 Si\n0.252196 0.504925 0.583124 Si\n0.232241 0.440130 0.098653 Si\n0.247530 0.059390 0.921275 Si\n0.767758 0.559871 0.901347 Si\n0.718300 0.946889 0.608569 Si\n0.304247 0.307170 0.541878 S\n0.941872 0.857214 0.282302 S\n0.035903 0.151583 0.950776 S\n0.621694 0.784204 0.164269 S\n0.964096 0.848417 0.049224 S\n0.251381 0.618381 0.170017 S\n0.014163 0.495174 0.620595 S\n0.253630 0.878364 0.850164 S\n0.378305 0.215797 0.835731 S\n0.320839 0.912981 0.292904 S\n0.889479 0.797950 0.659198 S\n0.354115 0.539748 0.709583 S\n0.182954 0.976315 0.530050 S\n0.678142 0.515925 0.045608 S\n0.628314 0.720999 0.833359 S\n0.511116 0.846633 0.599768 S\n0.008171 0.374226 0.114531 S\n0.371686 0.279002 0.166641 S\n0.488883 0.153368 0.400232 S\n0.695753 0.692830 0.458122 S\n0.696762 0.361029 0.543832 S\n0.657627 -0.000225 0.942790 S\n0.991829 0.625775 0.885469 S\n0.110521 0.202051 0.340802 S\n0.746370 0.121637 0.149836 S\n0.058127 0.142787 0.717698 S\n0.645884 0.460253 0.290417 S\n0.342372 0.000226 0.057210 S\n0.321858 0.484076 0.954392 S\n0.817045 0.023685 0.469950 S\n0.679160 0.087020 0.707096 S\n0.748619 0.381620 0.829983 S\n0.985836 0.504827 0.379405 S\n0.303237 0.638972 0.456168 S\n",
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"density_atomic": 0.04430099803469203,
"volume": 1218.9341639146076,
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{
"id": "jvasp-93876",
"created_at": "2022-09-04T14:36:14.981633Z",
"updated_at": "2022-09-04T14:36:14.981659Z",
"structure_string": "Th2 Si2 S2\n1.0\n3.925325 0.000000 0.000000\n0.000000 3.925325 0.000000\n-1.962662 -1.962662 8.622548\nTh Si S\n2 2 2\ndirect\n0.861975 0.861975 0.723951 Th\n0.138025 0.138025 0.276049 Th\n0.499999 -0.000000 -0.000000 Si\n-0.000000 0.499999 -0.000000 Si\n0.688406 0.688406 0.376815 S\n0.311593 0.311593 0.623185 S\n",
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"volume": 132.85774021884163,
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{
"id": "jvasp-10250",
"created_at": "2022-09-04T14:38:15.941523Z",
"updated_at": "2022-09-04T14:38:15.941547Z",
"structure_string": "Tl8 Si2 S8\n1.0\n7.264146 0.003583 2.191178\n2.267998 8.141493 0.912047\n-0.017006 0.005720 8.500543\nTl Si S\n8 2 8\ndirect\n0.486510 0.597757 0.372662 Tl\n0.581234 0.992936 0.245249 Tl\n0.081233 0.245249 0.992936 Tl\n0.552717 0.405729 0.981564 Tl\n0.052717 0.981563 0.405730 Tl\n0.576943 0.785731 0.786900 Tl\n0.076942 0.786900 0.785731 Tl\n-0.013491 0.372662 0.597758 Tl\n0.028921 0.619283 0.201251 Si\n0.528921 0.201250 0.619284 Si\n0.204382 0.780463 0.086762 S\n0.352234 0.050389 0.603235 S\n0.844344 0.720682 0.430516 S\n0.203919 0.379148 0.248139 S\n0.703919 0.248139 0.379148 S\n0.704382 0.086761 0.780464 S\n0.852235 0.603235 0.050390 S\n0.344343 0.430515 0.720682 S\n",
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"volume": 502.95533546020255,
"volume_molar": 16.827043478524217,
"formula_full": "Tl8 Si2 S8",
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}
]
}