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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=chemical_system&page=3879",
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"results": [
{
"id": "jvasp-113126",
"created_at": "2022-09-04T14:38:42.314855Z",
"updated_at": "2022-09-04T14:38:42.314870Z",
"structure_string": "Tb4 Mg2 S8\n1.0\n6.724178 0.015810 -2.535270\n-3.212096 5.907390 -2.535270\n-0.009375 -0.015810 7.186242\nTb Mg S\n4 2 8\ndirect\n0.875000 0.755233 0.380233 Tb\n0.505234 0.125000 0.880233 Tb\n0.375000 0.494767 0.619767 Tb\n0.244767 0.625000 0.119767 Tb\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.507480 0.378357 0.263662 S\n0.756182 0.492520 0.870876 S\n0.114695 0.243819 0.736338 S\n0.621643 0.885305 0.129124 S\n0.242520 0.006181 0.370876 S\n0.993819 0.364695 0.236338 S\n0.635305 0.871643 0.629124 S\n0.128357 0.757480 0.763662 S\n",
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{
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"updated_at": "2022-09-04T14:38:36.697125Z",
"structure_string": "Tb8 Mg4 S16\n1.0\n3.852830 -0.000000 0.000000\n0.000000 12.634766 0.000000\n-0.000000 -0.000000 13.386155\nTb Mg S\n8 4 16\ndirect\n0.250000 0.118360 0.075967 Tb\n0.750000 0.881640 0.924033 Tb\n0.750000 0.381640 0.575967 Tb\n0.250000 0.618360 0.424033 Tb\n0.250000 0.137331 0.705981 Tb\n0.750000 0.862670 0.294019 Tb\n0.750000 0.362669 0.205981 Tb\n0.250000 0.637331 0.794019 Tb\n0.750000 0.611433 0.047214 Mg\n0.250000 0.388567 0.952785 Mg\n0.250000 0.888568 0.547214 Mg\n0.750000 0.111433 0.452785 Mg\n0.250000 0.737222 0.984950 S\n0.750000 0.262778 0.015050 S\n0.250000 0.725601 0.249344 S\n0.750000 0.274400 0.750655 S\n0.750000 0.774400 0.749344 S\n0.250000 0.225601 0.250656 S\n0.250000 0.527412 0.616465 S\n0.250000 0.992467 0.384267 S\n0.750000 0.972589 0.116466 S\n0.250000 0.027412 0.883534 S\n0.750000 0.507533 0.884266 S\n0.250000 0.492467 0.115733 S\n0.250000 0.237222 0.515050 S\n0.750000 0.007533 0.615733 S\n0.750000 0.472588 0.383534 S\n0.750000 0.762779 0.484950 S\n",
"nsites": 28,
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"density_atomic": 0.04296898865304193,
"volume": 651.6327443982738,
"volume_molar": 14.015086109255378,
"formula_full": "Tb8 Mg4 S16",
"formula_reduced": "Tb2MgS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.2777379785714285,
"spacegroup": 62
},
{
"id": "jvasp-59864",
"created_at": "2022-09-04T14:38:36.747622Z",
"updated_at": "2022-09-04T14:38:36.747647Z",
"structure_string": "Mg2 Ti4 S8\n1.0\n6.467362 -0.011243 -3.481537\n-1.737459 6.288043 -3.374871\n-0.380929 -0.376185 7.325595\nMg Ti S\n2 4 8\ndirect\n-0.000000 0.500001 0.000001 Mg\n0.000001 -0.000000 0.499999 Mg\n0.376641 0.626641 0.749999 Ti\n0.623358 0.373359 0.249999 Ti\n0.500001 -0.000000 0.499999 Ti\n0.000000 0.000000 0.000000 Ti\n0.750638 0.764386 0.513778 S\n0.750608 0.236860 0.986221 S\n0.233494 0.239519 0.993958 S\n0.249361 0.235613 0.486221 S\n0.254439 0.760464 0.493958 S\n0.249391 0.763140 0.013779 S\n0.745559 0.239534 0.506039 S\n0.766505 0.760481 0.006040 S\n",
"nsites": 14,
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"elements": [
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"Ti",
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],
"chemical_system": "Mg-S-Ti",
"density": 2.956400990162145,
"density_atomic": 0.050192324730823384,
"volume": 278.9271083792324,
"volume_molar": 11.998130774567949,
"formula_full": "Mg2 Ti4 S8",
"formula_reduced": "Mg(TiS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.1480279595238096,
"spacegroup": 74
},
{
"id": "jvasp-59891",
"created_at": "2022-09-04T14:37:04.390002Z",
"updated_at": "2022-09-04T14:37:04.390020Z",
"structure_string": "Mg2 Ti4 S8\n1.0\n7.068843 0.003592 0.006356\n-3.490085 6.147404 -0.005513\n-3.490871 -2.086657 5.782180\nMg Ti S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.500000 0.500000 0.500001 Ti\n0.500000 0.500000 0.000001 Ti\n-0.000000 -0.000000 0.500000 Ti\n-0.000000 0.500000 0.500000 Ti\n0.007277 0.252793 0.260095 S\n0.494803 0.745698 0.750901 S\n0.492725 0.252821 0.745507 S\n0.994800 0.743916 0.249115 S\n0.507274 0.747178 0.254494 S\n0.505196 0.254301 0.249100 S\n0.005199 0.256083 0.750886 S\n0.992723 0.747206 0.739906 S\n",
"nsites": 14,
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"elements": [
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"density": 3.2796073469913276,
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{
"id": "jvasp-11049",
"created_at": "2022-09-04T14:37:05.010327Z",
"updated_at": "2022-09-04T14:37:05.010355Z",
"structure_string": "Mg2 Ti4 S10\n1.0\n0.000000 6.063757 -0.004163\n3.826184 0.000000 0.000000\n0.000000 -0.010660 -14.934026\nMg Ti S\n2 4 10\ndirect\n0.047183 0.500000 0.750007 Mg\n0.952824 0.000000 0.249997 Mg\n0.540721 0.000000 0.898915 Ti\n0.459272 0.500000 0.101084 Ti\n0.459279 0.500000 0.398917 Ti\n0.540729 0.000000 0.601081 Ti\n0.618581 0.500000 0.249998 S\n0.381417 0.000000 0.750001 S\n0.337522 0.500000 0.938255 S\n0.662469 0.000000 0.061745 S\n0.337528 0.500000 0.561740 S\n0.662478 0.000000 0.438259 S\n0.889167 0.000000 0.643765 S\n0.110838 0.500000 0.356237 S\n0.110832 0.500000 0.143759 S\n0.889162 0.000000 0.856241 S\n",
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"density": 2.6873026750646947,
"density_atomic": 0.04617801138393444,
"volume": 346.4852539225299,
"volume_molar": 13.041143564911359,
"formula_full": "Mg2 Ti4 S10",
"formula_reduced": "MgTi2S5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.2143819645833336,
"spacegroup": 59
},
{
"id": "jvasp-58025",
"created_at": "2022-09-04T14:37:32.132330Z",
"updated_at": "2022-09-04T14:37:32.132353Z",
"structure_string": "Mg2 Ti4 S8\n1.0\n6.471436 0.000000 -3.397587\n-1.783776 6.220744 -3.397587\n-0.298454 -0.396064 7.293446\nMg Ti S\n2 4 8\ndirect\n0.375000 0.625000 0.750000 Mg\n0.625000 0.375000 0.250000 Mg\n0.000000 0.000000 0.500001 Ti\n-0.000000 0.500000 -0.000001 Ti\n0.500001 0.000000 0.500001 Ti\n0.000000 0.000000 0.000000 Ti\n0.759088 0.777140 0.518177 S\n0.758966 0.240912 0.981824 S\n0.222860 0.240912 0.981824 S\n0.240912 0.222860 0.481823 S\n0.240912 0.758965 0.481823 S\n0.241034 0.759088 0.018176 S\n0.759089 0.241035 0.518178 S\n0.777140 0.759088 0.018176 S\n",
"nsites": 14,
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"density_atomic": 0.050688527445269346,
"volume": 276.1966209240626,
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"formula_full": "Mg2 Ti4 S8",
"formula_reduced": "Mg(TiS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-11092",
"created_at": "2022-09-04T14:38:14.849251Z",
"updated_at": "2022-09-04T14:38:14.849275Z",
"structure_string": "Mg1 Ti4 S8\n1.0\n6.984383 0.029454 0.020827\n3.517700 6.092834 0.000000\n3.517700 2.030945 5.744380\nMg Ti S\n1 4 8\ndirect\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.499999 0.500000 Ti\n0.500000 0.499999 0.000000 Ti\n0.500000 0.499999 0.500000 Ti\n0.500000 -0.000001 0.500000 Ti\n0.248734 0.253887 0.253888 S\n0.248734 0.253887 0.743491 S\n0.248734 0.743490 0.253888 S\n0.739830 0.253389 0.253390 S\n0.260171 0.746609 0.746610 S\n0.751266 0.746111 0.256510 S\n0.751266 0.256508 0.746113 S\n0.751267 0.746111 0.746113 S\n",
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"formula_anonymous": "AB4C8",
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"spacegroup": 166
},
{
"id": "jvasp-58484",
"created_at": "2022-09-04T14:38:19.222798Z",
"updated_at": "2022-09-04T14:38:19.222836Z",
"structure_string": "Mg1 Ti4 S8\n1.0\n5.910067 -0.149848 4.254965\n2.097944 5.527203 4.254965\n-0.223154 -0.149848 7.278999\nMg Ti S\n1 4 8\ndirect\n0.500000 0.500000 0.499998 Mg\n0.500001 0.999998 0.500000 Ti\n1.000000 0.499999 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.755026 0.251887 0.755024 S\n0.244975 0.244975 0.748112 S\n0.244974 0.748113 0.244974 S\n0.748112 0.244975 0.244975 S\n0.255930 0.255931 0.255930 S\n0.744070 0.744069 0.744069 S\n0.251889 0.755025 0.755024 S\n0.755026 0.755025 0.251887 S\n",
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"formula_full": "Mg1 Ti4 S8",
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},
{
"id": "jvasp-119682",
"created_at": "2022-09-04T14:38:52.799609Z",
"updated_at": "2022-09-04T14:38:52.799629Z",
"structure_string": "Y2 Mg2 Ti2 S8\n1.0\n6.647544 0.000416 3.938287\n2.141239 6.118639 3.964786\n-0.011464 0.020991 7.598773\nY Mg Ti S\n2 2 2 8\ndirect\n0.500001 0.500001 0.499998 Y\n0.000002 0.499997 0.500001 Y\n0.878038 0.871957 0.871960 Mg\n0.121961 0.128045 0.128043 Mg\n0.500000 0.500003 0.999997 Ti\n0.500001 0.999997 0.500003 Ti\n0.723778 0.751889 0.751892 S\n0.267891 0.231238 0.732988 S\n0.267886 0.732991 0.231234 S\n0.727559 0.248109 0.248108 S\n0.732112 0.267011 0.768765 S\n0.272440 0.751892 0.751891 S\n0.276225 0.248110 0.248109 S\n0.732112 0.768761 0.267014 S\n",
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],
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"spacegroup": 74
},
{
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"created_at": "2022-09-04T14:38:46.600368Z",
"updated_at": "2022-09-04T14:38:46.600383Z",
"structure_string": "Y1 Mg2 Ti3 S8\n1.0\n6.414920 0.007354 3.989784\n2.222053 6.017513 3.990103\n0.011589 0.007974 7.554144\nY Mg Ti S\n1 2 3 8\ndirect\n0.499999 0.500001 0.499991 Y\n0.871748 0.871731 0.871745 Mg\n0.128257 0.128263 0.128263 Mg\n0.500008 0.500002 0.999986 Ti\n0.999990 0.500000 0.500010 Ti\n0.500002 0.999992 0.500006 Ti\n0.740748 0.740746 0.740757 S\n0.245936 0.245918 0.728359 S\n0.245921 0.728355 0.245913 S\n0.728355 0.245922 0.245931 S\n0.754075 0.271639 0.754080 S\n0.271648 0.754074 0.754063 S\n0.259255 0.259255 0.259249 S\n0.754064 0.754082 0.271644 S\n",
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{
"id": "jvasp-11285",
"created_at": "2022-09-04T14:37:32.481172Z",
"updated_at": "2022-09-04T14:37:32.481200Z",
"structure_string": "Mg2 V4 S8\n1.0\n6.408308 0.000000 -3.364444\n-1.766375 6.160060 -3.364444\n-0.295058 -0.391555 7.223223\nMg V S\n2 4 8\ndirect\n0.375000 0.624999 0.750000 Mg\n0.625000 0.375000 0.250000 Mg\n-0.000000 -0.000000 0.499999 V\n0.000000 0.500000 0.000000 V\n0.500000 -0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.761013 0.782804 0.522025 S\n0.760781 0.238987 0.977975 S\n0.217195 0.238987 0.977975 S\n0.238988 0.217195 0.477975 S\n0.238988 0.760780 0.477976 S\n0.239220 0.761012 0.022025 S\n0.761012 0.239219 0.522025 S\n0.782805 0.761012 0.022026 S\n",
"nsites": 14,
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],
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"density": 3.1501243117012745,
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"volume": 268.2566163174987,
"volume_molar": 11.539136451894928,
"formula_full": "Mg2 V4 S8",
"formula_reduced": "Mg(VS2)2",
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"spacegroup": 227
},
{
"id": "jvasp-11346",
"created_at": "2022-09-04T14:37:20.111433Z",
"updated_at": "2022-09-04T14:37:20.111461Z",
"structure_string": "Mg2 V4 S8\n1.0\n6.267736 -0.000033 3.618704\n2.088116 5.911228 3.620610\n-0.001173 0.001495 7.239443\nMg V S\n2 4 8\ndirect\n0.874994 0.875019 0.874997 Mg\n0.125009 0.124979 0.125001 Mg\n0.500003 0.500000 0.499999 V\n0.500002 0.500001 -0.000000 V\n0.999999 0.499999 0.500000 V\n0.500000 0.000000 0.499999 V\n0.739215 0.738991 0.738993 S\n0.261005 0.260790 0.717199 S\n0.261012 0.717199 0.260785 S\n0.717200 0.261014 0.261001 S\n0.738988 0.282798 0.739217 S\n0.282803 0.738985 0.738998 S\n0.260787 0.261010 0.261004 S\n0.738997 0.739211 0.282798 S\n",
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"spacegroup": 227
}
]
}