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{
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{
"id": "mp-667383",
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"structure_string": "Si28 O56\n1.0\n4.318362 12.662258 0.000000\n-4.318362 12.662258 0.000000\n0.000000 8.517508 14.642963\nSi O\n28 56\ndirect\n0.758384 0.127556 0.213270 Si\n0.440984 0.809634 0.887502 Si\n0.759096 0.390862 0.098140 Si\n0.555999 0.921065 0.220524 Si\n0.842558 0.470597 0.598093 Si\n0.559016 0.190366 0.112498 Si\n0.470597 0.842558 0.598093 Si\n0.078935 0.444001 0.779476 Si\n0.595705 0.965261 0.597877 Si\n0.241616 0.872444 0.786730 Si\n0.444001 0.078935 0.779476 Si\n0.965261 0.595705 0.597877 Si\n0.190366 0.559016 0.112498 Si\n0.127556 0.758384 0.213270 Si\n0.529403 0.157442 0.401907 Si\n0.404295 0.034739 0.402123 Si\n0.809634 0.440984 0.887502 Si\n0.622650 0.991176 0.906050 Si\n0.609138 0.240904 0.901860 Si\n0.240904 0.609138 0.901860 Si\n0.034739 0.404295 0.402123 Si\n0.008824 0.377350 0.093950 Si\n0.872444 0.241616 0.786730 Si\n0.991176 0.622650 0.906050 Si\n0.390862 0.759096 0.098140 Si\n0.377350 0.008824 0.093950 Si\n0.157442 0.529403 0.401907 Si\n0.921065 0.555999 0.220524 Si\n0.484531 0.931548 0.328510 O\n0.068038 0.598290 0.495705 O\n0.518179 0.055837 0.385397 O\n0.347325 0.347325 0.409929 O\n0.639089 0.178555 0.004970 O\n0.784004 0.784004 0.611201 O\n0.155634 0.657758 0.317620 O\n0.515469 0.068452 0.671490 O\n0.844366 0.342242 0.682380 O\n0.141612 0.595833 0.886210 O\n0.404167 0.858388 0.113790 O\n0.931708 0.931708 0.213118 O\n0.419563 0.989751 0.178644 O\n0.353055 0.808707 0.847873 O\n0.204238 0.765355 0.829167 O\n0.409002 0.968465 0.832698 O\n0.215996 0.215996 0.388799 O\n0.068452 0.515469 0.671490 O\n0.598290 0.068038 0.495705 O\n0.595833 0.141612 0.886210 O\n0.359594 0.359594 0.125580 O\n0.055837 0.518179 0.385397 O\n0.858388 0.404167 0.113790 O\n0.234645 0.795762 0.170833 O\n0.989751 0.419563 0.178644 O\n0.191293 0.646945 0.152127 O\n0.646945 0.191293 0.152127 O\n0.652675 0.652675 0.590071 O\n0.439030 0.439030 0.884916 O\n0.765355 0.204238 0.829167 O\n0.560970 0.560970 0.115084 O\n0.401710 0.931962 0.504295 O\n0.728915 0.728915 0.208500 O\n0.590998 0.031535 0.167302 O\n0.821445 0.360911 0.995030 O\n0.968465 0.409002 0.832698 O\n0.814294 0.814294 0.915928 O\n0.068292 0.068292 0.786882 O\n0.185706 0.185706 0.084072 O\n0.000000 0.500000 0.000000 O\n0.931548 0.484531 0.328510 O\n0.342242 0.844366 0.682380 O\n0.580437 0.010249 0.821356 O\n0.010249 0.580437 0.821356 O\n0.640406 0.640406 0.874420 O\n0.271085 0.271085 0.791500 O\n0.481821 0.944163 0.614603 O\n0.360911 0.821445 0.995030 O\n0.500000 0.000000 0.000000 O\n0.178555 0.639089 0.004970 O\n0.931962 0.401710 0.504295 O\n0.808707 0.353055 0.847873 O\n0.795762 0.234645 0.170833 O\n0.657758 0.155634 0.317620 O\n0.031535 0.590998 0.167302 O\n0.944163 0.481821 0.614603 O\n",
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{
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{
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"structure_string": "Tm12 S18\n1.0\n3.405051 -5.897722 0.000000\n3.405051 5.897722 0.000000\n0.000000 0.000000 18.555822\nTm S\n12 18\ndirect\n0.000000 0.000000 0.455138 Tm\n0.000000 0.000000 0.955138 Tm\n0.000000 0.000000 0.157460 Tm\n0.000000 0.000000 0.657460 Tm\n0.666667 0.333333 0.491058 Tm\n0.333333 0.666667 0.491058 Tm\n0.333333 0.666667 0.991058 Tm\n0.666667 0.333333 0.991058 Tm\n0.666667 0.333333 0.292261 Tm\n0.333333 0.666667 0.292261 Tm\n0.333333 0.666667 0.792261 Tm\n0.666667 0.333333 0.792261 Tm\n0.631294 0.000000 0.395195 S\n0.368706 0.368706 0.395195 S\n0.000000 0.631294 0.395195 S\n0.368706 0.000000 0.895195 S\n0.631294 0.631294 0.895195 S\n0.000000 0.368706 0.895195 S\n0.699658 0.000000 0.052067 S\n0.300342 0.300342 0.052067 S\n0.000000 0.699658 0.052067 S\n0.300342 0.000000 0.552067 S\n0.699658 0.699658 0.552067 S\n0.000000 0.300342 0.552067 S\n0.339433 0.000000 0.223990 S\n0.660567 0.660567 0.223990 S\n0.000000 0.339433 0.223990 S\n0.660567 0.000000 0.723990 S\n0.339433 0.339433 0.723990 S\n0.000000 0.660567 0.723990 S\n",
"nsites": 30,
"nelements": 2,
"elements": [
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],
"chemical_system": "S-Tm",
"density": 5.802770891070373,
"density_atomic": 0.040253453189090085,
"volume": 745.277674913389,
"volume_molar": 14.960556878713163,
"formula_full": "Tm12 S18",
"formula_reduced": "Tm2S3",
"formula_anonymous": "A2B3",
"energy": -197.92539645,
"energy_per_atom": -6.597513215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.87139645,
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"is_magnetic": false,
"total_magnetization": 0.0001945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.920000Z",
"spacegroup": 185
},
{
"id": "mp-1224310",
"created_at": "2022-09-04T14:39:58.432791Z",
"structure_string": "Ge1 Sb1\n1.0\n0.000000 3.215182 3.215182\n3.215182 0.000000 3.215182\n3.215182 3.215182 0.000000\nGe Sb\n1 1\ndirect\n0.250000 0.250000 0.250000 Ge\n0.000000 0.000000 0.000000 Sb\n",
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"elements": [
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],
"chemical_system": "Ge-Sb",
"density": 4.856223619520921,
"density_atomic": 0.030087306799277843,
"volume": 66.47321454667401,
"volume_molar": 20.015552738487525,
"formula_full": "Ge1 Sb1",
"formula_reduced": "GeSb",
"formula_anonymous": "AB",
"energy": -8.40562119,
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"updated_at": "2021-11-28T01:34:51.287000Z",
"spacegroup": 216
}
]
}