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{
"id": "mp-504614",
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"structure_string": "Sm6 Ga4 Ni12\n1.0\n-4.488157 4.488157 4.488157\n4.488157 -4.488157 4.488157\n4.488157 4.488157 -4.488157\nSm Ga Ni\n6 4 12\ndirect\n0.289199 0.289199 0.000000 Sm\n0.000000 0.289199 0.289199 Sm\n0.000000 0.710801 0.710801 Sm\n0.710801 0.000000 0.710801 Sm\n0.289199 0.000000 0.289199 Sm\n0.710801 0.710801 0.000000 Sm\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.662581 0.662581 0.325162 Ni\n0.000000 0.337419 0.662581 Ni\n0.325162 0.662581 0.662581 Ni\n0.662581 0.325162 0.662581 Ni\n0.337419 0.000000 0.662581 Ni\n0.662581 0.337419 0.000000 Ni\n0.337419 0.662581 0.000000 Ni\n0.337419 0.674838 0.337419 Ni\n0.000000 0.662581 0.337419 Ni\n0.662581 0.000000 0.337419 Ni\n0.674838 0.337419 0.337419 Ni\n0.337419 0.337419 0.674838 Ni\n",
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{
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"elements": [
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],
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"density": 3.6721177130539853,
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"volume": 271.01237849876674,
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"formula_full": "K4 Mg1 Cu3 F12",
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"energy": -94.15484899,
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"spacegroup": 229
},
{
"id": "mp-1188759",
"created_at": "2022-09-04T14:40:28.869857Z",
"structure_string": "Tm4 Ga12 Pd1\n1.0\n-4.302581 4.302581 4.302581\n4.302581 -4.302581 4.302581\n4.302581 4.302581 -4.302581\nTm Ga Pd\n4 12 1\ndirect\n0.000000 0.000000 0.500000 Tm\n0.000000 0.500000 0.000000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.704027 0.704027 0.000000 Ga\n0.295973 0.000000 0.295973 Ga\n0.000000 0.295973 0.295973 Ga\n0.295973 0.295973 0.000000 Ga\n0.704027 0.000000 0.704027 Ga\n0.000000 0.704027 0.704027 Ga\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "Ga-Pd-Tm",
"density": 8.43730885150455,
"density_atomic": 0.05335827301770874,
"volume": 318.60101608532153,
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"formula_full": "Tm4 Ga12 Pd1",
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"formula_anonymous": "AB4C12",
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"updated_at": "2021-11-28T01:34:57.496000Z",
"spacegroup": 229
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{
"id": "mp-1208385",
"created_at": "2022-09-04T14:40:37.394832Z",
"structure_string": "Th6 Ni1 Br15\n1.0\n-5.902643 5.902643 5.902643\n5.902643 -5.902643 5.902643\n5.902643 5.902643 -5.902643\nTh Ni Br\n6 1 15\ndirect\n0.000000 0.239066 0.239066 Th\n0.000000 0.760934 0.760934 Th\n0.239066 0.000000 0.239066 Th\n0.760934 0.000000 0.760934 Th\n0.239066 0.239066 0.000000 Th\n0.760934 0.760934 0.000000 Th\n0.000000 0.000000 0.000000 Ni\n0.497586 0.248793 0.248793 Br\n0.502414 0.751207 0.751207 Br\n0.000000 0.248793 0.751207 Br\n0.000000 0.751207 0.248793 Br\n0.248793 0.497586 0.248793 Br\n0.751207 0.000000 0.248793 Br\n0.751207 0.502414 0.751207 Br\n0.248793 0.000000 0.751207 Br\n0.248793 0.248793 0.497586 Br\n0.751207 0.751207 0.502414 Br\n0.751207 0.248793 0.000000 Br\n0.248793 0.751207 0.000000 Br\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.026743801345857476,
"volume": 822.6205286036394,
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"formula_full": "Th6 Ni1 Br15",
"formula_reduced": "Th6NiBr15",
"formula_anonymous": "AB6C15",
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"updated_at": "2021-11-28T01:35:05.492000Z",
"spacegroup": 229
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{
"id": "mp-865440",
"created_at": "2022-09-04T14:40:32.463310Z",
"structure_string": "U6 Co12 Ge4 C1\n1.0\n-4.340771 4.340771 4.340771\n4.340771 -4.340771 4.340771\n4.340771 4.340771 -4.340771\nU Co Ge C\n6 12 4 1\ndirect\n0.000000 0.279265 0.279265 U\n0.000000 0.720735 0.720735 U\n0.279265 0.000000 0.279265 U\n0.279265 0.279265 0.000000 U\n0.720735 0.000000 0.720735 U\n0.720735 0.720735 0.000000 U\n0.702112 0.351056 0.351056 Co\n0.000000 0.351056 0.648944 Co\n0.297888 0.648944 0.648944 Co\n0.000000 0.648944 0.351056 Co\n0.351056 0.702112 0.351056 Co\n0.351056 0.351056 0.702112 Co\n0.351056 0.000000 0.648944 Co\n0.351056 0.648944 0.000000 Co\n0.648944 0.000000 0.351056 Co\n0.648944 0.648944 0.297888 Co\n0.648944 0.297888 0.648944 Co\n0.648944 0.351056 0.000000 Co\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 C\n",
"nsites": 23,
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"elements": [
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"Ge",
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],
"chemical_system": "C-Co-Ge-U",
"density": 12.374052080845715,
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"formula_full": "U6 Co12 Ge4 C1",
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"formula_anonymous": "AB4C6D12",
"energy": -188.9961187,
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"updated_at": "2021-11-28T01:34:57.793000Z",
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{
"id": "mp-20241",
"created_at": "2022-09-04T14:40:33.250917Z",
"structure_string": "Mg4 P6 Rh7\n1.0\n-3.958611 3.958611 3.958611\n3.958611 -3.958611 3.958611\n3.958611 3.958611 -3.958611\nMg P Rh\n4 6 7\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.318903 0.000000 0.318903 P\n0.681097 0.000000 0.681097 P\n0.000000 0.681097 0.681097 P\n0.000000 0.318903 0.318903 P\n0.681097 0.681097 0.000000 P\n0.318903 0.318903 0.000000 P\n0.000000 0.000000 0.000000 Rh\n0.250000 0.750000 0.500000 Rh\n0.250000 0.500000 0.750000 Rh\n0.500000 0.750000 0.250000 Rh\n0.500000 0.250000 0.750000 Rh\n0.750000 0.250000 0.500000 Rh\n0.750000 0.500000 0.250000 Rh\n",
"nsites": 17,
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"density": 6.714832526009633,
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"volume": 248.1352547618146,
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"formula_full": "Mg4 P6 Rh7",
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{
"id": "mp-570835",
"created_at": "2022-09-04T14:40:38.197405Z",
"structure_string": "Ni1 Hg4\n1.0\n-3.091848 3.091848 3.091848\n3.091848 -3.091848 3.091848\n3.091848 3.091848 -3.091848\nNi Hg\n1 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n",
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{
"id": "mp-1212821",
"created_at": "2022-09-04T14:40:40.691252Z",
"structure_string": "Er4 Ga12 Pt1\n1.0\n-4.306284 4.306284 4.306284\n4.306284 -4.306284 4.306284\n4.306284 4.306284 -4.306284\nEr Ga Pt\n4 12 1\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.500000 Er\n0.000000 0.500000 0.000000 Er\n0.500000 0.000000 0.000000 Er\n0.000000 0.296749 0.296749 Ga\n0.000000 0.703251 0.703251 Ga\n0.296749 0.000000 0.296749 Ga\n0.703251 0.000000 0.703251 Ga\n0.296749 0.296749 0.000000 Ga\n0.703251 0.703251 0.000000 Ga\n0.500000 0.750000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.750000 0.500000 0.250000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Na3 W4 O12\n1.0\n-3.940277 3.940277 3.940277\n3.940277 -3.940277 3.940277\n3.940277 3.940277 -3.940277\nNa W O\n3 4 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 W\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.500000 0.500000 0.500000 W\n0.747447 0.000000 0.252553 O\n0.252553 0.505105 0.252553 O\n0.252553 0.747447 0.000000 O\n0.747447 0.252553 0.000000 O\n0.000000 0.747447 0.252553 O\n0.505105 0.252553 0.252553 O\n0.252553 0.000000 0.747447 O\n0.747447 0.494895 0.747447 O\n0.252553 0.252553 0.505105 O\n0.747447 0.747447 0.494895 O\n0.494895 0.747447 0.747447 O\n0.000000 0.252553 0.747447 O\n",
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"formula_full": "Na3 W4 O12",
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{
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"structure_string": "Sr3 La1 Mn4 O12\n1.0\n-3.894723 3.894723 3.894723\n3.894723 -3.894723 3.894723\n3.894723 3.894723 -3.894723\nSr La Mn O\n3 1 4 12\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.245537 0.754463 O\n0.491074 0.245537 0.245537 O\n0.000000 0.754463 0.245537 O\n0.508926 0.754463 0.754463 O\n0.754463 0.245537 0.000000 O\n0.245537 0.245537 0.491074 O\n0.754463 0.754463 0.508926 O\n0.245537 0.754463 0.000000 O\n0.754463 0.508926 0.754463 O\n0.245537 0.491074 0.245537 O\n0.754463 0.000000 0.245537 O\n0.245537 0.000000 0.754463 O\n",
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{
"id": "mp-639741",
"created_at": "2022-09-04T14:40:42.987256Z",
"structure_string": "Si24 O48\n1.0\n-7.512857 7.512857 7.512857\n7.512857 -7.512857 7.512857\n7.512857 7.512857 -7.512857\nSi O\n24 48\ndirect\n0.500000 0.646235 0.353765 Si\n0.707530 0.353765 0.853765 Si\n0.292470 0.146235 0.646235 Si\n0.853765 0.146235 0.500000 Si\n0.353765 0.853765 0.707530 Si\n0.646235 0.292470 0.146235 Si\n0.146235 0.500000 0.853765 Si\n0.353765 0.500000 0.646235 Si\n0.646235 0.353765 0.500000 Si\n0.146235 0.646235 0.292470 Si\n0.853765 0.707530 0.353765 Si\n0.500000 0.853765 0.146235 Si\n0.500000 0.353765 0.646235 Si\n0.292470 0.646235 0.146235 Si\n0.707530 0.853765 0.353765 Si\n0.146235 0.853765 0.500000 Si\n0.646235 0.146235 0.292470 Si\n0.353765 0.707530 0.853765 Si\n0.853765 0.500000 0.146235 Si\n0.646235 0.500000 0.353765 Si\n0.353765 0.646235 0.500000 Si\n0.853765 0.353765 0.707530 Si\n0.146235 0.292470 0.646235 Si\n0.500000 0.146235 0.853765 Si\n0.465499 0.670034 0.465499 O\n0.795466 0.465499 0.000000 O\n0.204534 0.204534 0.670034 O\n0.795466 0.000000 0.465499 O\n0.465499 0.000000 0.795466 O\n0.670034 0.204534 0.204534 O\n0.000000 0.465499 0.795466 O\n0.465499 0.465499 0.670034 O\n0.670034 0.465499 0.465499 O\n0.000000 0.204534 0.534501 O\n0.534501 0.204534 0.000000 O\n0.000000 0.534501 0.204534 O\n0.795466 0.795466 0.329966 O\n0.204534 0.534501 0.000000 O\n0.329966 0.795466 0.795466 O\n0.534501 0.000000 0.204534 O\n0.795466 0.329966 0.795466 O\n0.204534 0.000000 0.534501 O\n0.000000 0.795466 0.465499 O\n0.329966 0.534501 0.534501 O\n0.204534 0.670034 0.204534 O\n0.534501 0.329966 0.534501 O\n0.465499 0.795466 0.000000 O\n0.534501 0.534501 0.329966 O\n0.619972 0.777184 0.397155 O\n0.619972 0.397155 0.777184 O\n0.380028 0.157212 0.777184 O\n0.842788 0.222816 0.619972 O\n0.397155 0.777184 0.619972 O\n0.777184 0.380028 0.157212 O\n0.222816 0.619972 0.842788 O\n0.397155 0.619972 0.777184 O\n0.777184 0.397155 0.619972 O\n0.777184 0.157212 0.380028 O\n0.602845 0.380028 0.222816 O\n0.222816 0.602845 0.380028 O\n0.842788 0.619972 0.222816 O\n0.157212 0.380028 0.777184 O\n0.222816 0.842788 0.619972 O\n0.380028 0.777184 0.157212 O\n0.619972 0.222816 0.842788 O\n0.380028 0.222816 0.602845 O\n0.777184 0.619972 0.397155 O\n0.222816 0.380028 0.602845 O\n0.157212 0.777184 0.380028 O\n0.602845 0.222816 0.380028 O\n0.619972 0.842788 0.222816 O\n0.380028 0.602845 0.222816 O\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "O-Si",
"density": 1.4117116090614077,
"density_atomic": 0.04244799069922676,
"volume": 1696.1933607215847,
"volume_molar": 14.187104408948386,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -569.05370927,
"band_gap": 5.6595,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0284076,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.211000Z",
"spacegroup": 229
},
{
"id": "mp-10661",
"created_at": "2022-09-04T14:40:43.658976Z",
"structure_string": "Tm1\n1.0\n-1.970482 1.970482 1.970482\n1.970482 -1.970482 1.970482\n1.970482 1.970482 -1.970482\nTm\n1\ndirect\n0.000000 0.000000 0.000000 Tm\n",
"nsites": 1,
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"elements": [
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],
"chemical_system": "Tm",
"density": 9.166199288685815,
"density_atomic": 0.032675526389683796,
"volume": 30.603944618187285,
"volume_molar": 18.43012623019683,
"formula_full": "Tm1",
"formula_reduced": "Tm",
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"updated_at": "2021-11-28T01:35:09.036000Z",
"spacegroup": 229
}
]
}