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{
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{
"id": "mp-638033",
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"structure_string": "Si8 O16\n1.0\n4.684624 0.000000 0.000000\n0.000000 4.684624 0.000000\n0.000000 0.000000 15.771199\nSi O\n8 16\ndirect\n0.576282 0.023481 0.096742 Si\n0.976519 0.576282 0.846742 Si\n0.023481 0.423718 0.346742 Si\n0.423718 0.023481 0.903258 Si\n0.976519 0.423718 0.653258 Si\n0.023481 0.576282 0.153258 Si\n0.423718 0.976519 0.596742 Si\n0.576282 0.976519 0.403258 Si\n0.885584 0.500000 0.750000 O\n0.797990 0.299466 0.126754 O\n0.700534 0.797990 0.876754 O\n0.202010 0.299466 0.873246 O\n0.500000 0.114416 0.000000 O\n0.200204 0.200204 0.625000 O\n0.200204 0.799796 0.875000 O\n0.799796 0.799796 0.125000 O\n0.299466 0.202010 0.376754 O\n0.799796 0.200204 0.375000 O\n0.797990 0.700534 0.373246 O\n0.202010 0.700534 0.626754 O\n0.500000 0.885584 0.500000 O\n0.114416 0.500000 0.250000 O\n0.700534 0.202010 0.623246 O\n0.299466 0.797990 0.123246 O\n",
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{
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"structure_string": "Ho2 O4\n1.0\n3.649203 0.000000 0.000000\n0.000000 4.174337 0.000000\n0.000000 1.793539 5.897234\nHo O\n2 4\ndirect\n0.250000 0.171305 0.186449 Ho\n0.750000 0.828695 0.813551 Ho\n0.250000 0.817470 0.552129 O\n0.750000 0.182530 0.447871 O\n0.250000 0.735688 0.042751 O\n0.750000 0.264312 0.957249 O\n",
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},
{
"id": "mp-32578",
"created_at": "2022-09-04T14:40:38.903942Z",
"structure_string": "Ce16 Se24\n1.0\n-4.452073 4.452073 13.335351\n4.452073 -4.452073 13.335351\n4.452073 4.452073 -13.335351\nCe Se\n16 24\ndirect\n0.076731 0.965657 0.622141 Ce\n0.666481 0.666481 0.000000 Ce\n0.375000 0.004663 0.129663 Ce\n0.083519 0.583519 0.500000 Ce\n0.673269 0.795409 0.388926 Ce\n0.875000 0.245337 0.870337 Ce\n0.406483 0.284343 0.611074 Ce\n0.715657 0.326731 0.122141 Ce\n0.995337 0.125000 0.370337 Ce\n0.416481 0.916481 0.500000 Ce\n0.754663 0.625000 0.629663 Ce\n0.204591 0.593517 0.877859 Ce\n0.333519 0.333519 0.000000 Ce\n0.034343 0.656483 0.111074 Ce\n0.343517 0.454591 0.377859 Ce\n0.545409 0.923269 0.888926 Ce\n0.572495 0.326228 0.605089 Se\n0.356855 0.756762 0.747678 Se\n0.009084 0.609177 0.252322 Se\n0.393145 0.640823 0.899907 Se\n0.740916 0.493238 0.100093 Se\n0.721139 0.967406 0.394911 Se\n0.028861 0.923772 0.746267 Se\n0.904814 0.655837 0.592704 Se\n0.687890 0.095186 0.751022 Se\n0.177505 0.282594 0.253733 Se\n0.344163 0.936867 0.248978 Se\n0.717406 0.971139 0.894911 Se\n0.076228 0.822495 0.105089 Se\n0.063133 0.312110 0.407296 Se\n0.359177 0.259084 0.752322 Se\n0.243238 0.990916 0.600093 Se\n0.032594 0.427505 0.753733 Se\n0.506762 0.606855 0.247678 Se\n0.062110 0.313133 0.907296 Se\n0.673772 0.278861 0.246267 Se\n0.405837 0.154814 0.092704 Se\n0.390823 0.643145 0.399907 Se\n0.686867 0.594163 0.748978 Se\n0.845186 0.937890 0.251022 Se\n",
"nsites": 40,
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"elements": [
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"density": 6.497326696218183,
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"volume": 1057.2775148369412,
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"formula_full": "Ce16 Se24",
"formula_reduced": "Ce2Se3",
"formula_anonymous": "A2B3",
"energy": -263.11590416,
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},
{
"id": "mp-1185877",
"created_at": "2022-09-04T14:39:48.028062Z",
"structure_string": "Mg2 Hg4\n1.0\n1.644471 6.689089 0.000000\n-1.644471 6.689089 0.000000\n0.000000 2.531245 6.375566\nMg Hg\n2 4\ndirect\n0.139081 0.139081 0.465357 Mg\n0.860919 0.860919 0.534643 Mg\n0.197550 0.197550 0.844764 Hg\n0.802450 0.802450 0.155236 Hg\n0.527933 0.527933 0.210128 Hg\n0.472067 0.472067 0.789872 Hg\n",
"nsites": 6,
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"density": 10.074451538370871,
"density_atomic": 0.042776900665006355,
"volume": 140.26261619529393,
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"formula_full": "Mg2 Hg4",
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"updated_at": "2021-11-28T01:34:43.518000Z",
"spacegroup": 12
},
{
"id": "mp-21349",
"created_at": "2022-09-04T14:40:38.923583Z",
"structure_string": "Pu2 Ga6\n1.0\n3.058829 -5.298046 0.000000\n3.058829 5.298046 0.000000\n0.000000 0.000000 4.606524\nPu Ga\n2 6\ndirect\n0.666667 0.333333 0.750000 Pu\n0.333333 0.666667 0.250000 Pu\n0.156183 0.843817 0.750000 Ga\n0.312367 0.156183 0.250000 Ga\n0.843817 0.156183 0.250000 Ga\n0.687633 0.843817 0.750000 Ga\n0.156183 0.312367 0.750000 Ga\n0.843817 0.687633 0.250000 Ga\n",
"nsites": 8,
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"chemical_system": "Ga-Pu",
"density": 10.080104372549403,
"density_atomic": 0.053581606356976695,
"volume": 149.30496757976246,
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"formula_full": "Pu2 Ga6",
"formula_reduced": "PuGa3",
"formula_anonymous": "AB3",
"energy": -49.67182382,
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"spacegroup": 194
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{
"id": "mp-863264",
"created_at": "2022-09-04T14:40:39.063555Z",
"structure_string": "Tb2 I6\n1.0\n5.687273 -9.850645 0.000000\n5.687273 9.850645 0.000000\n0.000000 0.000000 4.014552\nTb I\n2 6\ndirect\n0.333333 0.666667 0.750000 Tb\n0.666667 0.333333 0.250000 Tb\n0.215001 0.430002 0.250000 I\n0.569998 0.784999 0.250000 I\n0.215001 0.784999 0.250000 I\n0.784999 0.569998 0.750000 I\n0.430002 0.215001 0.750000 I\n0.784999 0.215001 0.750000 I\n",
"nsites": 8,
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"elements": [
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"density": 3.9842483516357565,
"density_atomic": 0.01778501188805653,
"volume": 449.81696106553494,
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"formula_full": "Tb2 I6",
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"total_magnetization": 2e-07,
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"updated_at": "2021-11-28T01:35:06.313000Z",
"spacegroup": 194
},
{
"id": "mp-1218021",
"created_at": "2022-09-04T14:40:39.359409Z",
"structure_string": "Ta4 N3\n1.0\n-2.203196 2.203196 4.310613\n2.203196 -2.203196 4.310613\n2.203196 2.203196 -4.310613\nTa N\n4 3\ndirect\n0.000000 0.500000 0.500000 Ta\n0.263820 0.263820 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.736180 0.736180 0.000000 Ta\n0.750000 0.250000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
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"elements": [
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"density": 15.19377723768807,
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"volume": 83.6961140585824,
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"formula_full": "Ta4 N3",
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"energy": -80.02499298,
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"spacegroup": 139
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{
"id": "mp-1197367",
"created_at": "2022-09-04T14:40:38.988565Z",
"structure_string": "Sr3 Hg33\n1.0\n10.142684 0.000000 0.000000\n0.000000 10.142684 0.000000\n0.000000 0.000000 10.142684\nSr Hg\n3 33\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Hg\n0.152712 0.152712 0.847288 Hg\n0.152712 0.847288 0.152712 Hg\n0.847288 0.152712 0.152712 Hg\n0.847288 0.847288 0.847288 Hg\n0.847288 0.847288 0.152712 Hg\n0.847288 0.152712 0.847288 Hg\n0.152712 0.847288 0.847288 Hg\n0.152712 0.152712 0.152712 Hg\n0.341645 0.341645 0.000000 Hg\n0.341645 0.000000 0.658355 Hg\n0.000000 0.341645 0.658355 Hg\n0.341645 0.658355 0.000000 Hg\n0.341645 0.000000 0.341645 Hg\n0.000000 0.658355 0.341645 Hg\n0.658355 0.341645 0.000000 Hg\n0.658355 0.000000 0.341645 Hg\n0.000000 0.341645 0.341645 Hg\n0.658355 0.658355 0.000000 Hg\n0.658355 0.000000 0.658355 Hg\n0.000000 0.658355 0.658355 Hg\n0.262272 0.262272 0.500000 Hg\n0.262272 0.500000 0.737728 Hg\n0.500000 0.262272 0.737728 Hg\n0.262272 0.737728 0.500000 Hg\n0.262272 0.500000 0.262272 Hg\n0.500000 0.737728 0.262272 Hg\n0.737728 0.262272 0.500000 Hg\n0.737728 0.500000 0.262272 Hg\n0.500000 0.262272 0.262272 Hg\n0.737728 0.737728 0.500000 Hg\n0.737728 0.500000 0.737728 Hg\n0.500000 0.737728 0.737728 Hg\n",
"nsites": 36,
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"volume": 1043.4188665798345,
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"formula_full": "Sr3 Hg33",
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"spacegroup": 221
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{
"id": "mp-1186620",
"created_at": "2022-09-04T14:39:42.464100Z",
"structure_string": "Pm2 Mg4\n1.0\n0.000000 4.320728 4.320728\n4.320728 0.000000 4.320728\n4.320728 4.320728 0.000000\nPm Mg\n2 4\ndirect\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Pm\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.625000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n",
"nsites": 6,
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"density": 3.985713709644102,
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"volume": 161.3246671011569,
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"updated_at": "2021-11-28T01:34:24.916000Z",
"spacegroup": 227
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{
"id": "mp-11322",
"created_at": "2022-09-04T14:40:38.701996Z",
"structure_string": "Zr2 Si2\n1.0\n1.893967 -4.970672 0.000000\n1.893967 4.970672 0.000000\n0.000000 0.000000 3.779075\nZr Si\n2 2\ndirect\n0.644960 0.355040 0.250000 Zr\n0.355040 0.644960 0.750000 Zr\n0.921110 0.078890 0.250000 Si\n0.078890 0.921110 0.750000 Si\n",
"nsites": 4,
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{
"id": "mp-1094605",
"created_at": "2022-09-04T14:40:38.632405Z",
"structure_string": "Li2 Mg4\n1.0\n5.210275 -2.754372 0.000000\n5.210275 2.754372 0.000000\n3.754197 0.000000 4.543076\nLi Mg\n2 4\ndirect\n0.166301 0.166301 0.166301 Li\n0.833699 0.833699 0.833699 Li\n0.331492 0.000000 0.668508 Mg\n0.668508 0.331492 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.668508 0.331492 Mg\n",
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"spacegroup": 155
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{
"id": "mp-1420476",
"created_at": "2022-09-04T14:40:38.719844Z",
"structure_string": "U2 Br10\n1.0\n7.404878 0.000000 0.000000\n-3.549141 7.202390 0.000000\n-0.154118 -4.131763 10.028050\nU Br\n2 10\ndirect\n0.890050 0.995845 0.210839 U\n0.109950 0.004155 0.789161 U\n0.514095 0.763246 0.422281 Br\n0.485905 0.236754 0.577719 Br\n0.274344 0.217595 0.959002 Br\n0.725656 0.782405 0.040998 Br\n0.261889 0.777524 0.843371 Br\n0.738111 0.222476 0.156629 Br\n0.951681 0.232446 0.751560 Br\n0.048319 0.767554 0.248440 Br\n0.903113 0.773487 0.668270 Br\n0.096887 0.226513 0.331730 Br\n",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.840000Z",
"spacegroup": 2
}
]
}