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{
"id": "mp-2589",
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{
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{
"id": "mp-604717",
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"structure_string": "Si12 O24\n1.0\n9.584321 0.000000 0.000000\n0.000000 9.584321 0.000000\n0.000000 0.000000 9.889348\nSi O\n12 24\ndirect\n0.797593 0.202407 0.750000 Si\n0.202407 0.797593 0.250000 Si\n0.702407 0.702407 0.500000 Si\n0.297593 0.297593 0.000000 Si\n0.877015 0.465272 0.601483 Si\n0.122985 0.534728 0.101483 Si\n0.965272 0.622985 0.351483 Si\n0.034728 0.377015 0.851483 Si\n0.534728 0.122985 0.898517 Si\n0.465272 0.877015 0.398517 Si\n0.622985 0.965272 0.648517 Si\n0.377015 0.034728 0.148517 Si\n0.976182 0.505809 0.472399 O\n0.023818 0.494191 0.972399 O\n0.005809 0.523818 0.222399 O\n0.994191 0.476182 0.722399 O\n0.494191 0.023818 0.027601 O\n0.505809 0.976182 0.527601 O\n0.523818 0.005809 0.777601 O\n0.476182 0.994191 0.277601 O\n0.735236 0.561153 0.587322 O\n0.264764 0.438847 0.087322 O\n0.061153 0.764764 0.337322 O\n0.938847 0.235236 0.837322 O\n0.438847 0.264764 0.912678 O\n0.561153 0.735236 0.412678 O\n0.764764 0.061153 0.662678 O\n0.235236 0.938847 0.162678 O\n0.800751 0.314385 0.624461 O\n0.199249 0.685615 0.124461 O\n0.814385 0.699249 0.374461 O\n0.185615 0.300751 0.874461 O\n0.685615 0.199249 0.875539 O\n0.314385 0.800751 0.375539 O\n0.699249 0.814385 0.625539 O\n0.300751 0.185615 0.125539 O\n",
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"volume": 908.4276851127072,
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"formula_full": "Si12 O24",
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{
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"structure_string": "Si5 C5\n1.0\n12.686067 -1.547382 0.000000\n12.686067 1.547382 0.000000\n12.497325 0.000000 2.673491\nSi C\n5 5\ndirect\n0.916658 0.916658 0.916658 Si\n0.650009 0.650009 0.650009 Si\n0.450045 0.450045 0.450045 Si\n0.183405 0.183405 0.183405 Si\n0.050042 0.050042 0.050042 Si\n0.866645 0.866645 0.866645 C\n0.599852 0.599852 0.599852 C\n0.399896 0.399896 0.399896 C\n0.133401 0.133401 0.133401 C\n0.000048 0.000048 0.000048 C\n",
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"density": 3.171677738353933,
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"volume": 104.96228181864703,
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"formula_full": "Si5 C5",
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"energy_above_hull": null,
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{
"id": "mp-2206",
"created_at": "2022-09-04T14:46:59.110689Z",
"structure_string": "Lu2 Co4\n1.0\n0.000000 3.535742 3.535742\n3.535742 0.000000 3.535742\n3.535742 3.535742 0.000000\nLu Co\n2 4\ndirect\n0.250000 0.250000 0.250000 Lu\n0.000000 0.000000 0.000000 Lu\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n",
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"density": 11.00089426267747,
"density_atomic": 0.0678702661864629,
"volume": 88.40395562197946,
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"formula_full": "Lu2 Co4",
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"energy": -39.04889677,
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"updated_at": "2021-11-28T01:37:49.527000Z",
"spacegroup": 227
},
{
"id": "mp-973896",
"created_at": "2022-09-04T14:46:54.822220Z",
"structure_string": "Ni3 I1\n1.0\n-1.883315 1.883315 3.849499\n1.883315 -1.883315 3.849499\n1.883315 1.883315 -3.849499\nNi I\n3 1\ndirect\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 I\n",
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"formula_full": "Ni3 I1",
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{
"id": "mp-1184519",
"created_at": "2022-09-04T14:46:40.001933Z",
"structure_string": "In6 Cl2\n1.0\n3.290499 -5.699311 0.000000\n3.290499 5.699311 0.000000\n0.000000 0.000000 6.118938\nIn Cl\n6 2\ndirect\n0.165097 0.330194 0.250000 In\n0.669806 0.834903 0.250000 In\n0.165097 0.834903 0.250000 In\n0.834903 0.669806 0.750000 In\n0.330194 0.165097 0.750000 In\n0.834903 0.165097 0.750000 In\n0.333333 0.666667 0.750000 Cl\n0.666667 0.333333 0.250000 Cl\n",
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"volume": 229.50395167149483,
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{
"id": "mp-849092",
"created_at": "2022-09-04T14:47:02.744936Z",
"structure_string": "Ni2 S4\n1.0\n3.222754 0.000000 0.000000\n0.000000 3.222754 0.000000\n0.000000 0.000000 10.149786\nNi S\n2 4\ndirect\n0.500000 0.000000 0.426807 Ni\n0.000000 0.500000 0.573193 Ni\n0.000000 0.000000 0.000000 S\n0.500000 0.000000 0.645425 S\n0.000000 0.500000 0.354575 S\n0.500000 0.500000 0.000000 S\n",
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{
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{
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{
"id": "mp-1186241",
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"structure_string": "Nb2 O6\n1.0\n2.366059 -4.098135 0.000000\n2.366059 4.098135 0.000000\n0.000000 0.000000 3.717387\nNb O\n2 6\ndirect\n0.333333 0.666667 0.750000 Nb\n0.666667 0.333333 0.250000 Nb\n0.181146 0.362292 0.250000 O\n0.637708 0.818854 0.250000 O\n0.181146 0.818854 0.250000 O\n0.818854 0.637708 0.750000 O\n0.362292 0.181146 0.750000 O\n0.818854 0.181146 0.750000 O\n",
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"formula_full": "Nb2 O6",
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"energy": -63.06054054,
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{
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}
]
}