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{
"id": "mp-842",
"created_at": "2022-09-04T14:47:45.264356Z",
"structure_string": "Ca2 Pt4\n1.0\n0.000000 3.862111 3.862111\n3.862111 0.000000 3.862111\n3.862111 3.862111 0.000000\nCa Pt\n2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Ca\n0.125000 0.625000 0.625000 Pt\n0.625000 0.625000 0.625000 Pt\n0.625000 0.625000 0.125000 Pt\n0.625000 0.125000 0.625000 Pt\n",
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{
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"updated_at": "2021-11-28T01:38:21.174000Z",
"spacegroup": 227
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{
"id": "mp-7950",
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"structure_string": "Th2 Se2 O2\n1.0\n4.041226 0.000000 0.000000\n0.000000 4.041226 0.000000\n0.000000 0.000000 7.106093\nTh Se O\n2 2 2\ndirect\n0.500000 0.000000 0.187691 Th\n0.000000 0.500000 0.812309 Th\n0.500000 0.000000 0.635841 Se\n0.000000 0.500000 0.364159 Se\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Th2 Se2 O2",
"formula_reduced": "ThSeO",
"formula_anonymous": "ABC",
"energy": -51.54083723000001,
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"energy_uncorrected": -49.22283723000001,
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"is_gap_direct": true,
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"updated_at": "2021-11-28T01:38:15.915000Z",
"spacegroup": 129
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{
"id": "mp-1224341",
"created_at": "2022-09-04T14:47:45.739542Z",
"structure_string": "Hf2 Sb3 Te1\n1.0\n0.000000 -3.692289 0.000000\n4.644963 1.846145 -2.616838\n4.696414 -1.846145 6.134238\nHf Sb Te\n2 3 1\ndirect\n0.034463 0.879710 0.810785 Hf\n0.968150 0.123166 0.186866 Hf\n0.617351 0.763220 0.528517 Sb\n0.383767 0.238201 0.470667 Sb\n0.291493 0.698930 0.115944 Sb\n0.704777 0.296774 0.887221 Te\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Hf-Sb-Te",
"density": 9.371755678669105,
"density_atomic": 0.039845173476651535,
"volume": 150.58285549982304,
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"formula_full": "Hf2 Sb3 Te1",
"formula_reduced": "Hf2Sb3Te",
"formula_anonymous": "AB2C3",
"energy": -39.48501094,
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"updated_at": "2021-11-28T01:38:23.696000Z",
"spacegroup": 8
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{
"id": "mp-5848",
"created_at": "2022-09-04T14:47:56.654217Z",
"structure_string": "Er2 Zr2 Sb2\n1.0\n-2.131792 2.131792 8.263319\n2.131792 -2.131792 8.263319\n2.131792 2.131792 -8.263319\nEr Zr Sb\n2 2 2\ndirect\n0.676236 0.676236 0.000000 Er\n0.323764 0.323764 0.000000 Er\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.500000 Zr\n0.134591 0.134591 0.000000 Sb\n0.865409 0.865409 0.000000 Sb\n",
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],
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"density": 8.406905286757878,
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"volume": 150.2118400919172,
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"formula_full": "Er2 Zr2 Sb2",
"formula_reduced": "ErZrSb",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:38:22.265000Z",
"spacegroup": 139
},
{
"id": "mp-12921",
"created_at": "2022-09-04T14:47:57.224022Z",
"structure_string": "Pr2 P2 Ir2\n1.0\n-2.071098 2.071098 7.142245\n2.071098 -2.071098 7.142245\n2.071098 2.071098 -7.142245\nPr P Ir\n2 2 2\ndirect\n0.751064 0.751064 0.000000 Pr\n0.501064 0.001064 0.500000 Pr\n0.329668 0.329668 0.000000 P\n0.079668 0.579668 0.500000 P\n0.912288 0.412288 0.500000 Ir\n0.162288 0.162288 0.000000 Ir\n",
"nsites": 6,
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"elements": [
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"P",
"Ir"
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"chemical_system": "Ir-P-Pr",
"density": 9.86737979116859,
"density_atomic": 0.04896155662606836,
"volume": 122.54512342864217,
"volume_molar": 12.299733045647615,
"formula_full": "Pr2 P2 Ir2",
"formula_reduced": "PrPIr",
"formula_anonymous": "ABC",
"energy": -44.8321304,
"energy_per_atom": -7.4720217333333325,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.975000Z",
"spacegroup": 109
},
{
"id": "mp-1185912",
"created_at": "2022-09-04T14:47:43.829243Z",
"structure_string": "Mg2 In4\n1.0\n1.717959 5.845186 0.000000\n-1.717959 5.845186 0.000000\n0.000000 2.948364 7.555035\nMg In\n2 4\ndirect\n0.026946 0.026946 0.699230 Mg\n0.973054 0.973054 0.300770 Mg\n0.312655 0.312655 0.633002 In\n0.640616 0.640616 0.967110 In\n0.359384 0.359384 0.032890 In\n0.687345 0.687345 0.366998 In\n",
"nsites": 6,
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"elements": [
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"density": 5.558201818012561,
"density_atomic": 0.039543366843629246,
"volume": 151.7321482443938,
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"formula_full": "Mg2 In4",
"formula_reduced": "MgIn2",
"formula_anonymous": "AB2",
"energy": -14.3511203,
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"updated_at": "2021-11-28T01:38:21.944000Z",
"spacegroup": 12
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{
"id": "mp-1206265",
"created_at": "2022-09-04T14:47:57.417007Z",
"structure_string": "La2 Si2 I2\n1.0\n2.108059 -3.651265 0.000000\n2.108059 3.651265 0.000000\n0.000000 0.000000 12.164758\nLa Si I\n2 2 2\ndirect\n0.000000 0.000000 0.170497 La\n0.000000 0.000000 0.829503 La\n0.333333 0.666667 0.006673 Si\n0.666667 0.333333 0.993327 Si\n0.333333 0.666667 0.649325 I\n0.666667 0.333333 0.350675 I\n",
"nsites": 6,
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"elements": [
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"Si",
"I"
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"density": 5.212095393143225,
"density_atomic": 0.03203993786657907,
"volume": 187.26628075825994,
"volume_molar": 18.79573170546535,
"formula_full": "La2 Si2 I2",
"formula_reduced": "LaSiI",
"formula_anonymous": "ABC",
"energy": -31.23923928,
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"updated_at": "2021-11-28T01:38:15.783000Z",
"spacegroup": 164
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{
"id": "mp-1077126",
"created_at": "2022-09-04T14:47:47.028758Z",
"structure_string": "Dy1 Si1 Ni4\n1.0\n2.537147 -4.088055 0.000000\n2.537147 4.088055 0.000000\n0.000000 0.000000 3.934215\nDy Si Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Si\n0.342557 0.657443 0.000000 Ni\n0.657443 0.342557 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
"nsites": 6,
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"density": 8.654747055075912,
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"volume": 81.6113282559268,
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"formula_full": "Dy1 Si1 Ni4",
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"formula_anonymous": "ABC4",
"energy": -36.83369334,
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"updated_at": "2021-11-28T01:38:22.009000Z",
"spacegroup": 65
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{
"id": "mp-1226702",
"created_at": "2022-09-04T14:47:43.496960Z",
"structure_string": "Ce1 Ga1 Cu4\n1.0\n2.568370 -4.439331 0.000000\n2.568370 4.439331 0.000000\n0.000000 0.000000 4.151505\nCe Ga Cu\n1 1 4\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.500000 Ga\n0.167550 0.832450 0.000000 Cu\n0.832450 0.167550 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n",
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"formula_full": "Ce1 Ga1 Cu4",
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{
"id": "mp-1206559",
"created_at": "2022-09-04T14:47:56.909676Z",
"structure_string": "La2 O4\n1.0\n3.934101 0.000000 0.000000\n0.000000 4.307106 0.000000\n0.000000 1.098855 6.268266\nLa O\n2 4\ndirect\n0.250000 0.195301 0.199460 La\n0.750000 0.804699 0.800540 La\n0.250000 0.826912 0.545509 O\n0.750000 0.173088 0.454491 O\n0.250000 0.744580 0.030858 O\n0.750000 0.255420 0.969142 O\n",
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"updated_at": "2021-11-28T01:38:18.564000Z",
"spacegroup": 11
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{
"id": "mp-2109",
"created_at": "2022-09-04T14:47:45.122809Z",
"structure_string": "Ce2 Pt4\n1.0\n0.000000 3.885372 3.885372\n3.885372 0.000000 3.885372\n3.885372 3.885372 0.000000\nCe Pt\n2 4\ndirect\n0.750000 0.750000 0.750000 Ce\n0.500000 0.500000 0.500000 Ce\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n",
"nsites": 6,
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"formula_full": "Ce2 Pt4",
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"updated_at": "2021-11-28T01:38:17.416000Z",
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]
}