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{
"id": "mp-1226511",
"created_at": "2022-09-04T14:46:23.917929Z",
"structure_string": "Ce1 Sn1 O4\n1.0\n6.350298 -1.869197 0.000000\n6.350298 1.869197 0.000000\n5.800104 0.000000 3.190450\nCe Sn O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Sn\n0.620620 0.620620 0.620620 O\n0.129800 0.129800 0.129800 O\n0.870200 0.870200 0.870200 O\n0.379380 0.379380 0.379380 O\n",
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"volume": 75.74101481527791,
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"formula_full": "Ce1 Sn1 O4",
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{
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"structure_string": "Ti2 O4\n1.0\n2.706655 2.706034 0.000000\n-2.706655 2.706034 0.000000\n0.000000 2.633531 4.796637\nTi O\n2 4\ndirect\n0.865890 0.134110 0.250000 Ti\n0.134110 0.865890 0.750000 Ti\n0.668779 0.911245 0.667149 O\n0.331221 0.088755 0.332851 O\n0.088755 0.331221 0.832851 O\n0.911245 0.668779 0.167149 O\n",
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"volume": 70.26402113532312,
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"formula_full": "Ti2 O4",
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"updated_at": "2021-11-28T01:37:35.331000Z",
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},
{
"id": "mp-1223928",
"created_at": "2022-09-04T14:46:17.826112Z",
"structure_string": "Ho2 Zn1 Cu1 Si2\n1.0\n0.000000 0.000000 -3.987077\n-2.029492 -3.517706 0.000000\n-6.091003 3.519170 0.000000\nHo Zn Cu Si\n2 1 1 2\ndirect\n0.000000 0.999944 0.003357 Ho\n0.000000 0.499852 0.496504 Ho\n0.500000 0.500106 0.835385 Zn\n0.500000 0.000112 0.332243 Cu\n0.500000 0.499904 0.172828 Si\n0.500000 0.999882 0.659684 Si\n",
"nsites": 6,
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"elements": [
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"Zn",
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"Si"
],
"chemical_system": "Cu-Ho-Si-Zn",
"density": 7.5076362809846735,
"density_atomic": 0.05267559073912706,
"volume": 113.90475010929953,
"volume_molar": 11.432507306513786,
"formula_full": "Ho2 Zn1 Cu1 Si2",
"formula_reduced": "Ho2ZnCuSi2",
"formula_anonymous": "ABC2D2",
"energy": -29.02585311,
"energy_per_atom": -4.837642185,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.946000Z",
"spacegroup": 25
},
{
"id": "mp-1172894",
"created_at": "2022-09-04T14:46:27.249595Z",
"structure_string": "Ca2 Ga4\n1.0\n17.361917 0.000000 0.000000\n-8.680958 15.035861 -0.000000\n0.000000 -0.000000 29.921568\nCa Ga\n2 4\ndirect\n-0.000000 0.000000 0.250000 Ca\n-0.000000 0.000000 0.750000 Ca\n0.666667 0.333333 0.704356 Ga\n0.333333 0.666667 0.204356 Ga\n0.666667 0.333333 0.795644 Ga\n0.333333 0.666667 0.295644 Ga\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ca-Ga",
"density": 0.07632930061378769,
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"volume": 7811.066340058934,
"volume_molar": 783.9890164255487,
"formula_full": "Ca2 Ga4",
"formula_reduced": "CaGa2",
"formula_anonymous": "AB2",
"energy": -4.82832814,
"energy_per_atom": -0.8047213566666667,
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"updated_at": "2021-11-28T01:37:36.169000Z",
"spacegroup": 194
},
{
"id": "mp-1094556",
"created_at": "2022-09-04T14:46:25.454455Z",
"structure_string": "Mg2 Sb4\n1.0\n2.171470 5.609908 0.000000\n-2.171470 5.609908 0.000000\n0.000000 2.073211 6.710053\nMg Sb\n2 4\ndirect\n0.618736 0.618736 0.223405 Mg\n0.932004 0.932004 0.639983 Mg\n0.019571 0.019571 0.022843 Sb\n0.321725 0.321725 0.367318 Sb\n0.650105 0.650105 0.619755 Sb\n0.291192 0.291192 0.960029 Sb\n",
"nsites": 6,
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"elements": [
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"Sb"
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"density": 5.440824127556554,
"density_atomic": 0.036701662008258515,
"volume": 163.4803349954532,
"volume_molar": 16.408359813909552,
"formula_full": "Mg2 Sb4",
"formula_reduced": "MgSb2",
"formula_anonymous": "AB2",
"energy": -20.57983684,
"energy_per_atom": -3.4299728066666666,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:38.175000Z",
"spacegroup": 8
},
{
"id": "mp-8790",
"created_at": "2022-09-04T14:46:26.795970Z",
"structure_string": "Ba2 Cu1 O3\n1.0\n-1.927091 2.086803 6.590733\n1.927091 -2.086803 6.590733\n1.927091 2.086803 -6.590733\nBa Cu O\n2 1 3\ndirect\n0.145238 0.645238 0.500000 Ba\n0.854762 0.354762 0.500000 Ba\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 O\n0.352672 0.852672 0.500000 O\n0.647328 0.147328 0.500000 O\n",
"nsites": 6,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 6.048977342251154,
"density_atomic": 0.05659445283019313,
"volume": 106.01745754133347,
"volume_molar": 10.640867538853895,
"formula_full": "Ba2 Cu1 O3",
"formula_reduced": "Ba2CuO3",
"formula_anonymous": "AB2C3",
"energy": -36.49649074,
"energy_per_atom": -6.082748456666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:40.911000Z",
"spacegroup": 71
},
{
"id": "mp-985439",
"created_at": "2022-09-04T14:46:27.889474Z",
"structure_string": "Ba2 P2 Au2\n1.0\n2.234647 -3.870522 0.000000\n2.234647 3.870522 0.000000\n0.000000 0.000000 9.184022\nBa P Au\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n0.333333 0.666667 0.750000 Au\n0.666667 0.333333 0.250000 Au\n",
"nsites": 6,
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"P",
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"density": 7.635694500694748,
"density_atomic": 0.037766772331002015,
"volume": 158.86981146849863,
"volume_molar": 15.945606119632684,
"formula_full": "Ba2 P2 Au2",
"formula_reduced": "BaPAu",
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"energy": -26.46714105,
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"updated_at": "2021-11-28T01:37:35.552000Z",
"spacegroup": 194
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{
"id": "mp-1216701",
"created_at": "2022-09-04T14:46:24.598919Z",
"structure_string": "U2 Cr2 Ni2\n1.0\n-3.739544 0.004096 -3.455659\n3.739544 -3.455659 0.004096\n-3.739544 -3.455659 0.004096\nU Cr Ni\n2 2 2\ndirect\n0.500000 0.746762 0.753238 U\n0.000000 0.003238 0.996762 U\n0.750000 0.375000 0.875000 Cr\n0.250000 0.375000 0.375000 Cr\n0.250000 0.875000 0.375000 Ni\n0.750000 0.375000 0.375000 Ni\n",
"nsites": 6,
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"elements": [
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"Cr",
"Ni"
],
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"density": 12.967139270052774,
"density_atomic": 0.06718022541376666,
"volume": 89.31199565118565,
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"formula_full": "U2 Cr2 Ni2",
"formula_reduced": "UCrNi",
"formula_anonymous": "ABC",
"energy": -53.2777592,
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"updated_at": "2021-11-28T01:37:36.532000Z",
"spacegroup": 74
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{
"id": "mp-1214775",
"created_at": "2022-09-04T14:46:27.997090Z",
"structure_string": "Au2 Br4\n1.0\n4.653933 0.000000 0.000000\n0.000000 4.653933 0.000000\n0.000000 0.000000 10.824467\nAu Br\n2 4\ndirect\n0.000000 0.000000 0.750000 Au\n0.000000 0.000000 0.250000 Au\n0.000000 0.500000 0.853768 Br\n0.500000 0.000000 0.353768 Br\n0.500000 0.000000 0.646232 Br\n0.000000 0.500000 0.146232 Br\n",
"nsites": 6,
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"density": 5.0538949344254,
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"volume": 234.44813059266104,
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"formula_full": "Au2 Br4",
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"energy": -15.12193924,
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"updated_at": "2021-11-28T01:37:39.710000Z",
"spacegroup": 131
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{
"id": "mp-1072248",
"created_at": "2022-09-04T14:46:28.937315Z",
"structure_string": "Eu2 Si4\n1.0\n-2.140386 2.140386 6.914908\n2.140386 -2.140386 6.914908\n2.140386 2.140386 -6.914908\nEu Si\n2 4\ndirect\n0.750000 0.250000 0.500000 Eu\n0.000000 0.000000 0.000000 Eu\n0.165992 0.665992 0.500000 Si\n0.584008 0.584008 0.000000 Si\n0.334008 0.834008 0.500000 Si\n0.415992 0.415992 0.000000 Si\n",
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"volume": 126.71575075320908,
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"formula_full": "Eu2 Si4",
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"spacegroup": 141
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{
"id": "mp-1216725",
"created_at": "2022-09-04T14:46:28.597370Z",
"structure_string": "U1 Pt2 Au3\n1.0\n-2.724853 2.748098 3.841888\n2.724853 -2.748098 3.841888\n2.724853 2.748098 -3.841888\nU Pt Au\n1 2 3\ndirect\n0.005084 0.005084 0.000000 U\n0.623251 0.374072 0.249179 Pt\n0.124893 0.374072 0.750821 Pt\n0.623601 0.374491 0.750890 Au\n0.623601 0.872712 0.249110 Au\n0.249570 0.749570 0.500000 Au\n",
"nsites": 6,
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"formula_full": "U1 Pt2 Au3",
"formula_reduced": "UPt2Au3",
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"energy": -34.83994798,
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"updated_at": "2021-11-28T01:37:38.912000Z",
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{
"id": "mp-916",
"created_at": "2022-09-04T14:46:29.381323Z",
"structure_string": "Dy2 Pt4\n1.0\n0.000000 3.847326 3.847326\n3.847326 0.000000 3.847326\n3.847326 3.847326 0.000000\nDy Pt\n2 4\ndirect\n0.750000 0.750000 0.750000 Dy\n0.500000 0.500000 0.500000 Dy\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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"density": 16.11522800081892,
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"volume": 113.8956029431359,
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"formula_full": "Dy2 Pt4",
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"formula_anonymous": "AB2",
"energy": -40.10288894,
"energy_per_atom": -6.683814823333333,
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"updated_at": "2021-11-28T01:37:40.753000Z",
"spacegroup": 227
}
]
}