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{
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{
"id": "mp-1038829",
"created_at": "2022-09-04T14:41:59.490194Z",
"structure_string": "Mg1 Cd1\n1.0\n1.613275 -2.794273 0.000000\n1.613275 2.794273 0.000000\n0.000000 0.000000 4.886352\nMg Cd\n1 1\ndirect\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.000000 Cd\n",
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{
"id": "mp-1038828",
"created_at": "2022-09-04T14:48:22.799981Z",
"structure_string": "Ca2 Zn2\n1.0\n3.672818 0.000000 0.000000\n0.000000 5.226259 0.000000\n0.000000 0.000000 5.239220\nCa Zn\n2 2\ndirect\n0.000000 0.750000 0.245024 Ca\n0.000000 0.250000 0.754976 Ca\n0.500000 0.250000 0.261463 Zn\n0.500000 0.750000 0.738537 Zn\n",
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"spacegroup": 51
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{
"id": "mp-1038818",
"created_at": "2022-09-04T14:47:26.134284Z",
"structure_string": "Mg1 Al1\n1.0\n0.000000 3.215910 3.215910\n3.215910 0.000000 3.215910\n3.215910 3.215910 0.000000\nMg Al\n1 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Al\n",
"nsites": 2,
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"elements": [
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"density": 1.2802973078784958,
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"volume_molar": 20.029151926930286,
"formula_full": "Mg1 Al1",
"formula_reduced": "MgAl",
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"energy_above_hull": null,
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"total_magnetization": 0.0065327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.136000Z",
"spacegroup": 216
},
{
"id": "mp-1038816",
"created_at": "2022-09-04T14:45:34.539285Z",
"structure_string": "Ce2 Mg2\n1.0\n1.698810 5.589213 0.000000\n-1.698810 5.589213 0.000000\n0.000000 2.304337 5.486331\nCe Mg\n2 2\ndirect\n0.143441 0.143441 0.554048 Ce\n0.856559 0.856559 0.445952 Ce\n0.372756 0.372756 0.939801 Mg\n0.627244 0.627244 0.060199 Mg\n",
"nsites": 4,
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"elements": [
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"Mg"
],
"chemical_system": "Ce-Mg",
"density": 5.241177978265047,
"density_atomic": 0.0383930416969023,
"volume": 104.18554569284713,
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"formula_full": "Ce2 Mg2",
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"formula_anonymous": "AB",
"energy": -15.03599451,
"energy_per_atom": -3.7589986275,
"energy_above_hull": null,
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"energy_uncorrected": -15.03599451,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.6649582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.325000Z",
"spacegroup": 12
},
{
"id": "mp-1038814",
"created_at": "2022-09-04T14:39:39.318022Z",
"structure_string": "Mg1 Cd1\n1.0\n3.505626 0.000000 0.000000\n0.000000 3.505626 0.000000\n0.000000 0.000000 3.505626\nMg Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Cd-Mg",
"density": 5.269527765443745,
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"volume": 43.08208802277145,
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"formula_full": "Mg1 Cd1",
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"total_magnetization": 0.0002694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.306000Z",
"spacegroup": 221
},
{
"id": "mp-10388",
"created_at": "2022-09-04T14:42:25.253551Z",
"structure_string": "Nb5 P4 Pd4\n1.0\n-5.228325 5.228325 1.822528\n5.228325 -5.228325 1.822528\n5.228325 5.228325 -1.822528\nNb P Pd\n5 4 4\ndirect\n0.687352 0.622666 0.310018 Nb\n0.312648 0.377334 0.689982 Nb\n0.000000 0.000000 0.000000 Nb\n0.622666 0.312648 0.935314 Nb\n0.377334 0.687352 0.064686 Nb\n0.757000 0.059094 0.816094 P\n0.243000 0.940906 0.183906 P\n0.940906 0.757000 0.697905 P\n0.059094 0.243000 0.302095 P\n0.884344 0.404429 0.288773 Pd\n0.595571 0.884344 0.479914 Pd\n0.115656 0.595571 0.711227 Pd\n0.404429 0.115656 0.520086 Pd\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"P",
"Pd"
],
"chemical_system": "Nb-P-Pd",
"density": 8.450326764326695,
"density_atomic": 0.06523550062341545,
"volume": 199.27799857082445,
"volume_molar": 9.231385828958336,
"formula_full": "Nb5 P4 Pd4",
"formula_reduced": "Nb5(PPd)4",
"formula_anonymous": "A4B4C5",
"energy": -102.5548467,
"energy_per_atom": -7.8888343615384615,
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"energy_uncorrected": -102.5548467,
"band_gap": 0.0,
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"total_magnetization": 0.0042081,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.864000Z",
"spacegroup": 87
},
{
"id": "mp-1038799",
"created_at": "2022-09-04T14:41:30.640413Z",
"structure_string": "Mg6 Bi6\n1.0\n5.395907 0.000000 0.000000\n0.000000 10.320554 0.000000\n0.000000 0.000000 6.068876\nMg Bi\n6 6\ndirect\n0.000000 0.691649 0.323775 Mg\n0.000000 0.308351 0.323775 Mg\n0.500000 0.000000 0.011097 Mg\n-0.000000 0.191649 0.823775 Mg\n0.000000 0.808351 0.823775 Mg\n0.500000 0.500000 0.511097 Mg\n0.000000 0.000000 0.213856 Bi\n0.500000 0.842728 0.563748 Bi\n0.500000 0.157272 0.563748 Bi\n0.000000 0.500000 0.713856 Bi\n0.500000 0.342728 0.063748 Bi\n0.500000 0.657272 0.063748 Bi\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg",
"density": 6.877208274643414,
"density_atomic": 0.035506307964451866,
"volume": 337.96811575042204,
"volume_molar": 16.96076304534179,
"formula_full": "Mg6 Bi6",
"formula_reduced": "MgBi",
"formula_anonymous": "AB",
"energy": -33.79565796,
"energy_per_atom": -2.81630483,
"energy_above_hull": null,
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"is_gap_direct": true,
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"updated_at": "2021-11-28T01:35:23.304000Z",
"spacegroup": 38
},
{
"id": "mp-1038797",
"created_at": "2022-09-04T14:46:18.547820Z",
"structure_string": "Mg2 Cd4\n1.0\n1.649635 5.637006 0.000000\n-1.649635 5.637006 0.000000\n0.000000 1.524431 7.207220\nMg Cd\n2 4\ndirect\n0.614778 0.614778 0.272373 Mg\n0.941891 0.941891 0.614408 Mg\n0.000427 0.000427 0.002119 Cd\n0.335491 0.335491 0.338152 Cd\n0.663510 0.663510 0.660601 Cd\n0.277236 0.277236 0.945680 Cd\n",
"nsites": 6,
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"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 6.172566211285006,
"density_atomic": 0.044762786756502596,
"volume": 134.0399120510162,
"volume_molar": 13.45345363048733,
"formula_full": "Mg2 Cd4",
"formula_reduced": "MgCd2",
"formula_anonymous": "AB2",
"energy": -7.1446477,
"energy_per_atom": -1.1907746166666666,
"energy_above_hull": null,
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"total_magnetization": 1.99e-05,
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"updated_at": "2021-11-28T01:37:30.888000Z",
"spacegroup": 8
},
{
"id": "mp-1038792",
"created_at": "2022-09-04T14:47:46.583593Z",
"structure_string": "Mg2 Bi4\n1.0\n1.716153 -8.963451 0.000000\n1.716153 8.963451 0.000000\n0.000000 0.000000 5.679300\nMg Bi\n2 4\ndirect\n0.217599 0.782401 0.250000 Mg\n0.782401 0.217599 0.750000 Mg\n0.558844 0.441156 0.250000 Bi\n0.865829 0.134171 0.250000 Bi\n0.134171 0.865829 0.750000 Bi\n0.441156 0.558844 0.750000 Bi\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Bi"
],
"chemical_system": "Bi-Mg",
"density": 8.40632916918414,
"density_atomic": 0.03433959683241301,
"volume": 174.72540604602045,
"volume_molar": 17.5370164926215,
"formula_full": "Mg2 Bi4",
"formula_reduced": "MgBi2",
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"energy": -18.74121678,
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"updated_at": "2021-11-28T01:38:20.066000Z",
"spacegroup": 63
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{
"id": "mp-1038790",
"created_at": "2022-09-04T14:41:57.965092Z",
"structure_string": "Ce3 Mg1\n1.0\n-2.375920 2.375920 4.861224\n2.375920 -2.375920 4.861224\n2.375920 2.375920 -4.861224\nCe Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Ce\n0.250000 0.750000 0.500000 Ce\n0.750000 0.250000 0.500000 Ce\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
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"elements": [
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"density": 6.7266847213225205,
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"volume": 109.76635715367996,
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"formula_full": "Ce3 Mg1",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:35:35.147000Z",
"spacegroup": 139
},
{
"id": "mp-1038789",
"created_at": "2022-09-04T14:39:12.084179Z",
"structure_string": "Mg4 Bi2\n1.0\n1.794857 -7.873700 0.000000\n1.794857 7.873700 0.000000\n0.000000 0.000000 5.595164\nMg Bi\n4 2\ndirect\n0.609112 0.390888 0.250000 Mg\n0.947294 0.052706 0.250000 Mg\n0.052706 0.947294 0.750000 Mg\n0.390888 0.609112 0.750000 Mg\n0.282908 0.717092 0.250000 Bi\n0.717092 0.282908 0.750000 Bi\n",
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"density": 5.409501351884744,
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"volume": 158.14356797677496,
"volume_molar": 15.872713777412788,
"formula_full": "Mg4 Bi2",
"formula_reduced": "Mg2Bi",
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"energy": -14.332586420000002,
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"updated_at": "2021-11-28T01:34:36.930000Z",
"spacegroup": 63
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{
"id": "mp-1038788",
"created_at": "2022-09-04T14:46:53.875009Z",
"structure_string": "Ce2 Mg2\n1.0\n3.102453 0.000000 0.000000\n0.000000 5.134224 0.000000\n0.000000 0.000000 6.262851\nCe Mg\n2 2\ndirect\n0.500000 0.000000 0.561358 Ce\n0.000000 0.500000 0.438642 Ce\n0.000000 0.000000 0.079338 Mg\n0.500000 0.500000 0.920662 Mg\n",
"nsites": 4,
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"density": 5.473741394381752,
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"volume": 99.75900364956007,
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"formula_full": "Ce2 Mg2",
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"energy": -14.98183826,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.518000Z",
"spacegroup": 59
}
]
}