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{
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"created_at": "2022-09-04T14:39:34.844116Z",
"structure_string": "Yb1 Mn1 Cu1 P2\n1.0\n1.948349 -3.374639 0.000000\n1.948349 3.374639 0.000000\n0.000000 0.000000 6.527181\nYb Mn Cu P\n1 1 1 2\ndirect\n0.333333 0.666667 0.989963 Yb\n0.000000 0.000000 0.377733 Mn\n0.666667 0.333333 0.633421 Cu\n0.666667 0.333333 0.274528 P\n0.000000 0.000000 0.724354 P\n",
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"nelements": 4,
"elements": [
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"P"
],
"chemical_system": "Cu-Mn-P-Yb",
"density": 6.838389904157568,
"density_atomic": 0.05825326589255515,
"volume": 85.8320975380542,
"volume_molar": 10.337859462004237,
"formula_full": "Yb1 Mn1 Cu1 P2",
"formula_reduced": "YbMnCuP2",
"formula_anonymous": "ABCD2",
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"updated_at": "2021-11-28T01:34:23.951000Z",
"spacegroup": 156
},
{
"id": "mp-631464",
"created_at": "2022-09-04T14:39:24.602748Z",
"structure_string": "K1 Be1 Pt1\n1.0\n0.000000 3.258577 3.258577\n3.258577 0.000000 3.258577\n3.258577 3.258577 0.000000\nK Be Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Be\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 3,
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"elements": [
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"Be",
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],
"chemical_system": "Be-K-Pt",
"density": 5.8356448726356875,
"density_atomic": 0.043351816091611504,
"volume": 69.20125315304828,
"volume_molar": 13.89132290853502,
"formula_full": "K1 Be1 Pt1",
"formula_reduced": "KBePt",
"formula_anonymous": "ABC",
"energy": -8.69848426,
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"energy_uncorrected": -8.69848426,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0033007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.952000Z",
"spacegroup": 216
},
{
"id": "mp-1038704",
"created_at": "2022-09-04T14:39:18.138824Z",
"structure_string": "Sr1 Mg30 Cd1 O32\n1.0\n8.637331 0.000000 0.000000\n0.000000 8.637331 0.000000\n0.000000 0.000000 8.662955\nSr Mg Cd O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.257730 0.252977 Mg\n0.000000 0.257730 0.747023 Mg\n0.000000 0.742270 0.252977 Mg\n0.000000 0.742270 0.747023 Mg\n0.500000 0.250681 0.250435 Mg\n0.500000 0.250681 0.749565 Mg\n0.500000 0.749319 0.250435 Mg\n0.500000 0.749319 0.749565 Mg\n0.257730 0.000000 0.252977 Mg\n0.257730 0.000000 0.747023 Mg\n0.250681 0.500000 0.250435 Mg\n0.250681 0.500000 0.749565 Mg\n0.742270 0.000000 0.252977 Mg\n0.742270 0.000000 0.747023 Mg\n0.749319 0.500000 0.250435 Mg\n0.749319 0.500000 0.749565 Mg\n0.255038 0.255038 0.000000 Mg\n0.252399 0.252399 0.500000 Mg\n0.255038 0.744962 0.000000 Mg\n0.252399 0.747602 0.500000 Mg\n0.744962 0.255038 0.000000 Mg\n0.747602 0.252399 0.500000 Mg\n0.744962 0.744962 0.000000 Mg\n0.747602 0.747602 0.500000 Mg\n0.000000 0.000000 0.500000 Cd\n0.270807 0.000000 0.000000 O\n0.267629 0.000000 0.500000 O\n0.254009 0.500000 0.000000 O\n0.252928 0.500000 0.500000 O\n0.729193 0.000000 0.000000 O\n0.732371 0.000000 0.500000 O\n0.745991 0.500000 0.000000 O\n0.747072 0.500000 0.500000 O\n0.249343 0.249343 0.249953 O\n0.249343 0.249343 0.750047 O\n0.249343 0.750657 0.249953 O\n0.249343 0.750657 0.750047 O\n0.750657 0.249343 0.249953 O\n0.750657 0.249343 0.750047 O\n0.750657 0.750657 0.249953 O\n0.750657 0.750657 0.750047 O\n0.000000 0.000000 0.257960 O\n0.000000 0.000000 0.742040 O\n0.000000 0.500000 0.251273 O\n0.000000 0.500000 0.748727 O\n0.500000 0.000000 0.251273 O\n0.500000 0.000000 0.748727 O\n0.500000 0.500000 0.250161 O\n0.500000 0.500000 0.749839 O\n0.000000 0.270807 0.000000 O\n0.000000 0.267629 0.500000 O\n0.000000 0.729193 0.000000 O\n0.000000 0.732371 0.500000 O\n0.500000 0.254009 0.000000 O\n0.500000 0.252928 0.500000 O\n0.500000 0.745991 0.000000 O\n0.500000 0.747072 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Mg",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-O-Sr",
"density": 3.7028545674147817,
"density_atomic": 0.09902726614701808,
"volume": 646.2866490223428,
"volume_molar": 6.0812955808144755,
"formula_full": "Sr1 Mg30 Cd1 O32",
"formula_reduced": "SrMg30CdO32",
"formula_anonymous": "ABC30D32",
"energy": -397.49645161,
"energy_per_atom": -6.21088205640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.51245161,
"band_gap": 3.2915,
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"total_magnetization": 0.0004849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.953000Z",
"spacegroup": 123
}
]
}