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"structure_string": "La1 Mg14 B1\n1.0\n6.437571 0.000000 0.000000\n-3.218785 5.575099 -0.000000\n-0.000000 0.000000 10.243834\nLa Mg B\n1 14 1\ndirect\n0.166667 0.333333 0.125000 La\n0.181589 0.840794 0.125000 Mg\n0.158652 0.829325 0.625000 Mg\n0.659206 0.318411 0.125000 Mg\n0.670675 0.341348 0.625000 Mg\n0.659206 0.840794 0.125000 Mg\n0.670675 0.829325 0.625000 Mg\n0.328986 0.171014 0.394739 Mg\n0.328986 0.171014 0.855261 Mg\n0.328986 0.657973 0.394739 Mg\n0.328986 0.657973 0.855261 Mg\n0.842027 0.171014 0.394739 Mg\n0.842027 0.171014 0.855261 Mg\n0.833333 0.666667 0.364341 Mg\n0.833333 0.666667 0.885659 Mg\n0.166667 0.333333 0.625000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"B"
],
"chemical_system": "B-La-Mg",
"density": 2.2130745180274443,
"density_atomic": 0.04351939355235211,
"volume": 367.6521820266781,
"volume_molar": 13.837832443036234,
"formula_full": "La1 Mg14 B1",
"formula_reduced": "LaMg14B",
"formula_anonymous": "ABC14",
"energy": -30.76510758,
"energy_per_atom": -1.92281922375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.76510758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.357000Z",
"spacegroup": 187
},
{
"id": "mp-1197972",
"created_at": "2022-09-04T14:43:35.326687Z",
"structure_string": "Er12 Ga20\n1.0\n6.076359 0.000000 0.000000\n0.000000 9.645718 0.000000\n0.000000 0.000000 11.329556\nEr Ga\n12 20\ndirect\n0.848306 0.750000 0.073290 Er\n0.651694 0.750000 0.573290 Er\n0.151694 0.250000 0.926710 Er\n0.348306 0.250000 0.426710 Er\n0.889544 0.509670 0.352258 Er\n0.610456 0.990330 0.852258 Er\n0.110456 0.009670 0.647742 Er\n0.389544 0.490330 0.147742 Er\n0.110456 0.490330 0.647742 Er\n0.389544 0.009670 0.147742 Er\n0.889544 0.990330 0.352258 Er\n0.610456 0.509670 0.852258 Er\n0.874308 0.052331 0.090897 Ga\n0.625692 0.447669 0.590897 Ga\n0.125692 0.552331 0.909103 Ga\n0.374308 0.947669 0.409103 Ga\n0.125692 0.947669 0.909103 Ga\n0.374308 0.552331 0.409103 Ga\n0.874308 0.447669 0.090897 Ga\n0.625692 0.052331 0.590897 Ga\n0.175426 0.750000 0.251527 Ga\n0.324574 0.750000 0.751527 Ga\n0.824574 0.250000 0.748473 Ga\n0.675426 0.250000 0.248473 Ga\n0.371879 0.750000 0.005500 Ga\n0.128121 0.750000 0.505500 Ga\n0.628121 0.250000 0.994500 Ga\n0.871879 0.250000 0.494500 Ga\n0.604047 0.750000 0.298784 Ga\n0.895953 0.750000 0.798784 Ga\n0.395953 0.250000 0.701216 Ga\n0.104047 0.250000 0.201216 Ga\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Er-Ga",
"density": 8.50623504113038,
"density_atomic": 0.04819024146326312,
"volume": 664.0348549486844,
"volume_molar": 12.496598018897375,
"formula_full": "Er12 Ga20",
"formula_reduced": "Er3Ga5",
"formula_anonymous": "A3B5",
"energy": -135.8491747,
"energy_per_atom": -4.245286709375,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -135.8491747,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0015228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.939000Z",
"spacegroup": 62
},
{
"id": "mp-1105477",
"created_at": "2022-09-04T14:43:41.776024Z",
"structure_string": "La1 Mn3 V4 O12\n1.0\n3.854483 3.854483 3.854483\n3.854483 -3.854483 -3.854483\n-3.854483 3.854483 -3.854483\nLa Mn V O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.749198 0.498396 0.749198 O\n0.250802 0.501604 0.250802 O\n0.250802 0.000000 0.749198 O\n0.749198 0.000000 0.250802 O\n0.000000 0.250802 0.749198 O\n0.000000 0.749198 0.250802 O\n0.501604 0.250802 0.250802 O\n0.498396 0.749198 0.749198 O\n0.250802 0.250802 0.501604 O\n0.749198 0.749198 0.498396 O\n0.250802 0.749198 0.000000 O\n0.749198 0.250802 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"V",
"O"
],
"chemical_system": "La-Mn-O-V",
"density": 5.070666099732257,
"density_atomic": 0.08731153039699785,
"volume": 229.06482006513642,
"volume_molar": 6.897302947981618,
"formula_full": "La1 Mn3 V4 O12",
"formula_reduced": "LaMn3V4O12",
"formula_anonymous": "AB3C4D12",
"energy": -174.00711994,
"energy_per_atom": -8.700355996999999,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -153.95911994,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 20.021906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.167000Z",
"spacegroup": 229
}
]
}