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{
"id": "mp-1120816",
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{
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{
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"structure_string": "La2 Ga7 Co1\n1.0\n4.290217 0.000000 0.000000\n0.000000 4.290217 0.000000\n0.000000 0.000000 10.670227\nLa Ga Co\n2 7 1\ndirect\n0.500000 0.000000 0.756812 La\n0.000000 0.500000 0.243188 La\n0.000000 0.500000 0.879910 Ga\n0.500000 0.000000 0.359109 Ga\n0.500000 0.000000 0.120090 Ga\n0.000000 0.500000 0.640891 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Co\n",
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},
{
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"created_at": "2022-09-04T14:46:23.123255Z",
"structure_string": "Rb2 Nd2 Te8\n1.0\n6.967959 0.000000 0.000000\n0.000000 6.967959 0.000000\n0.000000 0.000000 9.328639\nRb Nd Te\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.500000 Nd\n0.356201 0.856201 0.295013 Te\n0.143799 0.356201 0.295013 Te\n0.856201 0.643799 0.295013 Te\n0.356201 0.143799 0.704987 Te\n0.643799 0.856201 0.704987 Te\n0.643799 0.143799 0.295013 Te\n0.856201 0.356201 0.704987 Te\n0.143799 0.643799 0.704987 Te\n",
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{
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"structure_string": "Ga2 Ag2 S4\n1.0\n-2.893336 2.893336 5.306325\n2.893336 -2.893336 5.306325\n2.893336 2.893336 -5.306325\nGa Ag S\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.587512 0.625000 0.462512 S\n0.375000 0.837512 0.962512 S\n0.162488 0.125000 0.537488 S\n0.875000 0.412488 0.037488 S\n",
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{
"id": "mp-12549",
"created_at": "2022-09-04T14:41:58.384345Z",
"structure_string": "Ba1 Al9 Ni2\n1.0\n3.981320 -6.895848 0.000000\n3.981320 6.895848 0.000000\n0.000000 0.000000 3.969939\nBa Al Ni\n1 9 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.213617 0.427234 0.500000 Al\n0.786383 0.213617 0.500000 Al\n0.427234 0.213617 0.500000 Al\n0.572766 0.786383 0.500000 Al\n0.213617 0.786383 0.500000 Al\n0.786383 0.572766 0.500000 Al\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n",
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{
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{
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{
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{
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{
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"volume": 614.9364288614869,
"volume_molar": 11.572605415798753,
"formula_full": "Ge12 Rh8 Se12",
"formula_reduced": "Ge3Rh2Se3",
"formula_anonymous": "A2B3C3",
"energy": -137.37924002999998,
"energy_per_atom": -4.293101250937499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.71524003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0195278,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.841000Z",
"spacegroup": 2
},
{
"id": "mp-1186268",
"created_at": "2022-09-04T14:45:26.283623Z",
"structure_string": "Nd6 Cl2\n1.0\n7.284516 0.000000 0.000000\n-3.642258 6.308577 0.000000\n0.000000 0.000000 5.224766\nNd Cl\n6 2\ndirect\n0.172404 0.344808 0.250002 Nd\n0.655192 0.827597 0.250002 Nd\n0.172404 0.827597 0.250002 Nd\n0.827595 0.655191 0.750000 Nd\n0.344808 0.172404 0.750000 Nd\n0.827597 0.172404 0.750000 Nd\n0.333334 0.666668 0.750000 Cl\n0.666666 0.333333 0.250002 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Nd",
"Cl"
],
"chemical_system": "Cl-Nd",
"density": 6.47577973528524,
"density_atomic": 0.03331892896530613,
"volume": 240.10375628610774,
"volume_molar": 18.074232716995947,
"formula_full": "Nd6 Cl2",
"formula_reduced": "Nd3Cl",
"formula_anonymous": "AB3",
"energy": -34.34377406,
"energy_per_atom": -4.2929717575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.11577406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.861000Z",
"spacegroup": 194
}
]
}