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{
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{
"id": "mp-761167",
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"structure_string": "Li8 Co3 Ni1 O8\n1.0\n-5.330168 0.000000 0.000000\n-0.000129 -5.378797 0.000000\n-0.020855 -0.018059 7.020339\nLi Co Ni O\n8 3 1 8\ndirect\n0.810244 0.032673 0.593861 Li\n0.652359 0.283333 0.257597 Li\n0.149767 0.216256 0.751743 Li\n0.313829 0.466687 0.091785 Li\n0.815507 0.551043 0.905423 Li\n0.657994 0.781007 0.241284 Li\n0.155773 0.722319 0.741886 Li\n0.318073 0.948546 0.405619 Li\n0.052998 0.051273 0.112592 Co\n0.550191 0.449640 0.612155 Co\n0.051030 0.546542 0.388486 Co\n0.548599 0.958832 0.890870 Ni\n0.433157 0.056882 0.143884 O\n0.450323 0.088707 0.634009 O\n0.950196 0.410590 0.136396 O\n0.931055 0.442841 0.639428 O\n0.431632 0.560000 0.360435 O\n0.452337 0.595892 0.860179 O\n0.952406 0.907148 0.363224 O\n0.928710 0.939514 0.863310 O\n",
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{
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"formula_full": "Ta2 Cr6 Cu4 S16",
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{
"id": "mp-1223793",
"created_at": "2022-09-04T14:41:33.956609Z",
"structure_string": "In2 As1 Se1\n1.0\n4.553288 0.000000 0.000000\n0.000000 4.553288 0.000000\n0.000000 0.000000 6.319261\nIn As Se\n2 1 1\ndirect\n0.500000 0.000000 0.759459 In\n0.000000 0.500000 0.240541 In\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.500000 Se\n",
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{
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"created_at": "2022-09-04T14:41:33.974136Z",
"structure_string": "Al1 Zn1 Cu2\n1.0\n0.000000 2.963173 2.963173\n2.963173 0.000000 2.963173\n2.963173 2.963173 0.000000\nAl Zn Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\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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"density_atomic": 0.10383587052361105,
"volume": 57.78349976500337,
"volume_molar": 5.799672819837953,
"formula_full": "Li2 O4",
"formula_reduced": "LiO2",
"formula_anonymous": "AB2",
"energy": -29.86710803,
"energy_per_atom": -4.977851338333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.22310803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.656000Z",
"spacegroup": 58
},
{
"id": "mp-1021669",
"created_at": "2022-09-04T14:41:33.966781Z",
"structure_string": "Ba2 Cu1 C1 N2 O2\n1.0\n3.952398 0.000000 0.000000\n0.000000 3.952398 0.000000\n0.000000 0.000000 8.593657\nBa Cu C N O\n2 1 1 2 2\ndirect\n0.500000 0.500000 0.722947 Ba\n0.500000 0.500000 0.277053 Ba\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.855210 N\n0.000000 0.000000 0.144790 N\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 8,
"nelements": 5,
"elements": [
"Ba",
"Cu",
"C",
"N",
"O"
],
"chemical_system": "Ba-C-Cu-N-O",
"density": 5.074224064024587,
"density_atomic": 0.059592366144153135,
"volume": 134.245382716439,
"volume_molar": 10.105557388730837,
"formula_full": "Ba2 Cu1 C1 N2 O2",
"formula_reduced": "Ba2CuC(NO)2",
"formula_anonymous": "ABC2D2E2",
"energy": -55.51716375,
"energy_per_atom": -6.93964546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -53.42116375,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.438000Z",
"spacegroup": 123
}
]
}