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{
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{
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{
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{
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"structure_string": "Ga1 Ni3 As1\n1.0\n-1.977169 -3.424382 0.000000\n-1.977169 3.424382 0.000000\n0.000000 0.000000 -4.881622\nGa Ni As\n1 3 1\ndirect\n0.333335 0.666665 0.750000 Ga\n0.000001 0.999999 0.494753 Ni\n0.000001 0.999999 0.005247 Ni\n0.666678 0.333322 0.750000 Ni\n0.666686 0.333314 0.250000 As\n",
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{
"id": "mp-1209922",
"created_at": "2022-09-04T14:39:32.570010Z",
"structure_string": "Nb2 N2 Cl12\n1.0\n3.247046 6.202993 0.000000\n-3.247046 6.202993 0.000000\n0.000000 2.683347 12.228564\nNb N Cl\n2 2 12\ndirect\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.000000 Nb\n0.880815 0.119185 0.750000 N\n0.119185 0.880815 0.250000 N\n0.464919 0.699565 0.603002 Cl\n0.535081 0.300435 0.396998 Cl\n0.300435 0.535081 0.896998 Cl\n0.699565 0.464919 0.103002 Cl\n0.370174 0.200347 0.659016 Cl\n0.629826 0.799653 0.340984 Cl\n0.799653 0.629826 0.840984 Cl\n0.200347 0.370174 0.159016 Cl\n0.794424 0.894899 0.041020 Cl\n0.205576 0.105101 0.958980 Cl\n0.105101 0.205576 0.458980 Cl\n0.894899 0.794424 0.541020 Cl\n",
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{
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"structure_string": "Li1 Co7 O8\n1.0\n0.000000 4.251021 4.251021\n4.251021 0.000000 4.251021\n4.251021 4.251021 0.000000\nLi Co O\n1 7 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.750000 0.750000 0.750000 O\n0.247504 0.752496 0.752496 O\n0.752496 0.752496 0.247504 O\n0.752496 0.247504 0.752496 O\n0.247504 0.752496 0.247504 O\n0.752496 0.247504 0.247504 O\n0.247504 0.247504 0.752496 O\n0.250000 0.250000 0.250000 O\n",
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{
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{
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{
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{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.225000Z",
"spacegroup": 39
},
{
"id": "mp-1025246",
"created_at": "2022-09-04T14:39:32.528066Z",
"structure_string": "Er2 B4 C1\n1.0\n-1.629533 3.279881 3.710646\n1.629533 -3.279881 3.710646\n1.629533 3.279881 -3.710646\nEr B C\n2 4 1\ndirect\n0.233752 0.733752 0.500000 Er\n0.766248 0.266248 0.500000 Er\n0.634366 0.500000 0.134366 B\n0.365634 0.500000 0.865634 B\n0.228224 0.000000 0.228224 B\n0.771776 0.000000 0.771776 B\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Er",
"B",
"C"
],
"chemical_system": "B-C-Er",
"density": 8.158865102690264,
"density_atomic": 0.08824036130560854,
"volume": 79.3287776299606,
"volume_molar": 6.824700931519455,
"formula_full": "Er2 B4 C1",
"formula_reduced": "Er2B4C",
"formula_anonymous": "AB2C4",
"energy": -49.20500635,
"energy_per_atom": -7.029286621428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.20500635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.061000Z",
"spacegroup": 71
}
]
}