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{
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{
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{
"id": "mp-1222940",
"created_at": "2022-09-04T14:39:26.001514Z",
"structure_string": "La1 Nb2 Cu1 Cl1 O7\n1.0\n3.943351 0.000000 0.000000\n0.000000 3.955978 0.000000\n0.000000 0.000000 11.821733\nLa Nb Cu Cl O\n1 2 1 1 7\ndirect\n0.999378 0.000000 0.000000 La\n0.495951 0.500000 0.190194 Nb\n0.495951 0.500000 0.809806 Nb\n0.546932 0.500000 0.500000 Cu\n0.863234 0.000000 0.500000 Cl\n0.998362 0.500000 0.153262 O\n0.500244 0.000000 0.153157 O\n0.998362 0.500000 0.846738 O\n0.500244 0.000000 0.846843 O\n0.498483 0.500000 0.000000 O\n0.483429 0.500000 0.343703 O\n0.483429 0.500000 0.656297 O\n",
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{
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"structure_string": "Mn10 O5 F15\n1.0\n3.351601 -3.552170 0.000000\n3.351601 3.552170 0.000000\n0.000000 0.000000 15.913308\nMn O F\n10 5 15\ndirect\n0.014645 0.014645 0.399336 Mn\n0.023384 0.023384 0.199330 Mn\n0.964113 0.964113 0.000000 Mn\n0.014645 0.014645 0.600664 Mn\n0.023384 0.023384 0.800670 Mn\n0.480215 0.480215 0.500000 Mn\n0.494829 0.494829 0.099835 Mn\n0.488223 0.488223 0.299637 Mn\n0.494829 0.494829 0.900165 Mn\n0.488223 0.488223 0.700363 Mn\n0.320165 0.320165 0.197925 O\n0.306696 0.306696 0.397706 O\n0.306696 0.306696 0.602294 O\n0.320165 0.320165 0.802075 O\n0.665351 0.665351 0.000000 O\n0.793059 0.196650 0.899791 F\n0.793059 0.196650 0.100209 F\n0.810920 0.200419 0.300299 F\n0.808103 0.195185 0.500000 F\n0.810920 0.200419 0.699701 F\n0.280023 0.280023 0.000000 F\n0.705738 0.705738 0.204124 F\n0.698775 0.698775 0.399489 F\n0.698775 0.698775 0.600511 F\n0.705738 0.705738 0.795876 F\n0.196650 0.793059 0.100209 F\n0.200419 0.810920 0.300299 F\n0.195185 0.808103 0.500000 F\n0.196650 0.793059 0.899791 F\n0.200419 0.810920 0.699701 F\n",
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{
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"structure_string": "Tm4 Ni2 As4\n1.0\n2.043323 -3.539140 0.000000\n2.043323 3.539140 0.000000\n0.000000 0.000000 13.806781\nTm Ni As\n4 2 4\ndirect\n0.333333 0.666667 0.880492 Tm\n0.666667 0.333333 0.380492 Tm\n0.666667 0.333333 0.115694 Tm\n0.333333 0.666667 0.615694 Tm\n0.000000 0.000000 0.734655 Ni\n0.000000 0.000000 0.234655 Ni\n0.000000 0.000000 0.500185 As\n0.000000 0.000000 0.000185 As\n0.666667 0.333333 0.752643 As\n0.333333 0.666667 0.252643 As\n",
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{
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"structure_string": "Cs2 Tm1 Cl4\n1.0\n-2.660311 2.660311 8.713719\n2.660311 -2.660311 8.713719\n2.660311 2.660311 -8.713719\nCs Tm Cl\n2 1 4\ndirect\n0.642586 0.642586 0.000000 Cs\n0.357414 0.357414 0.000000 Cs\n0.000000 0.000000 0.000000 Tm\n0.845522 0.845522 0.000000 Cl\n0.154478 0.154478 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n",
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{
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{
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"id": "mp-1008805",
"created_at": "2022-09-04T14:39:26.582892Z",
"structure_string": "Re1 C2\n1.0\n1.439956 -2.494076 0.000000\n1.439956 2.494076 0.000000\n0.000000 0.000000 4.063497\nRe C\n1 2\ndirect\n0.666667 0.333333 0.500000 Re\n0.000000 0.000000 0.829262 C\n0.000000 0.000000 0.170738 C\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Re",
"C"
],
"chemical_system": "C-Re",
"density": 11.960563422508114,
"density_atomic": 0.102785631994739,
"volume": 29.18695873907311,
"volume_molar": 5.858932462767012,
"formula_full": "Re1 C2",
"formula_reduced": "ReC2",
"formula_anonymous": "AB2",
"energy": -29.505831290000003,
"energy_per_atom": -9.835277096666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.505831290000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.597000Z",
"spacegroup": 187
}
]
}