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{
"id": "mp-1204351",
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{
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{
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"structure_string": "La1 Nd1 Al4\n1.0\n0.000000 4.050142 4.050142\n4.050142 0.000000 4.050142\n4.050142 4.050142 0.000000\nLa Nd Al\n1 1 4\ndirect\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Nd\n0.624912 0.624912 0.125264 Al\n0.624912 0.125264 0.624912 Al\n0.125264 0.624912 0.624912 Al\n0.624912 0.624912 0.624912 Al\n",
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{
"id": "mp-555359",
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"structure_string": "K2 Mn2 F6\n1.0\n-2.995135 2.995135 4.288394\n2.995135 -2.995135 4.288394\n2.995135 2.995135 -4.288394\nK Mn F\n2 2 6\ndirect\n0.250000 0.750000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.000000 F\n0.250000 0.250000 0.000000 F\n0.285748 0.785748 0.071497 F\n0.785748 0.714252 0.500000 F\n0.714252 0.214252 0.928503 F\n0.214252 0.285748 0.500000 F\n",
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"formula_full": "K2 Mn2 F6",
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{
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"structure_string": "Zr3 Al3 Ni3\n1.0\n3.453724 -5.982025 0.000000\n3.453724 5.982025 0.000000\n0.000000 0.000000 3.508530\nZr Al Ni\n3 3 3\ndirect\n0.000000 0.407035 0.500000 Zr\n0.592965 0.592965 0.500000 Zr\n0.407035 0.000000 0.500000 Zr\n0.000000 0.750540 0.000000 Al\n0.249460 0.249460 0.000000 Al\n0.750540 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n",
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"volume": 144.97430726978737,
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"formula_full": "Zr3 Al3 Ni3",
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{
"id": "mp-1232849",
"created_at": "2022-09-04T14:43:42.352807Z",
"structure_string": "Ba2 Mn4 As4\n1.0\n4.119937 -0.000122 0.001000\n2.061509 2.090602 6.692044\n0.000245 -8.241206 -0.037352\nBa Mn As\n2 4 4\ndirect\n0.999984 0.000021 0.499982 Ba\n0.999988 0.000021 0.999974 Ba\n0.748781 0.502737 0.367038 Mn\n0.251181 0.497310 0.632961 Mn\n0.748742 0.502801 0.867206 Mn\n0.251259 0.497207 0.132852 Mn\n0.641344 0.716101 0.676618 As\n0.641363 0.716151 0.176715 As\n0.358662 0.283880 0.323364 As\n0.358696 0.283772 0.823291 As\n",
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"formula_full": "Ba2 Mn4 As4",
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{
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"structure_string": "Nb10 Si6 N2\n1.0\n3.765308 -6.521704 0.000000\n3.765308 6.521704 0.000000\n0.000000 0.000000 5.431312\nNb Si N\n10 6 2\ndirect\n0.233530 0.000000 0.250000 Nb\n0.766470 0.000000 0.750000 Nb\n0.000000 0.233530 0.250000 Nb\n0.000000 0.766470 0.750000 Nb\n0.766470 0.766470 0.250000 Nb\n0.233530 0.233530 0.750000 Nb\n0.333333 0.666667 0.000000 Nb\n0.666667 0.333333 0.000000 Nb\n0.666667 0.333333 0.500000 Nb\n0.333333 0.666667 0.500000 Nb\n0.594784 0.000000 0.250000 Si\n0.405216 0.000000 0.750000 Si\n0.000000 0.594784 0.250000 Si\n0.000000 0.405216 0.750000 Si\n0.405216 0.405216 0.250000 Si\n0.594784 0.594784 0.750000 Si\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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{
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{
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{
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{
"id": "mp-1195763",
"created_at": "2022-09-04T14:43:42.111973Z",
"structure_string": "Sm2 Al40 V4\n1.0\n0.000000 7.275729 7.275729\n7.275729 0.000000 7.275729\n7.275729 7.275729 0.000000\nSm Al V\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Sm\n0.862600 0.862600 0.137400 Al\n0.137400 0.137400 0.862600 Al\n0.862600 0.137400 0.862600 Al\n0.137400 0.862600 0.137400 Al\n0.137400 0.862600 0.862600 Al\n0.862600 0.137400 0.137400 Al\n0.387400 0.387400 0.112600 Al\n0.112600 0.112600 0.387400 Al\n0.387400 0.112600 0.387400 Al\n0.112600 0.387400 0.112600 Al\n0.112600 0.387400 0.387400 Al\n0.387400 0.112600 0.112600 Al\n0.568747 0.299184 0.299184 Al\n0.299184 0.568747 0.832886 Al\n0.299184 0.832886 0.568747 Al\n0.832886 0.299184 0.299184 Al\n0.299184 0.299184 0.568747 Al\n0.568747 0.832886 0.299184 Al\n0.832886 0.568747 0.299184 Al\n0.299184 0.299184 0.832886 Al\n0.299184 0.568747 0.299184 Al\n0.832886 0.299184 0.568747 Al\n0.568747 0.299184 0.832886 Al\n0.299184 0.832886 0.299184 Al\n0.681253 0.950816 0.950816 Al\n0.950816 0.681253 0.417114 Al\n0.950816 0.417114 0.681253 Al\n0.417114 0.950816 0.950816 Al\n0.950816 0.950816 0.681253 Al\n0.681253 0.417114 0.950816 Al\n0.417114 0.681253 0.950816 Al\n0.950816 0.950816 0.417114 Al\n0.950816 0.681253 0.950816 Al\n0.417114 0.950816 0.681253 Al\n0.681253 0.950816 0.417114 Al\n0.950816 0.417114 0.950816 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.125000 0.125000 V\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.125000 0.125000 0.125000 V\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Sm",
"Al",
"V"
],
"chemical_system": "Al-Sm-V",
"density": 3.414094302303548,
"density_atomic": 0.05971704271325399,
"volume": 770.2993636319245,
"volume_molar": 10.084459119847553,
"formula_full": "Sm2 Al40 V4",
"formula_reduced": "Sm(Al10V)2",
"formula_anonymous": "AB2C20",
"energy": -204.71933755,
"energy_per_atom": -4.450420381521739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.71933755,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0586921,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.252000Z",
"spacegroup": 227
}
]
}