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{
"id": "mp-18816",
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"structure_string": "Fe4 Si2 O8\n1.0\n-4.159518 0.000448 -4.170606\n4.159536 -4.170625 0.000432\n-4.159536 -4.170625 0.000467\nFe Si O\n4 2 8\ndirect\n0.250002 0.375000 0.374997 Fe\n0.750002 0.375002 0.875002 Fe\n0.750004 0.375003 0.375003 Fe\n0.249995 0.875000 0.375001 Fe\n0.000000 0.999980 0.000017 Si\n0.500000 0.750019 0.749983 Si\n0.231395 0.115769 0.652843 O\n0.768605 0.115762 0.115625 O\n0.768647 0.652917 0.115735 O\n0.231349 0.115615 0.115731 O\n0.268605 0.634230 0.097156 O\n0.731395 0.634237 0.634375 O\n0.731352 0.097082 0.634265 O\n0.268650 0.634383 0.634268 O\n",
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{
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"formula_full": "Al4 Sn4 O14",
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{
"id": "mp-1193390",
"created_at": "2022-09-04T14:44:16.325543Z",
"structure_string": "V16 Ni8 N4\n1.0\n0.000000 5.421989 5.421989\n5.421989 0.000000 5.421989\n5.421989 5.421989 0.000000\nV Ni N\n16 8 4\ndirect\n0.125000 0.625000 0.625000 V\n0.625000 0.125000 0.625000 V\n0.625000 0.625000 0.125000 V\n0.625000 0.625000 0.625000 V\n0.819578 0.819578 0.180422 V\n0.180422 0.180422 0.819578 V\n0.819578 0.180422 0.819578 V\n0.180422 0.819578 0.180422 V\n0.180422 0.819578 0.819578 V\n0.819578 0.180422 0.180422 V\n0.430422 0.430422 0.069578 V\n0.069578 0.069578 0.430422 V\n0.430422 0.069578 0.430422 V\n0.069578 0.430422 0.069578 V\n0.069578 0.430422 0.430422 V\n0.430422 0.069578 0.069578 V\n0.745300 0.418233 0.418233 Ni\n0.418233 0.745300 0.418233 Ni\n0.418233 0.418233 0.745300 Ni\n0.418233 0.418233 0.418233 Ni\n0.504700 0.831767 0.831767 Ni\n0.831767 0.504700 0.831767 Ni\n0.831767 0.831767 0.504700 Ni\n0.831767 0.831767 0.831767 Ni\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
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"formula_full": "V16 Ni8 N4",
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{
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"created_at": "2022-09-04T14:44:16.569865Z",
"structure_string": "Lu4 Mn2 S8\n1.0\n0.000000 5.457902 5.457902\n5.457902 0.000000 5.457902\n5.457902 5.457902 0.000000\nLu Mn S\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Lu\n0.125000 0.625000 0.125000 Lu\n0.625000 0.125000 0.125000 Lu\n0.125000 0.125000 0.125000 Lu\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.879275 0.362176 0.879275 S\n0.370725 0.370725 0.887824 S\n0.370725 0.370725 0.370725 S\n0.887824 0.370725 0.370725 S\n0.879275 0.879275 0.879275 S\n0.362176 0.879275 0.879275 S\n0.370725 0.887824 0.370725 S\n0.879275 0.879275 0.362176 S\n",
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"formula_full": "Lu4 Mn2 S8",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:36:31.177000Z",
"spacegroup": 227
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{
"id": "mp-1100332",
"created_at": "2022-09-04T14:44:16.637867Z",
"structure_string": "Ca4 Sn2 S8\n1.0\n0.000000 5.647319 5.647319\n5.647319 0.000000 5.647319\n5.647319 5.647319 0.000000\nCa Sn S\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Ca\n0.625000 0.125000 0.125000 Ca\n0.125000 0.125000 0.125000 Ca\n0.125000 0.125000 0.625000 Ca\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Sn\n0.374924 0.875227 0.374924 S\n0.875227 0.374924 0.374924 S\n0.374924 0.374924 0.374924 S\n0.374924 0.374924 0.875227 S\n0.875076 0.374773 0.875076 S\n0.374773 0.875076 0.875076 S\n0.875076 0.875076 0.875076 S\n0.875076 0.875076 0.374773 S\n",
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"density": 3.016040711456127,
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{
"id": "mp-1208622",
"created_at": "2022-09-04T14:44:17.059300Z",
"structure_string": "Sr4 Zn4 F8\n1.0\n7.888889 0.000000 0.000000\n0.000000 7.888889 0.000000\n-3.944445 -3.944445 5.641641\nSr Zn F\n4 4 8\ndirect\n0.625000 0.875000 0.250000 Sr\n0.625000 0.375000 0.250000 Sr\n0.625000 0.375000 0.750000 Sr\n0.125000 0.375000 0.750000 Sr\n0.125000 0.375000 0.250000 Zn\n0.125000 0.875000 0.250000 Zn\n0.125000 0.875000 0.750000 Zn\n0.625000 0.875000 0.750000 Zn\n0.472693 0.159046 0.318191 F\n0.845498 0.159145 0.318191 F\n0.409145 0.222693 0.818191 F\n0.777307 0.590954 0.181809 F\n0.409046 0.595498 0.818191 F\n0.404502 0.590855 0.181809 F\n0.840855 0.527307 0.681809 F\n0.840954 0.154502 0.681809 F\n",
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"formula_full": "Sr4 Zn4 F8",
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{
"id": "mp-1232310",
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"structure_string": "Cs2 Ni2 O4\n1.0\n0.000000 4.260519 4.260519\n4.260519 0.000000 4.260519\n4.260519 4.260519 0.000000\nCs Ni O\n2 2 4\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n0.125000 0.125000 0.125000 O\n0.625000 0.125000 0.125000 O\n0.125000 0.125000 0.625000 O\n0.125000 0.625000 0.125000 O\n",
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{
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"structure_string": "Sr2 Rh4\n1.0\n0.000000 3.890241 3.890241\n3.890241 0.000000 3.890241\n3.890241 3.890241 0.000000\nSr Rh\n2 4\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sr\n0.625000 0.125000 0.625000 Rh\n0.625000 0.625000 0.125000 Rh\n0.125000 0.625000 0.625000 Rh\n0.625000 0.625000 0.625000 Rh\n",
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{
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"structure_string": "Ba2 Al4\n1.0\n0.000000 4.270102 4.270102\n4.270102 0.000000 4.270102\n4.270102 4.270102 0.000000\nBa Al\n2 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Ba\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n",
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{
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{
"id": "mp-1213591",
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"structure_string": "Eu2 Ti2 O28\n1.0\n-5.326026 -5.326026 0.000000\n-5.326026 0.000000 -5.326026\n0.000000 -5.326026 -5.326026\nEu Ti O\n2 2 28\ndirect\n0.000000 0.000000 0.000000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ti\n0.250000 0.250000 0.250000 Ti\n0.875000 0.875000 0.875000 O\n0.375000 0.875000 0.875000 O\n0.875000 0.375000 0.875000 O\n0.875000 0.875000 0.375000 O\n0.516748 0.516748 0.185360 O\n0.781144 0.185360 0.516748 O\n0.185360 0.781144 0.516748 O\n0.516748 0.185360 0.516748 O\n0.968856 0.233252 0.564640 O\n0.233252 0.233252 0.564640 O\n0.516748 0.516748 0.781144 O\n0.185360 0.516748 0.781144 O\n0.233252 0.564640 0.233252 O\n0.968856 0.564640 0.233252 O\n0.781144 0.516748 0.185360 O\n0.233252 0.968856 0.233252 O\n0.564640 0.968856 0.233252 O\n0.516748 0.781144 0.516748 O\n0.564640 0.233252 0.968856 O\n0.233252 0.233252 0.968856 O\n0.185360 0.516748 0.516748 O\n0.516748 0.185360 0.781144 O\n0.781144 0.516748 0.516748 O\n0.516748 0.781144 0.185360 O\n0.233252 0.564640 0.968856 O\n0.564640 0.233252 0.233252 O\n0.233252 0.968856 0.564640 O\n0.968856 0.233252 0.233252 O\n",
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{
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"chemical_system": "Co-Tb",
"density": 9.910026405785485,
"density_atomic": 0.0646835494132676,
"volume": 92.75928817179762,
"volume_molar": 9.31015816946614,
"formula_full": "Tb2 Co4",
"formula_reduced": "TbCo2",
"formula_anonymous": "AB2",
"energy": -38.79794846,
"energy_per_atom": -6.466324743333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.79794846,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7259034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.266000Z",
"spacegroup": 227
}
]
}