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{
"id": "mp-1209438",
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"structure_string": "Rb8 Bi2\n1.0\n0.000000 7.611921 7.611921\n7.611921 0.000000 7.611921\n7.611921 7.611921 0.000000\nRb Bi\n8 2\ndirect\n0.381070 0.381070 0.381070 Rb\n0.381070 0.381070 0.856790 Rb\n0.381070 0.856790 0.381070 Rb\n0.868930 0.868930 0.393210 Rb\n0.868930 0.868930 0.868930 Rb\n0.856790 0.381070 0.381070 Rb\n0.868930 0.393210 0.868930 Rb\n0.393210 0.868930 0.868930 Rb\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 Bi\n",
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{
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"nsites": 44,
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"formula_full": "Ba40 Ga4",
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{
"id": "mp-21419",
"created_at": "2022-09-04T14:45:28.729596Z",
"structure_string": "Ce2 Mg4\n1.0\n0.000000 4.312572 4.312572\n4.312572 0.000000 4.312572\n4.312572 4.312572 0.000000\nCe Mg\n2 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Ce\n0.625000 0.625000 0.625000 Mg\n0.125000 0.625000 0.625000 Mg\n0.625000 0.125000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n",
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{
"id": "mp-15813",
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"structure_string": "Mn12 W12 C4\n1.0\n0.000000 5.567288 5.567288\n5.567288 0.000000 5.567288\n5.567288 5.567288 0.000000\nMn W C\n12 12 4\ndirect\n0.125000 0.125000 0.125000 Mn\n0.328039 0.328039 0.015884 Mn\n0.015884 0.328039 0.328039 Mn\n0.921961 0.234116 0.921961 Mn\n0.234116 0.921961 0.921961 Mn\n0.921961 0.921961 0.921961 Mn\n0.921961 0.921961 0.234116 Mn\n0.328039 0.015884 0.328039 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.625000 0.125000 Mn\n0.328039 0.328039 0.328039 Mn\n0.698480 0.301520 0.698480 W\n0.301520 0.698480 0.301520 W\n0.551520 0.948480 0.551520 W\n0.551520 0.948480 0.948480 W\n0.948480 0.551520 0.551520 W\n0.948480 0.551520 0.948480 W\n0.301520 0.301520 0.698480 W\n0.551520 0.551520 0.948480 W\n0.698480 0.698480 0.301520 W\n0.698480 0.301520 0.301520 W\n0.948480 0.948480 0.551520 W\n0.301520 0.698480 0.698480 W\n0.625000 0.625000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n",
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"formula_full": "Mn12 W12 C4",
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"formula_anonymous": "AB3C3",
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"updated_at": "2021-11-28T01:36:53.603000Z",
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{
"id": "mp-554082",
"created_at": "2022-09-04T14:45:29.016526Z",
"structure_string": "Ho4 Hf4 O14\n1.0\n0.000000 5.239018 5.239018\n5.239018 0.000000 5.239018\n5.239018 5.239018 0.000000\nHo Hf O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Ho\n0.125000 0.125000 0.125000 Ho\n0.625000 0.125000 0.125000 Ho\n0.125000 0.625000 0.125000 Ho\n0.625000 0.625000 0.625000 Hf\n0.125000 0.625000 0.625000 Hf\n0.625000 0.625000 0.125000 Hf\n0.625000 0.125000 0.625000 Hf\n0.536216 0.963784 0.536216 O\n0.536216 0.536216 0.963784 O\n0.286216 0.713784 0.286216 O\n0.536216 0.963784 0.963784 O\n0.713784 0.286216 0.713784 O\n0.963784 0.536216 0.536216 O\n0.713784 0.713784 0.286216 O\n0.713784 0.286216 0.286216 O\n0.250000 0.250000 0.250000 O\n0.286216 0.713784 0.713784 O\n0.963784 0.963784 0.536216 O\n0.286216 0.286216 0.713784 O\n0.000000 0.000000 0.000000 O\n0.963784 0.536216 0.963784 O\n",
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"elements": [
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"formula_full": "Ho4 Hf4 O14",
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{
"id": "mp-21019",
"created_at": "2022-09-04T14:45:31.650434Z",
"structure_string": "Cr4 Fe2 S8\n1.0\n0.000000 5.005114 5.005114\n5.005114 0.000000 5.005114\n5.005114 5.005114 0.000000\nCr Fe S\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.750000 0.750000 0.750000 Fe\n0.500000 0.500000 0.500000 Fe\n0.883423 0.349730 0.883423 S\n0.366577 0.366577 0.900270 S\n0.366577 0.366577 0.366576 S\n0.900270 0.366577 0.366576 S\n0.883423 0.883423 0.883423 S\n0.349730 0.883424 0.883423 S\n0.366577 0.900270 0.366577 S\n0.883423 0.883423 0.349730 S\n",
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"formula_full": "Cr4 Fe2 S8",
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{
"id": "mp-10191",
"created_at": "2022-09-04T14:45:33.121526Z",
"structure_string": "Lu4 Mg2 Se8\n1.0\n0.000000 5.761628 5.761628\n5.761628 0.000000 5.761628\n5.761628 5.761628 0.000000\nLu Mg Se\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Lu\n0.625000 0.625000 0.625000 Lu\n0.125000 0.625000 0.625000 Lu\n0.625000 0.625000 0.125000 Lu\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.869167 0.869167 0.392498 Se\n0.380833 0.857502 0.380833 Se\n0.380833 0.380833 0.857502 Se\n0.869167 0.869167 0.869167 Se\n0.869167 0.392498 0.869167 Se\n0.857502 0.380833 0.380833 Se\n0.380833 0.380833 0.380833 Se\n0.392498 0.869167 0.869167 Se\n",
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{
"id": "mp-1273576",
"created_at": "2022-09-04T14:45:35.836368Z",
"structure_string": "Ca2 Ni4 O8\n1.0\n5.344620 0.000580 3.086958\n1.782295 5.038826 3.086648\n0.000986 0.000317 6.172209\nCa Ni O\n2 4 8\ndirect\n0.875067 0.875030 0.875018 Ca\n0.124931 0.124969 0.124985 Ca\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500001 0.500000 Ni\n0.500000 0.499999 0.000000 Ni\n0.500000 0.500000 0.499999 Ni\n0.730297 0.730315 0.730313 O\n0.269606 0.269611 0.691018 O\n0.269621 0.691003 0.269616 O\n0.691034 0.269600 0.269592 O\n0.730380 0.308997 0.730383 O\n0.308966 0.730400 0.730408 O\n0.269704 0.269686 0.269686 O\n0.730394 0.730389 0.308982 O\n",
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{
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"structure_string": "Mn12 Mo12 C4\n1.0\n0.000000 5.561905 5.561905\n5.561905 0.000000 5.561905\n5.561905 5.561905 0.000000\nMn Mo C\n12 12 4\ndirect\n0.125000 0.125000 0.625000 Mn\n0.234903 0.921699 0.921699 Mn\n0.921699 0.234903 0.921699 Mn\n0.328301 0.328301 0.328301 Mn\n0.328301 0.015097 0.328301 Mn\n0.328301 0.328301 0.015097 Mn\n0.015097 0.328301 0.328301 Mn\n0.921699 0.921699 0.921699 Mn\n0.125000 0.625000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n0.921699 0.921699 0.234903 Mn\n0.552350 0.552350 0.947650 Mo\n0.947650 0.947650 0.552350 Mo\n0.697650 0.697650 0.302350 Mo\n0.302350 0.697650 0.697650 Mo\n0.697650 0.302350 0.302350 Mo\n0.302350 0.302350 0.697650 Mo\n0.552350 0.947650 0.552350 Mo\n0.302350 0.697650 0.302350 Mo\n0.947650 0.552350 0.947650 Mo\n0.947650 0.552350 0.552350 Mo\n0.697650 0.302350 0.697650 Mo\n0.552350 0.947650 0.947650 Mo\n0.625000 0.625000 0.125000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.625000 C\n",
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{
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"structure_string": "Cd2 Co4 O8\n1.0\n0.000000 4.230042 4.230042\n4.230042 0.000000 4.230042\n4.230042 4.230042 0.000000\nCd Co O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.125000 0.625000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.896132 0.896132 0.896132 O\n0.353868 0.353868 0.938395 O\n0.311605 0.896132 0.896132 O\n0.896132 0.311605 0.896132 O\n0.353868 0.353868 0.353868 O\n0.896132 0.896132 0.311605 O\n0.938395 0.353868 0.353868 O\n0.353868 0.938395 0.353868 O\n",
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{
"id": "mp-504735",
"created_at": "2022-09-04T14:45:36.962266Z",
"structure_string": "Ti12 Ni12 O4\n1.0\n0.000000 5.494390 5.494390\n5.494390 0.000000 5.494390\n5.494390 5.494390 0.000000\nTi Ni O\n12 12 4\ndirect\n0.693722 0.306278 0.693722 Ti\n0.943722 0.556278 0.556278 Ti\n0.556278 0.943722 0.943722 Ti\n0.943722 0.556278 0.943722 Ti\n0.556278 0.556278 0.943722 Ti\n0.943722 0.943722 0.556278 Ti\n0.693722 0.693722 0.306278 Ti\n0.306278 0.693722 0.693722 Ti\n0.693722 0.306278 0.306278 Ti\n0.306278 0.306278 0.693722 Ti\n0.556278 0.943722 0.556278 Ti\n0.306278 0.693722 0.306278 Ti\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.335693 0.335693 0.335693 Ni\n0.257078 0.914307 0.914307 Ni\n0.914307 0.257078 0.914307 Ni\n0.914307 0.914307 0.257078 Ni\n0.335693 0.992922 0.335693 Ni\n0.335693 0.335693 0.992922 Ni\n0.992922 0.335693 0.335693 Ni\n0.914307 0.914307 0.914307 Ni\n0.625000 0.625000 0.625000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ti",
"Ni",
"O"
],
"chemical_system": "Ni-O-Ti",
"density": 6.721201053049519,
"density_atomic": 0.08440527448472881,
"volume": 331.73282322618303,
"volume_molar": 7.134791986358112,
"formula_full": "Ti12 Ni12 O4",
"formula_reduced": "Ti3Ni3O",
"formula_anonymous": "AB3C3",
"energy": -188.37384859,
"energy_per_atom": -6.727637449642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.13384859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1512233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.134000Z",
"spacegroup": 227
},
{
"id": "mp-12117",
"created_at": "2022-09-04T14:45:37.537096Z",
"structure_string": "Pr2 S4\n1.0\n0.000000 3.975872 3.975872\n3.975872 0.000000 3.975872\n3.975872 3.975872 0.000000\nPr S\n2 4\ndirect\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Pr\n0.125000 0.125000 0.125000 S\n0.625000 0.125000 0.125000 S\n0.125000 0.625000 0.125000 S\n0.125000 0.125000 0.625000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pr",
"S"
],
"chemical_system": "Pr-S",
"density": 5.417332978881637,
"density_atomic": 0.04773358710542596,
"volume": 125.69765575648451,
"volume_molar": 12.6161496027929,
"formula_full": "Pr2 S4",
"formula_reduced": "PrS2",
"formula_anonymous": "AB2",
"energy": -29.54474014,
"energy_per_atom": -4.924123356666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.53274014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2654004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.572000Z",
"spacegroup": 227
}
]
}