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{
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{
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{
"id": "mp-1001012",
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"structure_string": "Sc4 Zn2 S8\n1.0\n0.000000 5.275056 5.275056\n5.275056 0.000000 5.275056\n5.275056 5.275056 0.000000\nSc Zn S\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Sc\n0.625000 0.125000 0.625000 Sc\n0.625000 0.625000 0.125000 Sc\n0.625000 0.625000 0.625000 Sc\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.859497 0.380168 0.380168 S\n0.380168 0.859497 0.380168 S\n0.380168 0.380168 0.859497 S\n0.380168 0.380168 0.380168 S\n0.390503 0.869832 0.869832 S\n0.869832 0.390503 0.869832 S\n0.869832 0.869832 0.390503 S\n0.869832 0.869832 0.869832 S\n",
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{
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"structure_string": "Lu4 Mn2 Se8\n1.0\n0.000000 5.720318 5.720318\n5.720318 0.000000 5.720318\n5.720318 5.720318 0.000000\nLu Mn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Lu\n0.625000 0.125000 0.625000 Lu\n0.625000 0.625000 0.125000 Lu\n0.625000 0.625000 0.625000 Lu\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.862546 0.379151 0.379151 Se\n0.379151 0.862546 0.379151 Se\n0.379151 0.379151 0.862546 Se\n0.379151 0.379151 0.379151 Se\n0.387454 0.870849 0.870849 Se\n0.870849 0.387454 0.870849 Se\n0.870849 0.870849 0.387454 Se\n0.870849 0.870849 0.870849 Se\n",
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{
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"structure_string": "Sr2 Ir4\n1.0\n0.000000 3.879372 3.879372\n3.879372 0.000000 3.879372\n3.879372 3.879372 0.000000\nSr Ir\n2 4\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sr\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.625000 0.625000 Ir\n",
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{
"id": "mp-1246700",
"created_at": "2022-09-04T14:43:17.189172Z",
"structure_string": "Ca4 Ni4 S2 F12\n1.0\n-5.534853 -5.534853 0.000000\n-5.534853 0.000000 -5.534853\n0.000000 -5.534853 -5.534853\nCa Ni S F\n4 4 2 12\ndirect\n0.375000 0.375000 0.375000 Ca\n0.375000 0.375000 0.875000 Ca\n0.375000 0.875000 0.375000 Ca\n0.875000 0.375000 0.375000 Ca\n0.875000 0.875000 0.875000 Ni\n0.875000 0.875000 0.375000 Ni\n0.875000 0.375000 0.875000 Ni\n0.375000 0.875000 0.875000 Ni\n0.250000 0.250000 0.250000 S\n0.500000 0.500000 0.500000 S\n0.552646 0.947354 0.947354 F\n0.947354 0.552646 0.947354 F\n0.947354 0.947354 0.552646 F\n0.947354 0.552646 0.552646 F\n0.552646 0.947354 0.552646 F\n0.552646 0.552646 0.947354 F\n0.197354 0.802646 0.802646 F\n0.802646 0.197354 0.802646 F\n0.802646 0.802646 0.197354 F\n0.802646 0.197354 0.197354 F\n0.197354 0.802646 0.197354 F\n0.197354 0.197354 0.802646 F\n",
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{
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"created_at": "2022-09-04T14:43:17.445959Z",
"structure_string": "U2 Al40 Cr4\n1.0\n0.000000 7.179369 7.179369\n7.179369 0.000000 7.179369\n7.179369 7.179369 0.000000\nU Al Cr\n2 40 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\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\n0.863602 0.863602 0.136398 Al\n0.136398 0.136398 0.863602 Al\n0.863602 0.136398 0.863602 Al\n0.136398 0.863602 0.136398 Al\n0.136398 0.863602 0.863602 Al\n0.863602 0.136398 0.136398 Al\n0.386398 0.386398 0.113602 Al\n0.113602 0.113602 0.386398 Al\n0.386398 0.113602 0.386398 Al\n0.113602 0.386398 0.113602 Al\n0.113602 0.386398 0.386398 Al\n0.386398 0.113602 0.113602 Al\n0.568123 0.299833 0.299833 Al\n0.299833 0.568123 0.832211 Al\n0.299833 0.832211 0.568123 Al\n0.832211 0.299833 0.299833 Al\n0.299833 0.299833 0.568123 Al\n0.568123 0.832211 0.299833 Al\n0.832211 0.568123 0.299833 Al\n0.299833 0.299833 0.832211 Al\n0.299833 0.568123 0.299833 Al\n0.832211 0.299833 0.568123 Al\n0.568123 0.299833 0.832211 Al\n0.299833 0.832211 0.299833 Al\n0.681877 0.950167 0.950167 Al\n0.950167 0.681877 0.417789 Al\n0.950167 0.417789 0.681877 Al\n0.417789 0.950167 0.950167 Al\n0.950167 0.950167 0.681877 Al\n0.681877 0.417789 0.950167 Al\n0.417789 0.681877 0.950167 Al\n0.950167 0.950167 0.417789 Al\n0.950167 0.681877 0.950167 Al\n0.417789 0.950167 0.681877 Al\n0.681877 0.950167 0.417789 Al\n0.950167 0.417789 0.950167 Al\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n",
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{
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{
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{
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"structure_string": "Rb2 Cr4 S8\n1.0\n0.000000 5.461133 5.461133\n5.461133 0.000000 5.461133\n5.461133 5.461133 0.000000\nRb Cr S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.750000 0.750000 0.750000 Rb\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.346578 0.346578 0.346578 S\n0.289734 0.903422 0.903422 S\n0.903422 0.903422 0.289734 S\n0.903422 0.289734 0.903422 S\n0.346578 0.346578 0.960266 S\n0.346578 0.960266 0.346578 S\n0.903422 0.903422 0.903422 S\n0.960266 0.346578 0.346578 S\n",
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"formula_full": "Rb2 Cr4 S8",
"formula_reduced": "Rb(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -85.07659376,
"energy_per_atom": -6.076899554285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.05259376,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.892000Z",
"spacegroup": 227
},
{
"id": "mp-1042163",
"created_at": "2022-09-04T14:43:17.861103Z",
"structure_string": "Ca2 W4 O8\n1.0\n0.000000 4.691588 4.691588\n4.691588 0.000000 4.691588\n4.691588 4.691588 0.000000\nCa W O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.125000 0.125000 0.625000 W\n0.625000 0.125000 0.125000 W\n0.125000 0.125000 0.125000 W\n0.125000 0.625000 0.125000 W\n0.922603 0.359132 0.359132 O\n0.359132 0.359132 0.922603 O\n0.359132 0.359132 0.359132 O\n0.327397 0.890868 0.890868 O\n0.890868 0.327397 0.890868 O\n0.890868 0.890868 0.327397 O\n0.359132 0.922603 0.359132 O\n0.890868 0.890868 0.890868 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 7.5858903563605935,
"density_atomic": 0.06778575531949607,
"volume": 206.53306781068525,
"volume_molar": 8.884080042504085,
"formula_full": "Ca2 W4 O8",
"formula_reduced": "Ca(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -124.41974248,
"energy_per_atom": -8.887124462857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.17174248,
"band_gap": 0.0791999999999992,
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"is_magnetic": true,
"total_magnetization": 12.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.338000Z",
"spacegroup": 227
}
]
}