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{
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{
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"created_at": "2022-09-04T14:46:39.929955Z",
"structure_string": "Bi4 Pt4 O14\n1.0\n0.000000 5.267161 5.267161\n5.267161 0.000000 5.267161\n5.267161 5.267161 0.000000\nBi Pt O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Bi\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.625000 0.625000 0.125000 Pt\n0.625000 0.125000 0.625000 Pt\n0.125000 0.625000 0.625000 Pt\n0.625000 0.625000 0.625000 Pt\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.542001 0.957999 0.542001 O\n0.292001 0.707999 0.292001 O\n0.542001 0.542001 0.957999 O\n0.957999 0.542001 0.542001 O\n0.542001 0.957999 0.957999 O\n0.957999 0.957999 0.542001 O\n0.957999 0.542001 0.957999 O\n0.707999 0.292001 0.292001 O\n0.292001 0.707999 0.707999 O\n0.707999 0.292001 0.707999 O\n0.292001 0.292001 0.707999 O\n0.707999 0.707999 0.292001 O\n",
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{
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"structure_string": "Zn2 W4 O8\n1.0\n0.000000 4.528132 4.528132\n4.528132 0.000000 4.528132\n4.528132 4.528132 0.000000\nZn W O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.125000 0.125000 0.125000 W\n0.625000 0.125000 0.125000 W\n0.125000 0.625000 0.125000 W\n0.125000 0.125000 0.625000 W\n0.353479 0.882174 0.882174 O\n0.882174 0.353479 0.882174 O\n0.882174 0.882174 0.353479 O\n0.367826 0.367826 0.367826 O\n0.367826 0.367826 0.896521 O\n0.367826 0.896521 0.367826 O\n0.882174 0.882174 0.882174 O\n0.896521 0.367826 0.367826 O\n",
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{
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"created_at": "2022-09-04T14:46:40.678551Z",
"structure_string": "Gd4 Zr4 O14\n1.0\n0.000000 5.271732 5.271732\n5.271732 0.000000 5.271732\n5.271732 5.271732 0.000000\nGd Zr O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Gd\n0.125000 0.625000 0.125000 Gd\n0.125000 0.125000 0.625000 Gd\n0.125000 0.125000 0.125000 Gd\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.748769 0.748769 0.251231 O\n0.251231 0.251231 0.748769 O\n0.748769 0.251231 0.748769 O\n0.251231 0.748769 0.251231 O\n0.251231 0.748769 0.748769 O\n0.748769 0.251231 0.251231 O\n0.501231 0.501231 0.998769 O\n0.998769 0.998769 0.501231 O\n0.501231 0.998769 0.501231 O\n0.998769 0.501231 0.998769 O\n0.998769 0.501231 0.501231 O\n0.501231 0.998769 0.998769 O\n0.500000 0.500000 0.500000 O\n0.750000 0.750000 0.750000 O\n",
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{
"id": "mp-1097024",
"created_at": "2022-09-04T14:46:39.961598Z",
"structure_string": "Li2 Co4 S8\n1.0\n0.000000 4.807041 4.807041\n4.807041 0.000000 4.807041\n4.807041 4.807041 0.000000\nLi Co S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.125000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.922704 0.359099 0.359099 S\n0.359099 0.359099 0.922704 S\n0.359099 0.359099 0.359099 S\n0.327296 0.890901 0.890901 S\n0.890901 0.327296 0.890901 S\n0.890901 0.890901 0.327296 S\n0.359099 0.922704 0.359099 S\n0.890901 0.890901 0.890901 S\n",
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{
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"structure_string": "Ca4 Ta4 O14\n1.0\n0.000000 5.267616 5.267616\n5.267616 0.000000 5.267616\n5.267616 5.267616 0.000000\nCa Ta O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Ca\n0.125000 0.625000 0.125000 Ca\n0.625000 0.125000 0.125000 Ca\n0.125000 0.125000 0.125000 Ca\n0.625000 0.625000 0.125000 Ta\n0.625000 0.125000 0.625000 Ta\n0.125000 0.625000 0.625000 Ta\n0.625000 0.625000 0.625000 Ta\n0.308118 0.691882 0.308118 O\n0.558118 0.941882 0.558118 O\n0.308118 0.308118 0.691882 O\n0.691882 0.308118 0.308118 O\n0.308118 0.691882 0.691882 O\n0.691882 0.691882 0.308118 O\n0.941882 0.941882 0.558118 O\n0.558118 0.558118 0.941882 O\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.691882 0.308118 0.691882 O\n0.941882 0.558118 0.558118 O\n0.558118 0.941882 0.941882 O\n0.941882 0.558118 0.941882 O\n",
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{
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"structure_string": "Fe4 Ge2 O8\n1.0\n5.218508 0.000785 3.011212\n-3.478227 4.919253 -0.000068\n-1.740263 -4.920109 3.011250\nFe Ge O\n4 2 8\ndirect\n0.000022 0.499976 0.000005 Fe\n0.499979 0.000031 0.500041 Fe\n0.000016 0.500029 0.499995 Fe\n0.000018 0.000024 0.500056 Fe\n0.625062 0.750070 0.875101 Ge\n0.375002 0.250013 0.124982 Ge\n0.258996 0.505983 0.752949 O\n0.253006 0.006032 0.759029 O\n0.253014 0.005995 0.247012 O\n0.252986 0.493933 0.246956 O\n0.746993 0.993950 0.752953 O\n0.746996 0.506040 0.752960 O\n0.740895 0.493936 0.247019 O\n0.747015 0.993989 0.240941 O\n",
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{
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"structure_string": "Mg2 Fe4 O8\n1.0\n5.232235 0.001349 3.019759\n1.745353 4.932544 -3.019765\n-5.232237 -0.001353 3.019764\nMg Fe O\n2 4 8\ndirect\n0.375000 0.125000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.000000 0.500001 0.000000 Fe\n0.000000 0.999999 0.499999 Fe\n0.000000 0.499999 0.499999 Fe\n0.499999 0.500001 0.000001 Fe\n0.219365 0.739784 0.479579 O\n0.239796 0.260215 0.979580 O\n0.239784 0.719366 0.979582 O\n0.239784 0.260202 0.520419 O\n0.760216 0.280633 0.020418 O\n0.760216 0.739798 0.479582 O\n0.780635 0.260215 0.520421 O\n0.760205 0.739785 0.020420 O\n",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.56033241,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.903000Z",
"spacegroup": 227
},
{
"id": "mp-22638",
"created_at": "2022-09-04T14:46:53.479467Z",
"structure_string": "Ni4 Ge2 O8\n1.0\n0.000000 4.156559 4.156559\n4.156559 0.000000 4.156559\n4.156559 4.156559 0.000000\nNi Ge O\n4 2 8\ndirect\n0.625000 0.625000 0.625000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.625000 0.125000 0.625000 Ni\n0.000000 0.000000 0.000000 Ge\n0.250000 0.250000 0.250000 Ge\n0.375045 0.874864 0.375045 O\n0.874955 0.874955 0.375136 O\n0.874955 0.874955 0.874955 O\n0.375136 0.874955 0.874955 O\n0.375045 0.375045 0.375045 O\n0.874864 0.375045 0.375045 O\n0.874955 0.375136 0.874955 O\n0.375045 0.375045 0.874864 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ni",
"Ge",
"O"
],
"chemical_system": "Ge-Ni-O",
"density": 5.87384772215875,
"density_atomic": 0.09747566162348459,
"volume": 143.62559603931953,
"volume_molar": 6.178096829197719,
"formula_full": "Ni4 Ge2 O8",
"formula_reduced": "Ni2GeO4",
"formula_anonymous": "AB2C4",
"energy": -95.22189785,
"energy_per_atom": -6.8015641321428575,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -79.56189785,
"band_gap": 2.1356,
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"total_magnetization": 8.0013814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.394000Z",
"spacegroup": 227
}
]
}