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{
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{
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"created_at": "2022-09-04T14:46:42.700785Z",
"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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{
"id": "mp-608016",
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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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{
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{
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"structure_string": "Er2 Pt4\n1.0\n0.000000 3.833325 3.833325\n3.833325 0.000000 3.833325\n3.833325 3.833325 0.000000\nEr Pt\n2 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.250000 0.250000 0.250000 Er\n0.625000 0.625000 0.625000 Pt\n0.125000 0.625000 0.625000 Pt\n0.625000 0.125000 0.625000 Pt\n0.625000 0.625000 0.125000 Pt\n",
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{
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"structure_string": "Zn12 Si4 Ni8\n1.0\n0.000000 5.353157 5.353157\n5.353157 0.000000 5.353157\n5.353157 5.353157 0.000000\nZn Si Ni\n12 4 8\ndirect\n0.812833 0.812833 0.187167 Zn\n0.187167 0.187167 0.812833 Zn\n0.812833 0.187167 0.812833 Zn\n0.187167 0.812833 0.187167 Zn\n0.187167 0.812833 0.812833 Zn\n0.812833 0.187167 0.187167 Zn\n0.437167 0.437167 0.062833 Zn\n0.062833 0.062833 0.437167 Zn\n0.437167 0.062833 0.437167 Zn\n0.062833 0.437167 0.062833 Zn\n0.062833 0.437167 0.437167 Zn\n0.437167 0.062833 0.062833 Zn\n0.125000 0.625000 0.625000 Si\n0.625000 0.125000 0.625000 Si\n0.625000 0.625000 0.125000 Si\n0.625000 0.625000 0.625000 Si\n0.756905 0.414365 0.414365 Ni\n0.414365 0.756905 0.414365 Ni\n0.414365 0.414365 0.756905 Ni\n0.414365 0.414365 0.414365 Ni\n0.493095 0.835635 0.835635 Ni\n0.835635 0.493095 0.835635 Ni\n0.835635 0.835635 0.493095 Ni\n0.835635 0.835635 0.835635 Ni\n",
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{
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{
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"is_magnetic": true,
"total_magnetization": 21.5616385,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.202000Z",
"spacegroup": 227
},
{
"id": "mp-10953",
"created_at": "2022-09-04T14:46:56.438933Z",
"structure_string": "Sc4 Cd2 S8\n1.0\n0.000000 5.416243 5.416243\n5.416243 0.000000 5.416243\n5.416243 5.416243 0.000000\nSc Cd S\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Sc\n0.125000 0.625000 0.125000 Sc\n0.625000 0.125000 0.125000 Sc\n0.125000 0.125000 0.125000 Sc\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cd\n0.364227 0.364227 0.364227 S\n0.342680 0.885773 0.885773 S\n0.885773 0.885773 0.342680 S\n0.885773 0.342680 0.885773 S\n0.364227 0.364227 0.907320 S\n0.364227 0.907320 0.364227 S\n0.885773 0.885773 0.885773 S\n0.907320 0.364227 0.364227 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sc",
"Cd",
"S"
],
"chemical_system": "Cd-S-Sc",
"density": 3.454895855329299,
"density_atomic": 0.044055853341571645,
"volume": 317.778432106533,
"volume_molar": 13.66933177598318,
"formula_full": "Sc4 Cd2 S8",
"formula_reduced": "Sc2CdS4",
"formula_anonymous": "AB2C4",
"energy": -86.08252092000001,
"energy_per_atom": -6.148751494285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.05852092,
"band_gap": 0.9581,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002774,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.324000Z",
"spacegroup": 227
}
]
}