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{
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{
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{
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{
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{
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{
"id": "mp-1412440",
"created_at": "2022-09-04T14:40:18.164634Z",
"structure_string": "Ti4 Zn1 O8\n1.0\n1.480422 7.325383 0.000000\n-1.480422 7.325383 0.000000\n0.000000 6.216507 7.380695\nTi Zn O\n4 1 8\ndirect\n0.374954 0.374954 0.424932 Ti\n0.857735 0.857735 0.795468 Ti\n0.163303 0.163303 0.159625 Ti\n0.645602 0.645602 0.512551 Ti\n0.667877 0.667877 0.798849 Zn\n0.144073 0.144073 0.378568 O\n0.540896 0.540896 0.245525 O\n0.469810 0.469810 0.710202 O\n0.859784 0.859784 0.584172 O\n0.825925 0.825925 0.354087 O\n0.212680 0.212680 0.901707 O\n0.161099 0.161099 0.654569 O\n0.780538 0.780538 0.049099 O\n",
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"nelements": 3,
"elements": [
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"Zn",
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],
"chemical_system": "O-Ti-Zn",
"density": 3.9922940239187166,
"density_atomic": 0.08120826484310872,
"volume": 160.08222839283053,
"volume_molar": 7.415674711969955,
"formula_full": "Ti4 Zn1 O8",
"formula_reduced": "Ti4ZnO8",
"formula_anonymous": "AB4C8",
"energy": -112.33372667,
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"energy_uncorrected": -106.83772666999998,
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"total_magnetization": 2.0017896,
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"updated_at": "2021-11-28T01:34:51.354000Z",
"spacegroup": 8
},
{
"id": "mp-1211038",
"created_at": "2022-09-04T14:40:18.175249Z",
"structure_string": "Na24 Pr8 V16 O64\n1.0\n5.697515 0.000000 0.000000\n0.000000 14.316075 0.000000\n0.000000 0.000000 19.754285\nNa Pr V O\n24 8 16 64\ndirect\n0.022711 0.783339 0.506543 Na\n0.977289 0.216661 0.006543 Na\n0.977289 0.283339 0.506543 Na\n0.022711 0.716661 0.006543 Na\n0.017528 0.048255 0.852852 Na\n0.982472 0.951745 0.352852 Na\n0.982472 0.548255 0.852852 Na\n0.017528 0.451745 0.352852 Na\n0.012058 0.136378 0.673261 Na\n0.987942 0.863622 0.173261 Na\n0.987942 0.636378 0.673261 Na\n0.012058 0.363622 0.173261 Na\n0.531403 0.201815 0.767215 Na\n0.468597 0.798185 0.267215 Na\n0.468597 0.701815 0.767215 Na\n0.531403 0.298185 0.267215 Na\n0.457456 0.032290 0.611285 Na\n0.542544 0.967710 0.111285 Na\n0.542544 0.532290 0.611285 Na\n0.457456 0.467710 0.111285 Na\n0.505873 0.116709 0.947940 Na\n0.494127 0.883291 0.447940 Na\n0.494127 0.616709 0.947940 Na\n0.505873 0.383291 0.447940 Na\n0.074195 0.388559 0.696607 Pr\n0.925805 0.611441 0.196607 Pr\n0.925805 0.888559 0.696607 Pr\n0.074195 0.111441 0.196607 Pr\n0.437037 0.362932 0.926087 Pr\n0.562963 0.637068 0.426087 Pr\n0.562963 0.862932 0.926087 Pr\n0.437037 0.137068 0.426087 Pr\n0.036412 0.525194 0.518866 V\n0.963588 0.474806 0.018866 V\n0.963588 0.025194 0.518866 V\n0.036412 0.974806 0.018866 V\n0.015233 0.773447 0.847280 V\n0.984767 0.226553 0.347280 V\n0.984767 0.273447 0.847280 V\n0.015233 0.726553 0.347280 V\n0.526446 0.477688 0.776322 V\n0.473554 0.522312 0.276322 V\n0.473554 0.977688 0.776322 V\n0.526446 0.022312 0.276322 V\n0.544350 0.274399 0.603863 V\n0.455650 0.725601 0.103863 V\n0.455650 0.774399 0.603863 V\n0.544350 0.225601 0.103863 V\n0.414603 0.188177 0.652014 O\n0.585397 0.811823 0.152014 O\n0.585397 0.688177 0.652014 O\n0.414603 0.311823 0.152014 O\n0.299428 0.534132 0.733646 O\n0.700572 0.465868 0.233646 O\n0.700572 0.034132 0.733646 O\n0.299428 0.965868 0.233646 O\n0.109114 0.129664 0.501217 O\n0.890886 0.870336 0.001217 O\n0.890886 0.629664 0.501217 O\n0.109114 0.370336 0.001217 O\n0.204283 0.215935 0.892078 O\n0.795717 0.784065 0.392078 O\n0.795717 0.715935 0.892078 O\n0.204283 0.284065 0.392078 O\n0.339663 0.535954 0.501841 O\n0.660337 0.464046 0.001841 O\n0.660337 0.035954 0.501841 O\n0.339663 0.964046 0.001841 O\n0.090758 0.560323 0.969585 O\n0.909242 0.439677 0.469585 O\n0.909242 0.060323 0.969585 O\n0.090758 0.939677 0.469585 O\n0.204402 0.004943 0.738971 O\n0.795598 0.995057 0.238971 O\n0.795598 0.504943 0.738971 O\n0.204402 0.495057 0.238971 O\n0.394958 0.378641 0.620041 O\n0.605042 0.621359 0.120041 O\n0.605042 0.878641 0.620041 O\n0.394958 0.121359 0.120041 O\n0.461533 0.360158 0.772052 O\n0.538467 0.639842 0.272052 O\n0.538467 0.860158 0.772052 O\n0.461533 0.139842 0.272052 O\n0.054557 0.390488 0.851627 O\n0.945443 0.609512 0.351627 O\n0.945443 0.890488 0.851627 O\n0.054557 0.109512 0.351627 O\n0.155385 0.785949 0.624386 O\n0.844615 0.214051 0.124386 O\n0.844615 0.285949 0.624386 O\n0.155385 0.714051 0.124386 O\n0.012651 0.741905 0.761915 O\n0.987349 0.258095 0.261915 O\n0.987349 0.241905 0.761915 O\n0.012651 0.758095 0.261915 O\n0.468089 0.008618 0.861705 O\n0.531911 0.991382 0.361705 O\n0.531911 0.508618 0.861705 O\n0.468089 0.491382 0.361705 O\n0.016585 0.000849 0.604438 O\n0.983415 0.999151 0.104438 O\n0.983415 0.500849 0.604438 O\n0.016585 0.499151 0.104438 O\n0.711254 0.246725 0.882245 O\n0.288746 0.753275 0.382245 O\n0.288746 0.746725 0.882245 O\n0.711254 0.253275 0.382245 O\n0.529055 0.250130 0.517518 O\n0.470945 0.749870 0.017518 O\n0.470945 0.750130 0.517518 O\n0.529055 0.249870 0.017518 O\n",
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"elements": [
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"O"
],
"chemical_system": "Na-O-Pr-V",
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"volume": 1611.2790385921435,
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"formula_full": "Na24 Pr8 V16 O64",
"formula_reduced": "Na3PrV2O8",
"formula_anonymous": "AB2C3D8",
"energy": -829.76772213,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:34:55.038000Z",
"spacegroup": 29
}
]
}