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{
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{
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{
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{
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"id": "mp-601242",
"created_at": "2022-09-04T14:47:45.375965Z",
"structure_string": "K16 V8 H32 C32 O72\n1.0\n6.980341 0.000000 0.000000\n0.000000 15.065263 0.000000\n0.000000 0.000000 20.713510\nK V H C O\n16 8 32 32 72\ndirect\n0.260451 0.470433 0.942990 K\n0.393977 0.603661 0.193357 K\n0.760451 0.029567 0.057010 K\n0.739549 0.529567 0.057010 K\n0.760451 0.470433 0.557010 K\n0.393977 0.896339 0.693357 K\n0.260451 0.029567 0.442990 K\n0.106023 0.396339 0.693357 K\n0.239549 0.970433 0.942990 K\n0.606023 0.396339 0.806643 K\n0.606023 0.103661 0.306643 K\n0.239549 0.529567 0.442990 K\n0.106023 0.103661 0.193357 K\n0.893977 0.603661 0.306643 K\n0.893977 0.896339 0.806643 K\n0.739549 0.970433 0.557010 K\n0.558784 0.698433 0.611753 V\n0.058784 0.801567 0.388247 V\n0.941216 0.198433 0.611753 V\n0.558784 0.801567 0.111753 V\n0.441216 0.198433 0.888247 V\n0.058784 0.698433 0.888247 V\n0.941216 0.301567 0.111753 V\n0.441216 0.301567 0.388247 V\n0.716119 0.591586 0.853046 H\n0.216119 0.591586 0.646954 H\n0.029992 0.224551 0.841005 H\n0.305491 0.235929 0.532077 H\n0.783881 0.091586 0.853046 H\n0.376687 0.107830 0.758532 H\n0.470008 0.724551 0.841005 H\n0.623313 0.892170 0.241468 H\n0.805491 0.264071 0.467923 H\n0.194509 0.764071 0.032077 H\n0.805491 0.235929 0.967923 H\n0.623313 0.607830 0.741468 H\n0.305491 0.264071 0.032077 H\n0.694509 0.764071 0.467923 H\n0.376687 0.392170 0.258532 H\n0.970008 0.724551 0.658995 H\n0.716119 0.908414 0.353046 H\n0.283881 0.408414 0.146954 H\n0.529992 0.224551 0.658995 H\n0.123313 0.892170 0.258532 H\n0.123313 0.607830 0.758532 H\n0.283881 0.091586 0.646954 H\n0.783881 0.408414 0.353046 H\n0.694509 0.735929 0.967923 H\n0.529992 0.275449 0.158995 H\n0.216119 0.908414 0.146954 H\n0.876687 0.107830 0.741468 H\n0.029992 0.275449 0.341005 H\n0.470008 0.775449 0.341005 H\n0.876687 0.392170 0.241468 H\n0.194509 0.735929 0.532077 H\n0.970008 0.775449 0.158995 H\n0.083630 0.293533 0.846171 C\n0.702762 0.211682 0.482292 C\n0.416370 0.706467 0.346171 C\n0.249015 0.436563 0.098814 C\n0.916370 0.706467 0.153829 C\n0.702762 0.288318 0.982292 C\n0.297238 0.788318 0.517708 C\n0.723346 0.926807 0.208605 C\n0.750985 0.936563 0.401186 C\n0.797238 0.711682 0.482292 C\n0.202762 0.288318 0.517708 C\n0.776654 0.426807 0.208605 C\n0.583630 0.206467 0.153829 C\n0.223346 0.573193 0.791395 C\n0.749015 0.063437 0.901186 C\n0.249015 0.063437 0.598814 C\n0.723346 0.573193 0.708605 C\n0.583630 0.293533 0.653829 C\n0.223346 0.926807 0.291395 C\n0.276654 0.426807 0.291395 C\n0.776654 0.073193 0.708605 C\n0.250985 0.936563 0.098814 C\n0.276654 0.073193 0.791395 C\n0.083630 0.206467 0.346171 C\n0.250985 0.563437 0.598814 C\n0.297238 0.711682 0.017708 C\n0.749015 0.436563 0.401186 C\n0.750985 0.563437 0.901186 C\n0.916370 0.793533 0.653829 C\n0.416370 0.793533 0.846171 C\n0.797238 0.788318 0.982292 C\n0.202762 0.211682 0.017708 C\n0.418371 0.714505 0.674671 O\n0.244278 0.699368 0.369610 O\n0.347192 0.498143 0.075917 O\n0.016777 0.858283 0.669438 O\n0.321184 0.509215 0.771664 O\n0.103239 0.099079 0.569556 O\n0.347192 0.001857 0.575917 O\n0.755648 0.837093 0.029481 O\n0.896761 0.599079 0.930444 O\n0.516777 0.858283 0.830562 O\n0.729865 0.896929 0.149963 O\n0.046777 0.205245 0.049849 O\n0.229865 0.603071 0.850037 O\n0.152808 0.501857 0.575917 O\n0.953223 0.794755 0.950151 O\n0.770135 0.396929 0.149963 O\n0.953223 0.705245 0.450151 O\n0.081629 0.285495 0.174671 O\n0.755722 0.199368 0.130390 O\n0.847192 0.498143 0.424083 O\n0.483223 0.141717 0.169438 O\n0.744352 0.337093 0.029481 O\n0.581629 0.214505 0.825329 O\n0.755648 0.662907 0.529481 O\n0.603239 0.099079 0.930444 O\n0.729865 0.603071 0.649963 O\n0.744278 0.800632 0.630390 O\n0.152808 0.998143 0.075917 O\n0.016777 0.641717 0.169438 O\n0.546777 0.205245 0.450151 O\n0.418371 0.785495 0.174671 O\n0.678816 0.009215 0.728336 O\n0.255722 0.199368 0.369610 O\n0.396761 0.900921 0.069556 O\n0.178816 0.490785 0.271664 O\n0.821184 0.509215 0.728336 O\n0.244278 0.800632 0.869610 O\n0.103239 0.400921 0.069556 O\n0.744278 0.699368 0.130390 O\n0.755722 0.300632 0.630390 O\n0.178816 0.009215 0.771664 O\n0.744352 0.162907 0.529481 O\n0.847192 0.001857 0.924083 O\n0.270135 0.103071 0.850037 O\n0.046777 0.294755 0.549849 O\n0.652808 0.998143 0.424083 O\n0.983223 0.358283 0.830562 O\n0.270135 0.396929 0.350037 O\n0.255648 0.837093 0.470519 O\n0.516777 0.641717 0.330562 O\n0.546777 0.294755 0.950151 O\n0.453223 0.794755 0.549849 O\n0.581629 0.285495 0.325329 O\n0.770135 0.103071 0.649963 O\n0.678816 0.490785 0.228336 O\n0.603239 0.400921 0.430444 O\n0.652808 0.501857 0.924083 O\n0.244352 0.337093 0.470519 O\n0.453223 0.705245 0.049849 O\n0.229865 0.896929 0.350037 O\n0.255722 0.300632 0.869610 O\n0.321184 0.990785 0.271664 O\n0.918371 0.785495 0.325329 O\n0.483223 0.358283 0.669438 O\n0.081629 0.214505 0.674671 O\n0.983223 0.141717 0.330562 O\n0.244352 0.162907 0.970519 O\n0.918371 0.714505 0.825329 O\n0.821184 0.990785 0.228336 O\n0.255648 0.662907 0.970519 O\n0.896761 0.900921 0.430444 O\n0.396761 0.599079 0.569556 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"V",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-V",
"density": 1.9833175808806671,
"density_atomic": 0.07345357325647398,
"volume": 2178.246651682096,
"volume_molar": 8.19856746651767,
"formula_full": "K16 V8 H32 C32 O72",
"formula_reduced": "K2VH4C4O9",
"formula_anonymous": "AB2C4D4E9",
"energy": -1102.54548403,
"energy_per_atom": -6.890909275187499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1039.48148403,
"band_gap": 2.6698,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.1798045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.947000Z",
"spacegroup": 61
}
]
}