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{
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"formula_full": "Li8 Ti1 Mn7 P12 O48",
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},
{
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"structure_string": "Co4 P8 H64 O40\n1.0\n-5.099555 5.099555 10.505467\n5.099555 -5.099555 10.505467\n5.099555 5.099555 -10.505467\nCo P H O\n4 8 64 40\ndirect\n0.750000 0.750000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.250000 0.250000 0.000000 Co\n0.625000 0.113402 0.988402 P\n0.863402 0.375000 0.988402 P\n0.386598 0.875000 0.011598 P\n0.125000 0.636598 0.011598 P\n0.125000 0.136598 0.511598 P\n0.886598 0.875000 0.511598 P\n0.363402 0.375000 0.488402 P\n0.625000 0.613402 0.488402 P\n0.579419 0.232928 0.990743 H\n0.982928 0.492185 0.153509 H\n0.338676 0.829419 0.846491 H\n0.670581 0.161324 0.153509 H\n0.007815 0.517072 0.846491 H\n0.911324 0.257815 0.990743 H\n0.267072 0.920581 0.009257 H\n0.242185 0.588676 0.009257 H\n0.170581 0.017072 0.509257 H\n0.767072 0.757815 0.346491 H\n0.411324 0.420581 0.653509 H\n0.079419 0.088676 0.346491 H\n0.742185 0.732928 0.653509 H\n0.838676 0.992185 0.509257 H\n0.482928 0.329419 0.490743 H\n0.507815 0.661324 0.490743 H\n0.825690 0.937940 0.000350 H\n0.687940 0.187590 0.612250 H\n0.575340 0.075690 0.387750 H\n0.424310 0.924660 0.612250 H\n0.312410 0.812060 0.387750 H\n0.674660 0.562410 0.000350 H\n0.562060 0.674310 0.999650 H\n0.937590 0.825340 0.999650 H\n0.924310 0.312060 0.499650 H\n0.062060 0.062410 0.887750 H\n0.174660 0.174310 0.112250 H\n0.325690 0.325340 0.887750 H\n0.437590 0.437940 0.112250 H\n0.075340 0.687590 0.499650 H\n0.187940 0.575690 0.500350 H\n0.812410 0.424660 0.500350 H\n0.529212 0.832117 0.806356 H\n0.582117 0.275761 0.802904 H\n0.472857 0.779212 0.197096 H\n0.720788 0.027143 0.802904 H\n0.224239 0.917883 0.197096 H\n0.777143 0.474239 0.806356 H\n0.667883 0.970788 0.193644 H\n0.025761 0.722857 0.193644 H\n0.220788 0.417883 0.693644 H\n0.167883 0.974239 0.697096 H\n0.277143 0.470788 0.302904 H\n0.029212 0.222857 0.697096 H\n0.525761 0.332117 0.302904 H\n0.972857 0.775761 0.693644 H\n0.082117 0.279212 0.306356 H\n0.724239 0.527143 0.306356 H\n0.474849 0.662468 0.695154 H\n0.412468 0.217313 0.687619 H\n0.529694 0.724849 0.312381 H\n0.775151 0.970306 0.687619 H\n0.282687 0.087532 0.312381 H\n0.720306 0.532687 0.695154 H\n0.837532 0.025151 0.304846 H\n0.967313 0.779694 0.304846 H\n0.275151 0.587532 0.804846 H\n0.337532 0.032687 0.812381 H\n0.220306 0.525151 0.187619 H\n0.974849 0.279694 0.812381 H\n0.467313 0.162468 0.187619 H\n0.029694 0.717313 0.804846 H\n0.912468 0.224849 0.195154 H\n0.782687 0.470306 0.195154 H\n0.757139 0.081353 0.995183 O\n0.831353 0.336170 0.824214 O\n0.511957 0.007139 0.175786 O\n0.492861 0.988043 0.824214 O\n0.163830 0.668647 0.175786 O\n0.738043 0.413830 0.995183 O\n0.418647 0.742861 0.004817 O\n0.086170 0.761957 0.004817 O\n0.992861 0.168647 0.504817 O\n0.918647 0.913830 0.675786 O\n0.238043 0.242861 0.324214 O\n0.257139 0.261957 0.675786 O\n0.586170 0.581353 0.324214 O\n0.011957 0.836170 0.504817 O\n0.331353 0.507139 0.495183 O\n0.663830 0.488043 0.495183 O\n0.854511 0.854511 0.000000 O\n0.604511 0.104511 0.500000 O\n0.395489 0.895489 0.500000 O\n0.645489 0.645489 0.000000 O\n0.895489 0.395489 0.500000 O\n0.145489 0.145489 0.000000 O\n0.354511 0.354511 0.000000 O\n0.104511 0.604511 0.500000 O\n0.552567 0.751349 0.810914 O\n0.501349 0.190435 0.698782 O\n0.491652 0.802567 0.301218 O\n0.697433 0.008348 0.698782 O\n0.309565 0.998651 0.301218 O\n0.758348 0.559565 0.810914 O\n0.748651 0.947433 0.189086 O\n0.940435 0.741652 0.189086 O\n0.197433 0.498651 0.689086 O\n0.248651 0.059565 0.801218 O\n0.258348 0.447433 0.198782 O\n0.052567 0.241652 0.801218 O\n0.440435 0.251349 0.198782 O\n0.991652 0.690435 0.689086 O\n0.001349 0.302567 0.310914 O\n0.809565 0.508348 0.310914 O\n",
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{
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{
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{
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"id": "mp-1019784",
"created_at": "2022-09-04T14:48:16.481625Z",
"structure_string": "K8 S4 N8 O20\n1.0\n7.217281 0.000000 0.000000\n0.000000 8.240908 0.000000\n0.000000 0.000000 10.114946\nK S N O\n8 4 8 20\ndirect\n0.553537 0.488360 0.810294 K\n0.946463 0.011640 0.310294 K\n0.446463 0.988360 0.189706 K\n0.053537 0.511640 0.689706 K\n0.446463 0.511640 0.189706 K\n0.053537 0.988360 0.689706 K\n0.553537 0.011640 0.810294 K\n0.946463 0.488360 0.310294 K\n0.355697 0.250000 0.503074 S\n0.144303 0.250000 0.003074 S\n0.644303 0.750000 0.496926 S\n0.855697 0.750000 0.996926 S\n0.598135 0.250000 0.464511 N\n0.901865 0.250000 0.964511 N\n0.401865 0.750000 0.535489 N\n0.098135 0.750000 0.035489 N\n0.714195 0.250000 0.563529 N\n0.785805 0.250000 0.063529 N\n0.285805 0.750000 0.436471 N\n0.214195 0.750000 0.936471 N\n0.344070 0.250000 0.647785 O\n0.155930 0.250000 0.147785 O\n0.655930 0.750000 0.352215 O\n0.844070 0.750000 0.852215 O\n0.289344 0.398844 0.441146 O\n0.210656 0.101156 0.941146 O\n0.710656 0.898844 0.558854 O\n0.789344 0.601156 0.058854 O\n0.710656 0.601156 0.558854 O\n0.789344 0.898844 0.058854 O\n0.289344 0.101156 0.441146 O\n0.210656 0.398844 0.941146 O\n0.639531 0.250000 0.338871 O\n0.860469 0.250000 0.838871 O\n0.360469 0.750000 0.661129 O\n0.139531 0.750000 0.161129 O\n0.886741 0.250000 0.527550 O\n0.613259 0.250000 0.027550 O\n0.113259 0.750000 0.472450 O\n0.386741 0.750000 0.972450 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"S",
"N",
"O"
],
"chemical_system": "K-N-O-S",
"density": 2.4098769496374763,
"density_atomic": 0.06648868480616646,
"volume": 601.6061246603305,
"volume_molar": 9.057391911956543,
"formula_full": "K8 S4 N8 O20",
"formula_reduced": "K2SN2O5",
"formula_anonymous": "AB2C2D5",
"energy": -247.92865169000004,
"energy_per_atom": -6.198216292250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.18865169,
"band_gap": 3.0452,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000978,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:08.499000Z",
"spacegroup": 62
}
]
}