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{
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"structure_string": "Cd4 P4 H24 N4 O20\n1.0\n4.994886 0.000000 0.000000\n0.000000 5.879905 0.000000\n0.000000 0.000000 18.316881\nCd P H N O\n4 4 24 4 20\ndirect\n0.859940 0.750000 0.265347 Cd\n0.359940 0.250000 0.234653 Cd\n0.140060 0.250000 0.734653 Cd\n0.640060 0.750000 0.765347 Cd\n0.283617 0.750000 0.146360 P\n0.783617 0.250000 0.353640 P\n0.716383 0.250000 0.853640 P\n0.216383 0.750000 0.646360 P\n0.558262 0.750000 0.522729 H\n0.058262 0.250000 0.977271 H\n0.441738 0.250000 0.477271 H\n0.941738 0.750000 0.022729 H\n0.909124 0.750000 0.523942 H\n0.409124 0.250000 0.976058 H\n0.090876 0.250000 0.476058 H\n0.590876 0.750000 0.023942 H\n0.317376 0.883136 0.349934 H\n0.817376 0.116864 0.150066 H\n0.682624 0.383136 0.650066 H\n0.182624 0.616864 0.849934 H\n0.682624 0.116864 0.650066 H\n0.182624 0.883136 0.849934 H\n0.317376 0.616864 0.349934 H\n0.817376 0.383136 0.150066 H\n0.740583 0.894978 0.459089 H\n0.240583 0.105022 0.040911 H\n0.259417 0.394978 0.540911 H\n0.759417 0.605022 0.959089 H\n0.259417 0.105022 0.540911 H\n0.759417 0.894978 0.959089 H\n0.740583 0.605022 0.459089 H\n0.240583 0.394978 0.040911 H\n0.736460 0.750000 0.491119 N\n0.236460 0.250000 0.008881 N\n0.263540 0.250000 0.508881 N\n0.763540 0.750000 0.991119 N\n0.579991 0.750000 0.167172 O\n0.079991 0.250000 0.332828 O\n0.420009 0.250000 0.832828 O\n0.920009 0.750000 0.667172 O\n0.132738 0.962810 0.179532 O\n0.632738 0.037190 0.320468 O\n0.867262 0.462810 0.820468 O\n0.367262 0.537190 0.679532 O\n0.867262 0.037190 0.820468 O\n0.367262 0.962810 0.679532 O\n0.132738 0.537190 0.179532 O\n0.632738 0.462810 0.320468 O\n0.253371 0.750000 0.061816 O\n0.753371 0.250000 0.438184 O\n0.746629 0.250000 0.938184 O\n0.246629 0.750000 0.561816 O\n0.198281 0.750000 0.356732 O\n0.698281 0.250000 0.143268 O\n0.801719 0.250000 0.643268 O\n0.301719 0.750000 0.856732 O\n",
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{
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{
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{
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"id": "mp-554570",
"created_at": "2022-09-04T14:42:22.903526Z",
"structure_string": "H20 C6 N2 Cl2 O8\n1.0\n8.933718 0.000000 0.000000\n0.000000 5.753339 0.000000\n0.000000 1.831582 7.449586\nH C N Cl O\n20 6 2 2 8\ndirect\n0.487071 0.045786 0.725967 H\n0.393916 0.786286 0.857807 H\n0.750739 0.936628 0.989104 H\n0.250739 0.063372 0.010896 H\n0.249680 0.201689 0.614023 H\n0.345376 0.314453 0.870021 H\n0.886630 0.151703 0.382856 H\n0.749680 0.798311 0.385977 H\n0.121322 0.827189 0.627921 H\n0.014961 0.037685 0.718226 H\n0.644004 0.698898 0.128479 H\n0.144004 0.301102 0.871521 H\n0.107471 0.791793 0.866622 H\n0.607471 0.208207 0.133378 H\n0.987071 0.954214 0.274033 H\n0.893916 0.213714 0.142193 H\n0.845376 0.685547 0.129979 H\n0.514961 0.962315 0.281774 H\n0.621322 0.172811 0.372079 H\n0.386630 0.848297 0.617144 H\n0.747630 0.802999 0.117324 C\n0.613209 0.079214 0.263894 C\n0.113209 0.920786 0.736106 C\n0.247630 0.197001 0.882676 C\n0.890189 0.072750 0.266477 C\n0.390189 0.927250 0.733523 C\n0.750460 0.929110 0.266730 N\n0.250460 0.070890 0.733270 N\n0.753019 0.498167 0.709031 Cl\n0.253019 0.501833 0.290969 Cl\n0.766270 0.759054 0.678475 O\n0.114142 0.582784 0.195199 O\n0.380243 0.618051 0.185652 O\n0.266270 0.240946 0.321525 O\n0.751667 0.438420 0.532725 O\n0.880243 0.381949 0.814348 O\n0.614142 0.417216 0.804801 O\n0.251667 0.561580 0.467275 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O",
"density": 1.3840211604036623,
"density_atomic": 0.09924285616445352,
"volume": 382.8990969086066,
"volume_molar": 6.068084890685554,
"formula_full": "H20 C6 N2 Cl2 O8",
"formula_reduced": "H10C3NClO4",
"formula_anonymous": "ABC3D4E10",
"energy": -197.20005698,
"energy_per_atom": -5.189475183684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.98205698,
"band_gap": 5.6346,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014796,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.506000Z",
"spacegroup": 4
}
]
}