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{
"id": "mp-720554",
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"structure_string": "Li4 P4 H16 N4 O12 F4\n1.0\n5.070609 0.000000 0.000000\n0.000000 5.526439 0.000000\n0.000000 0.036474 14.528363\nLi P H N O F\n4 4 16 4 12 4\ndirect\n0.445019 0.815314 0.745336 Li\n0.945019 0.184686 0.754664 Li\n0.554981 0.184686 0.254664 Li\n0.054981 0.815314 0.245336 Li\n0.440816 0.298161 0.855974 P\n0.940816 0.701839 0.644026 P\n0.559184 0.701839 0.144026 P\n0.059184 0.298161 0.355974 P\n0.520493 0.273518 0.516585 H\n0.020493 0.726482 0.983415 H\n0.479507 0.726482 0.483415 H\n0.979507 0.273518 0.016585 H\n0.274738 0.298316 0.597037 H\n0.774738 0.701684 0.902963 H\n0.725262 0.701684 0.402963 H\n0.225262 0.298316 0.097037 H\n0.506524 0.067094 0.601990 H\n0.006524 0.932906 0.898010 H\n0.493476 0.932906 0.398010 H\n0.993476 0.067094 0.101990 H\n0.590527 0.355394 0.624381 H\n0.090527 0.644606 0.875619 H\n0.409473 0.644606 0.375619 H\n0.909473 0.355394 0.124381 H\n0.470091 0.248112 0.584597 N\n0.970091 0.751888 0.915403 N\n0.529909 0.751888 0.415403 N\n0.029909 0.248112 0.084597 N\n0.579124 0.127071 0.789736 O\n0.079124 0.872929 0.710264 O\n0.420876 0.872929 0.210264 O\n0.920876 0.127071 0.289736 O\n0.495957 0.565821 0.839670 O\n0.995957 0.434179 0.660330 O\n0.504043 0.434179 0.160330 O\n0.004043 0.565821 0.339670 O\n0.149004 0.239561 0.871969 O\n0.649004 0.760439 0.628031 O\n0.850996 0.760439 0.128031 O\n0.350996 0.239561 0.371969 O\n0.578772 0.244723 0.955109 F\n0.078772 0.755277 0.544891 F\n0.421228 0.755277 0.044891 F\n0.921228 0.244723 0.455109 F\n",
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"formula_full": "Li4 P4 H16 N4 O12 F4",
"formula_reduced": "LiPH4NO3F",
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},
{
"id": "mp-772313",
"created_at": "2022-09-04T14:41:10.531870Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.652213 0.000000 0.000000\n0.017203 8.718719 0.000000\n0.008307 0.175282 10.078820\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.745867 0.084159 0.877931 Na\n0.747905 0.084277 0.378604 Na\n0.002961 0.251580 0.124445 Na\n0.499579 0.748454 0.376342 Na\n0.979535 0.265075 0.616904 Li\n0.522155 0.266928 0.613884 Li\n0.518029 0.268049 0.115305 Li\n0.482151 0.736475 0.882055 Li\n0.019711 0.734690 0.885620 Li\n0.015917 0.733846 0.384437 Li\n0.245877 0.917806 0.628005 Li\n0.250881 0.912663 0.123413 Li\n0.252807 0.357822 0.884346 Mn\n0.252286 0.359809 0.391735 Mn\n0.753420 0.644641 0.615896 Mn\n0.751525 0.641968 0.108919 Mn\n0.749919 0.412513 0.849479 P\n0.751697 0.412768 0.355525 P\n0.250196 0.593391 0.651247 P\n0.250578 0.592942 0.145412 P\n0.250184 0.041461 0.865799 C\n0.243009 0.046028 0.365866 C\n0.750859 0.950471 0.633394 C\n0.742696 0.945822 0.132277 C\n0.751394 0.100198 0.640344 O\n0.723744 0.094350 0.141574 O\n0.247104 0.088400 0.987878 O\n0.250527 0.089820 0.488444 O\n0.252754 0.140814 0.767626 O\n0.258132 0.147708 0.269454 O\n0.938088 0.322928 0.898068 O\n0.566978 0.320625 0.904404 O\n0.937034 0.314346 0.398939 O\n0.566700 0.325910 0.414000 O\n0.746453 0.413428 0.693861 O\n0.247495 0.423402 0.603054 O\n0.734798 0.418182 0.200515 O\n0.267955 0.426274 0.093880 O\n0.747160 0.582180 0.895085 O\n0.245817 0.586465 0.806774 O\n0.768133 0.579106 0.404528 O\n0.234104 0.581861 0.300124 O\n0.437262 0.684466 0.604579 O\n0.069305 0.688631 0.597768 O\n0.433513 0.694286 0.103761 O\n0.066859 0.681855 0.088092 O\n0.753018 0.865323 0.740112 O\n0.755793 0.860001 0.238371 O\n0.748263 0.884759 0.518827 O\n0.749339 0.882227 0.017066 O\n0.250962 0.895914 0.839917 O\n0.221569 0.902902 0.336114 O\n",
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"elements": [
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],
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"density": 2.804195347897125,
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"volume_molar": 6.7698036904647525,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
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"energy": -378.42125991,
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"updated_at": "2021-11-28T01:35:10.437000Z",
"spacegroup": 1
},
{
"id": "mp-1198264",
"created_at": "2022-09-04T14:39:28.946840Z",
"structure_string": "Cu2 H28 C4 N20 Cl4 O12\n1.0\n7.986045 0.000000 0.000000\n0.000000 13.140103 0.000000\n-3.401840 0.000000 7.182003\nCu H C N Cl O\n2 28 4 20 4 12\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.263778 0.445733 0.086375 H\n0.736222 0.945733 0.413625 H\n0.736222 0.554267 0.913625 H\n0.263778 0.054267 0.586375 H\n0.257548 0.629824 0.646784 H\n0.742452 0.129824 0.853216 H\n0.742452 0.370176 0.353216 H\n0.257548 0.870176 0.146784 H\n0.087880 0.679863 0.461246 H\n0.912120 0.179863 0.038754 H\n0.912120 0.320137 0.538754 H\n0.087880 0.820137 0.961246 H\n0.414571 0.548829 0.189379 H\n0.585429 0.048829 0.310621 H\n0.585429 0.451171 0.810621 H\n0.414571 0.951171 0.689379 H\n0.347122 0.657047 0.390660 H\n0.652878 0.157047 0.109340 H\n0.652878 0.342953 0.609340 H\n0.347122 0.842953 0.890660 H\n0.458803 0.206681 0.535276 H\n0.541197 0.706681 0.964724 H\n0.541197 0.793319 0.464724 H\n0.458803 0.293319 0.035276 H\n0.439014 0.283065 0.680260 H\n0.560986 0.783065 0.819740 H\n0.560986 0.716935 0.319740 H\n0.439014 0.216935 0.180260 H\n0.219082 0.517372 0.288595 C\n0.780918 0.017372 0.211405 C\n0.780918 0.482628 0.711405 C\n0.219082 0.982628 0.788595 C\n0.167085 0.615425 0.511233 N\n0.832915 0.115425 0.988767 N\n0.832915 0.384575 0.488767 N\n0.167085 0.884575 0.011233 N\n0.267644 0.596661 0.406025 N\n0.732356 0.096661 0.093975 N\n0.732356 0.403339 0.593975 N\n0.267644 0.903339 0.906025 N\n0.302273 0.505159 0.177053 N\n0.697727 0.005159 0.322947 N\n0.697727 0.494841 0.822947 N\n0.302273 0.994841 0.677053 N\n0.086605 0.455488 0.302025 N\n0.913395 0.955488 0.197975 N\n0.913395 0.544512 0.697975 N\n0.086605 0.044512 0.802025 N\n0.026705 0.371725 0.192526 N\n0.973295 0.871725 0.307474 N\n0.973295 0.628275 0.807474 N\n0.026705 0.128275 0.692526 N\n0.681120 0.606557 0.211625 Cl\n0.318880 0.106557 0.288375 Cl\n0.318880 0.393443 0.788375 Cl\n0.681120 0.893443 0.711625 Cl\n0.914634 0.316477 0.220691 O\n0.085366 0.816477 0.279309 O\n0.085366 0.683523 0.779309 O\n0.914634 0.183523 0.720691 O\n0.078994 0.351463 0.068743 O\n0.921006 0.851463 0.431257 O\n0.921006 0.648537 0.931257 O\n0.078994 0.148537 0.568743 O\n0.530504 0.247430 0.647586 O\n0.469496 0.747430 0.852414 O\n0.469496 0.752570 0.352414 O\n0.530504 0.252570 0.147586 O\n",
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"formula_full": "Cu2 H28 C4 N20 Cl4 O12",
"formula_reduced": "CuH14C2N10(ClO3)2",
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"energy": -415.39212014,
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},
{
"id": "mp-735513",
"created_at": "2022-09-04T14:41:07.619900Z",
"structure_string": "Co4 H80 S8 N24 Cl4 O16\n1.0\n13.875902 0.000000 0.000000\n0.000000 7.197987 0.000000\n0.000000 0.104888 12.888803\nCo H S N Cl O\n4 80 8 24 4 16\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.929623 0.977862 0.679585 H\n0.429623 0.022138 0.820415 H\n0.070377 0.022138 0.320415 H\n0.570377 0.977862 0.179585 H\n0.855673 0.870096 0.597427 H\n0.355673 0.129904 0.902573 H\n0.144327 0.129904 0.402573 H\n0.644327 0.870096 0.097427 H\n0.853398 0.099986 0.607142 H\n0.353398 0.900014 0.892858 H\n0.146602 0.900014 0.392858 H\n0.646602 0.099986 0.107142 H\n0.019916 0.696476 0.600742 H\n0.519916 0.303524 0.899258 H\n0.980084 0.303524 0.399258 H\n0.480084 0.696476 0.100742 H\n0.114033 0.726806 0.523261 H\n0.614033 0.273194 0.976739 H\n0.885967 0.273194 0.476739 H\n0.385967 0.726806 0.023261 H\n0.108424 0.843313 0.631613 H\n0.608424 0.156687 0.868387 H\n0.891576 0.156687 0.368387 H\n0.391576 0.843313 0.131613 H\n0.119706 0.252534 0.547475 H\n0.619706 0.747466 0.952525 H\n0.880294 0.747466 0.452525 H\n0.380294 0.252534 0.047475 H\n0.087534 0.135760 0.655110 H\n0.587534 0.864240 0.844890 H\n0.912466 0.864240 0.344890 H\n0.412466 0.135760 0.155110 H\n0.014125 0.291194 0.604699 H\n0.514125 0.708806 0.895301 H\n0.985875 0.708806 0.395301 H\n0.485875 0.291194 0.104699 H\n0.480359 0.499252 0.698115 H\n0.980359 0.500748 0.801885 H\n0.519641 0.500748 0.301885 H\n0.019641 0.499252 0.198115 H\n0.555003 0.335007 0.662052 H\n0.055003 0.664993 0.837948 H\n0.444997 0.664993 0.337948 H\n0.944997 0.335007 0.162052 H\n0.593586 0.550990 0.670804 H\n0.093586 0.449010 0.829196 H\n0.406414 0.449010 0.329196 H\n0.906414 0.550990 0.170804 H\n0.581029 0.808535 0.539991 H\n0.081029 0.191465 0.960009 H\n0.418971 0.191465 0.460009 H\n0.918971 0.808535 0.039991 H\n0.662462 0.664043 0.495267 H\n0.162462 0.335957 0.004733 H\n0.337538 0.335957 0.504733 H\n0.837538 0.664043 0.995267 H\n0.586180 0.770414 0.413947 H\n0.086180 0.229586 0.086053 H\n0.413820 0.229586 0.586053 H\n0.913820 0.770414 0.913947 H\n0.648940 0.292528 0.520174 H\n0.148940 0.707472 0.979826 H\n0.351060 0.707472 0.479826 H\n0.851060 0.292528 0.020174 H\n0.646065 0.379090 0.402210 H\n0.146065 0.620910 0.097790 H\n0.353935 0.620910 0.597790 H\n0.853935 0.379090 0.902210 H\n0.573914 0.204235 0.432315 H\n0.073914 0.795765 0.067685 H\n0.426086 0.795765 0.567685 H\n0.926086 0.204235 0.932315 H\n0.756964 0.935545 0.795714 H\n0.256964 0.064455 0.704286 H\n0.243036 0.064455 0.204286 H\n0.743036 0.935545 0.295714 H\n0.731134 0.141117 0.771200 H\n0.231134 0.858883 0.728800 H\n0.268866 0.858883 0.228800 H\n0.768866 0.141117 0.271200 H\n0.758736 0.578395 0.773980 S\n0.258736 0.421605 0.726020 S\n0.241264 0.421605 0.226020 S\n0.741264 0.578395 0.273980 S\n0.815502 0.498674 0.637394 S\n0.315502 0.501326 0.862606 S\n0.184498 0.501326 0.362606 S\n0.684498 0.498674 0.137394 S\n0.898448 0.985823 0.607017 N\n0.398448 0.014177 0.892983 N\n0.101552 0.014177 0.392983 N\n0.601552 0.985823 0.107017 N\n0.067283 0.794010 0.571780 N\n0.567283 0.205990 0.928220 N\n0.932717 0.205990 0.428220 N\n0.432717 0.794010 0.071780 N\n0.063250 0.189541 0.585821 N\n0.563250 0.810459 0.914179 N\n0.936750 0.810459 0.414179 N\n0.436750 0.189541 0.085821 N\n0.535939 0.471401 0.647691 N\n0.035939 0.528599 0.852309 N\n0.464061 0.528599 0.352309 N\n0.964061 0.471401 0.147691 N\n0.592283 0.706866 0.485138 N\n0.092283 0.293134 0.014862 N\n0.407717 0.293134 0.514862 N\n0.907717 0.706866 0.985138 N\n0.602853 0.325363 0.460267 N\n0.102853 0.674637 0.039733 N\n0.397147 0.674637 0.539733 N\n0.897147 0.325363 0.960267 N\n0.537286 0.007855 0.675819 Cl\n0.037286 0.992145 0.824181 Cl\n0.462714 0.992145 0.324181 Cl\n0.962714 0.007855 0.175819 Cl\n0.922865 0.486449 0.646430 O\n0.422865 0.513551 0.853570 O\n0.077135 0.513551 0.353570 O\n0.577135 0.486449 0.146430 O\n0.789955 0.638800 0.555603 O\n0.289955 0.361200 0.944397 O\n0.210045 0.361200 0.444397 O\n0.710045 0.638800 0.055603 O\n0.774609 0.313978 0.609106 O\n0.274609 0.686022 0.890894 O\n0.225391 0.686022 0.390894 O\n0.725391 0.313978 0.109106 O\n0.749428 0.058364 0.828026 O\n0.249428 0.941636 0.671974 O\n0.250572 0.941636 0.171974 O\n0.750572 0.058364 0.328026 O\n",
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},
{
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"elements": [
"In",
"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-In-O-Se",
"density": 2.2646806158315083,
"density_atomic": 0.07075379236924552,
"volume": 2148.2947402557843,
"volume_molar": 8.511403499860508,
"formula_full": "In8 H80 C16 Se8 Cl24 O16",
"formula_reduced": "InH10C2SeCl3O2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -716.92275885,
"energy_per_atom": -4.716597097697369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -687.41875885,
"band_gap": 3.3684000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010544,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.182000Z",
"spacegroup": 61
}
]
}