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{
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"results": [
{
"id": "mp-1180705",
"created_at": "2022-09-04T14:42:41.134918Z",
"structure_string": "Mn2 Ni2 O6\n1.0\n4.584406 1.986322 11.101052\n-1.328383 1.011476 5.473281\n-3.913261 -3.397461 -3.240585\nMn Ni O\n2 2 6\ndirect\n0.665749 0.652685 0.819910 Mn\n0.334251 0.347315 0.180090 Mn\n0.009119 0.230827 0.747941 Ni\n0.990881 0.769173 0.252059 Ni\n0.855768 0.817189 0.735159 O\n0.488722 0.218549 0.689896 O\n0.151036 0.685222 0.773831 O\n0.144232 0.182811 0.264841 O\n0.511278 0.781451 0.310104 O\n0.848964 0.314778 0.226169 O\n",
"nsites": 10,
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"elements": [
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],
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"volume": 113.16751063504736,
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"formula_full": "Mn2 Ni2 O6",
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"spacegroup": 12
},
{
"id": "mp-1247713",
"created_at": "2022-09-04T14:44:58.527742Z",
"structure_string": "Ca8 Ti3 Mn5 O24\n1.0\n7.682377 0.000000 0.000000\n0.000000 7.669908 0.000000\n0.000000 0.000000 7.682377\nCa Ti Mn O\n8 3 5 24\ndirect\n0.252269 0.257312 0.252269 Ca\n0.252269 0.257312 0.747731 Ca\n0.252269 0.742688 0.252269 Ca\n0.252269 0.742688 0.747731 Ca\n0.747731 0.257312 0.252269 Ca\n0.747731 0.257312 0.747731 Ca\n0.747731 0.742688 0.252269 Ca\n0.747731 0.742688 0.747731 Ca\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.250537 O\n0.000000 0.000000 0.749463 O\n0.000000 0.500000 0.250141 O\n0.000000 0.500000 0.749859 O\n0.500000 0.000000 0.252822 O\n0.500000 0.000000 0.747178 O\n0.500000 0.500000 0.250152 O\n0.500000 0.500000 0.749848 O\n0.250537 0.000000 0.000000 O\n0.252822 0.000000 0.500000 O\n0.250141 0.500000 0.000000 O\n0.250152 0.500000 0.500000 O\n0.749463 0.000000 0.000000 O\n0.747178 0.000000 0.500000 O\n0.749859 0.500000 0.000000 O\n0.749848 0.500000 0.500000 O\n0.000000 0.253781 0.000000 O\n0.000000 0.253469 0.500000 O\n0.000000 0.746219 0.000000 O\n0.000000 0.746531 0.500000 O\n0.500000 0.253469 0.000000 O\n0.500000 0.250643 0.500000 O\n0.500000 0.746531 0.000000 O\n0.500000 0.749357 0.500000 O\n",
"nsites": 40,
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"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.11916427687316,
"density_atomic": 0.08836465890909384,
"volume": 452.66965881858334,
"volume_molar": 6.81510100796671,
"formula_full": "Ca8 Ti3 Mn5 O24",
"formula_reduced": "Ca8Ti3Mn5O24",
"formula_anonymous": "A3B5C8D24",
"energy": -317.63238719,
"energy_per_atom": -7.940809679749999,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.266000Z",
"spacegroup": 123
},
{
"id": "mp-758222",
"created_at": "2022-09-04T14:43:53.450760Z",
"structure_string": "Li12 Fe12 P12 O48\n1.0\n5.867130 0.000000 0.000000\n0.000000 8.234620 0.000000\n0.000000 0.000000 19.675694\nLi Fe P O\n12 12 12 48\ndirect\n0.603720 0.264097 0.988745 Li\n0.336117 0.753107 0.177072 Li\n0.684882 0.256645 0.157386 Li\n0.184882 0.756645 0.342614 Li\n0.836117 0.253107 0.322928 Li\n0.103720 0.764097 0.511255 Li\n0.603720 0.235903 0.488745 Li\n0.336117 0.746893 0.677072 Li\n0.684882 0.243355 0.657386 Li\n0.184882 0.743355 0.842614 Li\n0.836117 0.246893 0.822928 Li\n0.103720 0.735903 0.011255 Li\n0.789503 0.993742 0.070154 Fe\n0.149592 0.452045 0.099854 Fe\n0.785238 0.550596 0.235062 Fe\n0.285238 0.050596 0.264938 Fe\n0.649592 0.952045 0.400146 Fe\n0.289503 0.493742 0.429846 Fe\n0.789503 0.506258 0.570154 Fe\n0.149592 0.047955 0.599854 Fe\n0.785238 0.949404 0.735062 Fe\n0.285238 0.449404 0.764938 Fe\n0.649592 0.547955 0.900146 Fe\n0.289503 0.006258 0.929846 Fe\n0.661044 0.588371 0.071515 P\n0.286145 0.080476 0.091715 P\n0.774275 0.926144 0.240168 P\n0.274275 0.426144 0.259832 P\n0.786145 0.580476 0.408285 P\n0.161044 0.088371 0.428485 P\n0.661044 0.911629 0.571515 P\n0.286145 0.419524 0.591715 P\n0.774275 0.573856 0.740168 P\n0.274275 0.073856 0.759832 P\n0.786145 0.919524 0.908285 P\n0.161044 0.411629 0.928485 P\n0.645715 0.495576 0.004283 O\n0.245036 0.955656 0.033046 O\n0.517086 0.170993 0.079026 O\n0.088930 0.206774 0.090273 O\n0.801008 0.747160 0.063640 O\n0.418913 0.620226 0.100418 O\n0.795880 0.480302 0.124858 O\n0.294686 0.989019 0.160052 O\n0.796318 0.020988 0.173568 O\n0.143575 0.539740 0.208318 O\n0.509953 0.377887 0.230283 O\n0.126225 0.269620 0.267797 O\n0.626225 0.769620 0.232203 O\n0.009953 0.877887 0.269717 O\n0.643575 0.039740 0.291682 O\n0.296318 0.520988 0.326432 O\n0.794686 0.489019 0.339948 O\n0.295880 0.980302 0.375142 O\n0.918913 0.120226 0.399582 O\n0.301008 0.247160 0.436360 O\n0.588930 0.706774 0.409727 O\n0.017086 0.670993 0.420974 O\n0.745036 0.455656 0.466954 O\n0.145715 0.995576 0.495717 O\n0.645715 0.004424 0.504283 O\n0.245036 0.544344 0.533046 O\n0.517086 0.329007 0.579026 O\n0.088930 0.293226 0.590273 O\n0.801008 0.752840 0.563640 O\n0.418913 0.879774 0.600418 O\n0.795880 0.019698 0.624858 O\n0.294686 0.510981 0.660052 O\n0.796318 0.479012 0.673568 O\n0.143575 0.960260 0.708318 O\n0.509953 0.122113 0.730283 O\n0.126225 0.230380 0.767797 O\n0.626225 0.730380 0.732203 O\n0.009953 0.622113 0.769717 O\n0.643575 0.460260 0.791682 O\n0.296318 0.979012 0.826432 O\n0.794686 0.010981 0.839948 O\n0.295880 0.519698 0.875142 O\n0.918913 0.379774 0.899582 O\n0.301008 0.252840 0.936360 O\n0.588930 0.793226 0.909727 O\n0.017086 0.829007 0.920974 O\n0.745036 0.044344 0.966954 O\n0.145715 0.504424 0.995717 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.306896826541691,
"density_atomic": 0.08836493299488234,
"volume": 950.6033349775172,
"volume_molar": 6.815079869238144,
"formula_full": "Li12 Fe12 P12 O48",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -630.40858416,
"energy_per_atom": -7.504864097142858,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:23.396000Z",
"spacegroup": 33
},
{
"id": "mp-1201650",
"created_at": "2022-09-04T14:39:27.664500Z",
"structure_string": "Ca4 H16 Ir4 O8 F24\n1.0\n9.672001 0.000000 0.000000\n0.000000 5.960978 0.000000\n0.000000 4.208425 10.991810\nCa H Ir O F\n4 16 4 8 24\ndirect\n0.680261 0.212670 0.952992 Ca\n0.819739 0.212670 0.452992 Ca\n0.319739 0.787330 0.047008 Ca\n0.180261 0.787330 0.547008 Ca\n0.860506 0.488214 0.075854 H\n0.639494 0.488214 0.575854 H\n0.139494 0.511786 0.924146 H\n0.360506 0.511786 0.424146 H\n0.842107 0.657476 0.939499 H\n0.657893 0.657476 0.439499 H\n0.157893 0.342524 0.060501 H\n0.342107 0.342524 0.560501 H\n0.641957 0.683647 0.063890 H\n0.858043 0.683647 0.563890 H\n0.358043 0.316353 0.936110 H\n0.141957 0.316353 0.436110 H\n0.592181 0.770355 0.169399 H\n0.907819 0.770355 0.669399 H\n0.407819 0.229645 0.830601 H\n0.092181 0.229645 0.330601 H\n0.038832 0.136852 0.766450 Ir\n0.461168 0.136852 0.266450 Ir\n0.961168 0.863148 0.233550 Ir\n0.538832 0.863148 0.733550 Ir\n0.793288 0.537842 0.009158 O\n0.706712 0.537842 0.509158 O\n0.206712 0.462158 0.990842 O\n0.293288 0.462158 0.490842 O\n0.579465 0.798778 0.082046 O\n0.920535 0.798778 0.582046 O\n0.420535 0.201222 0.917954 O\n0.079465 0.201222 0.417954 O\n0.144070 0.446594 0.716114 F\n0.355930 0.446594 0.216114 F\n0.855930 0.553406 0.283886 F\n0.644070 0.553406 0.783886 F\n0.906806 0.275692 0.847438 F\n0.593194 0.275692 0.347438 F\n0.093194 0.724308 0.152562 F\n0.406806 0.724308 0.652562 F\n0.941227 0.821573 0.815362 F\n0.558773 0.821573 0.315362 F\n0.058773 0.178427 0.184638 F\n0.441227 0.178427 0.684638 F\n0.168652 0.003441 0.679518 F\n0.331348 0.003441 0.179518 F\n0.831348 0.996559 0.320482 F\n0.668652 0.996559 0.820482 F\n0.929363 0.263008 0.617587 F\n0.570637 0.263008 0.117587 F\n0.070637 0.736992 0.382413 F\n0.429363 0.736992 0.882413 F\n0.150098 0.015793 0.913762 F\n0.349902 0.015793 0.413762 F\n0.849902 0.984207 0.086238 F\n0.650098 0.984207 0.586238 F\n",
"nsites": 56,
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"H",
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"O",
"F"
],
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"density": 4.007084256446805,
"density_atomic": 0.0883659523822973,
"volume": 633.7282458941585,
"volume_molar": 6.815001250647347,
"formula_full": "Ca4 H16 Ir4 O8 F24",
"formula_reduced": "CaH4Ir(OF3)2",
"formula_anonymous": "ABC2D4E6",
"energy": -300.75468985,
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"updated_at": "2021-11-28T01:34:38.610000Z",
"spacegroup": 14
},
{
"id": "mp-754691",
"created_at": "2022-09-04T14:41:16.414053Z",
"structure_string": "V6 O7 F5\n1.0\n4.662841 0.000000 0.000000\n0.149102 5.613558 0.000000\n0.178762 0.509852 7.782089\nV O F\n6 7 5\ndirect\n0.515677 0.834018 0.651402 V\n0.512664 0.484710 0.004935 V\n0.492482 0.167135 0.341636 V\n0.020177 0.340712 0.684142 V\n0.983182 0.658516 0.315157 V\n0.983674 0.010806 0.004833 V\n0.793847 0.702197 0.088151 O\n0.695835 0.206435 0.107316 O\n0.689463 0.535660 0.768559 O\n0.705568 0.867077 0.427916 O\n0.296857 0.128254 0.571230 O\n0.306886 0.463039 0.232043 O\n0.205810 0.299948 0.908509 O\n0.803543 0.365596 0.442881 F\n0.799979 0.038600 0.769486 F\n0.297093 0.801383 0.894653 F\n0.200281 0.960911 0.229673 F\n0.196979 0.635005 0.557478 F\n",
"nsites": 18,
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"elements": [
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"density": 4.17901448137966,
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"volume": 203.69717878182686,
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"formula_full": "V6 O7 F5",
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"energy": -148.01766843,
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"spacegroup": 1
},
{
"id": "mp-1290385",
"created_at": "2022-09-04T14:45:37.665346Z",
"structure_string": "Li4 Mn6 Sn2 O16\n1.0\n-2.943523 1.701505 4.804098\n6.273589 6.943346 4.992742\n-3.080292 5.262549 -0.139320\nLi Mn Sn O\n4 6 2 16\ndirect\n0.446812 0.685845 0.441398 Li\n0.927079 0.185231 0.940488 Li\n0.072907 0.814783 0.059644 Li\n0.553291 0.314227 0.558469 Li\n0.500103 0.999905 0.000373 Mn\n0.000017 0.000096 0.500142 Mn\n0.499906 0.500044 0.999783 Mn\n0.499906 0.999890 0.500327 Mn\n0.000093 0.499913 0.999781 Mn\n0.000048 0.500094 0.499433 Mn\n0.238495 0.249964 0.249673 Sn\n0.761477 0.750050 0.750588 Sn\n0.356642 0.897195 0.392364 O\n0.856186 0.398358 0.886583 O\n0.143686 0.601638 0.113040 O\n0.643215 0.102742 0.608121 O\n0.593469 0.119576 0.123226 O\n0.111072 0.608766 0.664140 O\n0.128804 0.118791 0.595105 O\n0.656315 0.618707 0.095698 O\n0.121441 0.106401 0.161332 O\n0.664479 0.618717 0.623916 O\n0.335755 0.381377 0.375600 O\n0.878536 0.893618 0.838830 O\n0.343755 0.381107 0.904018 O\n0.870966 0.881366 0.405448 O\n0.888985 0.391131 0.335430 O\n0.406560 0.880469 0.877049 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 4.458693215635224,
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"volume": 316.8621394601399,
"volume_molar": 6.81495859051326,
"formula_full": "Li4 Mn6 Sn2 O16",
"formula_reduced": "Li2Mn3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -208.2365527,
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"updated_at": "2021-11-28T01:37:02.761000Z",
"spacegroup": 15
},
{
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