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{
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"results": [
{
"id": "mp-756606",
"created_at": "2022-09-04T14:48:30.845493Z",
"structure_string": "Li4 Fe5 Cu3 O16\n1.0\n5.912868 0.037697 0.039392\n-2.924408 5.066709 0.000296\n0.062943 0.037814 9.501970\nLi Fe Cu O\n4 5 3 16\ndirect\n0.320122 0.660322 0.895363 Li\n0.000428 0.000302 0.996923 Li\n0.012799 0.006210 0.492986 Li\n0.673641 0.336815 0.393406 Li\n0.342069 0.670968 0.491140 Fe\n0.657024 0.828624 0.214413 Fe\n0.655602 0.327938 0.990543 Fe\n0.831094 0.661586 0.715554 Fe\n0.831116 0.169466 0.715521 Fe\n0.169200 0.829290 0.212872 Cu\n0.169375 0.340163 0.212818 Cu\n0.342272 0.171203 0.711450 Cu\n0.166987 0.833885 0.596376 O\n0.044698 0.522197 0.341034 O\n0.322569 0.661396 0.107278 O\n0.008562 0.004099 0.302644 O\n0.015475 0.007627 0.807958 O\n0.167428 0.332590 0.596430 O\n0.493132 0.965868 0.342601 O\n0.493608 0.527659 0.342646 O\n0.319050 0.159577 0.099142 O\n0.679160 0.839494 0.600238 O\n0.514897 0.482129 0.842858 O\n0.514417 0.033148 0.842720 O\n0.663030 0.331516 0.603824 O\n0.816073 0.665176 0.098707 O\n0.960527 0.480247 0.841787 O\n0.815643 0.150805 0.098607 O\n",
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"formula_full": "Li4 Fe5 Cu3 O16",
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"spacegroup": 8
},
{
"id": "mp-758403",
"created_at": "2022-09-04T14:48:31.017140Z",
"structure_string": "Li2 P6 W4 O26\n1.0\n8.765218 0.000000 0.000000\n0.000000 6.887937 0.000000\n0.000000 0.686447 8.919427\nLi P W O\n2 6 4 26\ndirect\n0.142840 0.500000 0.750000 Li\n0.857160 0.500000 0.250000 Li\n0.041244 0.000000 0.750000 P\n0.958756 0.000000 0.250000 P\n0.568207 0.162450 0.838225 P\n0.431793 0.162450 0.338225 P\n0.568207 0.837550 0.661775 P\n0.431793 0.837550 0.161775 P\n0.761896 0.233581 0.518297 W\n0.238104 0.233581 0.018297 W\n0.761896 0.766419 0.981703 W\n0.238104 0.766419 0.481703 W\n0.478580 0.000000 0.750000 O\n0.671938 0.052440 0.953340 O\n0.142839 0.150459 0.822409 O\n0.521420 0.000000 0.250000 O\n0.328062 0.052440 0.453340 O\n0.944873 0.118653 0.631907 O\n0.446926 0.285115 0.907947 O\n0.857161 0.150459 0.322409 O\n0.661447 0.283591 0.719562 O\n0.055127 0.118653 0.131907 O\n0.553074 0.285115 0.407947 O\n0.338553 0.283591 0.219562 O\n0.819277 0.476741 0.467492 O\n0.819277 0.523259 0.032508 O\n0.180723 0.476741 0.967492 O\n0.180723 0.523259 0.532508 O\n0.661447 0.716409 0.780438 O\n0.446926 0.714885 0.592053 O\n0.944873 0.881347 0.868093 O\n0.338553 0.716409 0.280438 O\n0.142839 0.849541 0.677591 O\n0.553074 0.714885 0.092053 O\n0.055127 0.881347 0.368093 O\n0.671938 0.947560 0.546660 O\n0.857161 0.849541 0.177591 O\n0.328062 0.947560 0.046660 O\n",
"nsites": 38,
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"elements": [
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],
"chemical_system": "Li-O-P-W",
"density": 4.166177548807899,
"density_atomic": 0.07056587857694092,
"volume": 538.5038883710207,
"volume_molar": 8.534068988362142,
"formula_full": "Li2 P6 W4 O26",
"formula_reduced": "LiP3W2O13",
"formula_anonymous": "AB2C3D13",
"energy": -310.33382778000004,
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"updated_at": "2021-11-28T01:39:49.964000Z",
"spacegroup": 13
},
{
"id": "mp-999539",
"created_at": "2022-09-04T14:48:31.026842Z",
"structure_string": "Mn4 O4\n1.0\n-1.733344 -3.003434 -0.000003\n-5.111075 2.952070 -0.000013\n-0.000013 0.000002 -5.454520\nMn O\n4 4\ndirect\n0.499904 0.829600 0.498417 Mn\n0.500095 0.170395 0.998430 Mn\n0.999782 0.329531 0.498371 Mn\n0.000219 0.670479 0.998363 Mn\n0.000054 0.334426 0.115148 O\n0.500086 0.834389 0.115200 O\n0.499915 0.165608 0.615203 O\n0.999947 0.665573 0.615147 O\n",
"nsites": 8,
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"volume": 111.64163856787277,
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"formula_full": "Mn4 O4",
"formula_reduced": "MnO",
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"energy": -72.23203113,
"energy_per_atom": -9.02900389125,
"energy_above_hull": null,
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"energy_uncorrected": -62.81203113,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:02.590000Z",
"spacegroup": 186
},
{
"id": "mp-22235",
"created_at": "2022-09-04T14:48:30.914758Z",
"structure_string": "Cs4 Mn2 Sn2 Te8\n1.0\n0.000000 7.845293 13.134420\n3.404676 0.000000 13.134420\n3.404676 7.845293 0.000000\nCs Mn Sn Te\n4 2 2 8\ndirect\n0.815729 0.815729 0.184271 Cs\n0.184271 0.184271 0.815729 Cs\n0.434271 0.434271 0.065729 Cs\n0.065729 0.065729 0.434271 Cs\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Sn\n0.000000 0.000000 0.000000 Sn\n0.410292 0.709707 0.785405 Te\n0.094596 0.785405 0.709707 Te\n0.785405 0.094596 0.410292 Te\n0.709707 0.410292 0.094596 Te\n0.839708 0.540293 0.464595 Te\n0.155404 0.464595 0.540293 Te\n0.464595 0.155404 0.839708 Te\n0.540293 0.839708 0.155404 Te\n",
"nsites": 16,
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"elements": [
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"Sn",
"Te"
],
"chemical_system": "Cs-Mn-Sn-Te",
"density": 4.4958556549292075,
"density_atomic": 0.022803112511967608,
"volume": 701.6585999653698,
"volume_molar": 26.409292840349927,
"formula_full": "Cs4 Mn2 Sn2 Te8",
"formula_reduced": "Cs2MnSnTe4",
"formula_anonymous": "ABC2D4",
"energy": -68.12886125,
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"updated_at": "2021-11-28T01:39:57.123000Z",
"spacegroup": 70
},
{
"id": "mp-769928",
"created_at": "2022-09-04T14:48:30.914845Z",
"structure_string": "Li4 Nb1 V3 O8\n1.0\n10.578605 0.034197 0.012599\n8.862819 5.806242 0.009558\n14.148970 4.249377 2.572698\nLi Nb V O\n4 1 3 8\ndirect\n0.999919 0.000034 0.500015 Li\n0.000039 0.499985 0.499940 Li\n0.500008 0.999968 0.500075 Li\n0.500045 0.499963 0.499988 Li\n0.999766 0.000102 0.000099 Nb\n0.000154 0.500277 0.999698 V\n0.499812 0.000047 0.000129 V\n0.500195 0.499653 0.000094 V\n0.020140 0.021217 0.230672 O\n0.984458 0.497423 0.265785 O\n0.496537 0.985156 0.265676 O\n0.979774 0.978807 0.769422 O\n0.499517 0.500687 0.252833 O\n0.015677 0.502467 0.734356 O\n0.503547 0.014616 0.734189 O\n0.500410 0.499599 0.747028 O\n",
"nsites": 16,
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"elements": [
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"V",
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],
"chemical_system": "Li-Nb-O-V",
"density": 4.266684850589944,
"density_atomic": 0.10239685825439754,
"volume": 156.254794070431,
"volume_molar": 5.88117727698093,
"formula_full": "Li4 Nb1 V3 O8",
"formula_reduced": "Li4NbV3O8",
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"updated_at": "2021-11-28T01:39:55.344000Z",
"spacegroup": 12
},
{
"id": "mp-21474",
"created_at": "2022-09-04T14:48:31.528576Z",
"structure_string": "Eu1 Mn2 P2\n1.0\n1.882719 -3.260965 0.000000\n1.882719 3.260965 0.000000\n0.000000 0.000000 6.798409\nEu Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.618233 Mn\n0.333333 0.666667 0.381767 Mn\n0.666667 0.333333 0.292949 P\n0.333333 0.666667 0.707051 P\n",
"nsites": 5,
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],
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"density": 6.440808719933499,
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"formula_full": "Eu1 Mn2 P2",
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"spacegroup": 164
},
{
"id": "mp-1247471",
"created_at": "2022-09-04T14:48:31.565562Z",
"structure_string": "Fe2 Re6 N12\n1.0\n4.796711 0.000000 -0.200853\n0.000000 5.290984 0.000000\n-0.333658 0.000000 7.606994\nFe Re N\n2 6 12\ndirect\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.463787 0.583239 0.261805 Re\n0.963787 0.916761 0.761805 Re\n0.536213 0.416761 0.738195 Re\n0.036213 0.083239 0.238195 Re\n0.000000 0.500000 0.500000 Re\n0.500000 0.000000 0.000000 Re\n0.168409 0.820439 0.412072 N\n0.668409 0.679561 0.912072 N\n0.831591 0.179561 0.587928 N\n0.331591 0.320439 0.087928 N\n0.168890 0.802818 0.087681 N\n0.668890 0.697182 0.587681 N\n0.831110 0.197182 0.912319 N\n0.331110 0.302818 0.412319 N\n0.833838 0.430183 0.240791 N\n0.333838 0.069817 0.740791 N\n0.166162 0.569817 0.759209 N\n0.666162 0.930183 0.259209 N\n",
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"elements": [
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],
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"volume": 192.7057620433905,
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"formula_full": "Fe2 Re6 N12",
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"formula_anonymous": "AB3C6",
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{
"id": "mp-600233",
"created_at": "2022-09-04T14:48:30.903690Z",
"structure_string": "Co4 H56 C12 N4 Cl12 O8\n1.0\n7.281171 0.000000 0.000000\n0.000000 8.245992 0.000000\n0.000000 0.000000 16.876708\nCo H C N Cl O\n4 56 12 4 12 8\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.074075 0.688772 0.961176 H\n0.573913 0.694124 0.715469 H\n0.461912 0.788502 0.310607 H\n0.750000 0.744534 0.371214 H\n0.750000 0.755466 0.871214 H\n0.461912 0.711498 0.810607 H\n0.925925 0.311228 0.038824 H\n0.873859 0.491095 0.865954 H\n0.926087 0.805876 0.215469 H\n0.538088 0.288502 0.189393 H\n0.250000 0.543777 0.224962 H\n0.126141 0.991095 0.634046 H\n0.038088 0.711498 0.810607 H\n0.079727 0.117285 0.230363 H\n0.373859 0.991095 0.634046 H\n0.574075 0.188772 0.538824 H\n0.961912 0.288502 0.189393 H\n0.425925 0.811228 0.461176 H\n0.574075 0.311228 0.038824 H\n0.073913 0.305876 0.284531 H\n0.038088 0.788502 0.310607 H\n0.100557 0.314107 0.983772 H\n0.920273 0.617285 0.269637 H\n0.626141 0.008905 0.365954 H\n0.750000 0.456223 0.775038 H\n0.961912 0.211498 0.689393 H\n0.750000 0.043777 0.275038 H\n0.538088 0.211498 0.689393 H\n0.250000 0.255466 0.628786 H\n0.579727 0.882715 0.769637 H\n0.079727 0.382715 0.730363 H\n0.579727 0.617285 0.269637 H\n0.626141 0.491095 0.865954 H\n0.925925 0.188772 0.538824 H\n0.074075 0.811228 0.461176 H\n0.926087 0.694124 0.715469 H\n0.425925 0.688772 0.961176 H\n0.073913 0.194124 0.784531 H\n0.250000 0.956223 0.724962 H\n0.899443 0.814107 0.516228 H\n0.420273 0.117285 0.230363 H\n0.100557 0.185893 0.483772 H\n0.600557 0.814107 0.516228 H\n0.920273 0.882715 0.769637 H\n0.250000 0.244534 0.128786 H\n0.873859 0.008905 0.365954 H\n0.600557 0.685893 0.016228 H\n0.426087 0.194124 0.784531 H\n0.399443 0.185893 0.483772 H\n0.899443 0.685893 0.016228 H\n0.126141 0.508905 0.134046 H\n0.373859 0.508905 0.134046 H\n0.573913 0.805876 0.215469 H\n0.426087 0.305876 0.284531 H\n0.420273 0.382715 0.730363 H\n0.399443 0.314107 0.983772 H\n0.421465 0.250502 0.725565 C\n0.921465 0.749498 0.274435 C\n0.750000 0.520414 0.831958 C\n0.921465 0.750502 0.774435 C\n0.250000 0.020414 0.668042 C\n0.250000 0.479586 0.168042 C\n0.421465 0.249498 0.225565 C\n0.578535 0.749498 0.274435 C\n0.750000 0.979586 0.331958 C\n0.578535 0.750502 0.774435 C\n0.078535 0.250502 0.725565 C\n0.078535 0.249498 0.225565 C\n0.250000 0.198632 0.683873 N\n0.750000 0.801368 0.316127 N\n0.750000 0.698632 0.816127 N\n0.250000 0.301368 0.183873 N\n0.250000 0.002041 0.418162 Cl\n0.750000 0.502041 0.081838 Cl\n0.750000 0.435285 0.404820 Cl\n0.750000 0.064715 0.904820 Cl\n0.250000 0.494391 0.403080 Cl\n0.250000 0.935285 0.095180 Cl\n0.250000 0.564715 0.595180 Cl\n0.750000 0.505609 0.596920 Cl\n0.250000 0.005609 0.903080 Cl\n0.750000 0.994391 0.096920 Cl\n0.750000 0.997959 0.581838 Cl\n0.250000 0.497959 0.918162 Cl\n0.537652 0.748498 0.475072 O\n0.962348 0.751502 0.975072 O\n0.037652 0.248498 0.024928 O\n0.037652 0.251502 0.524928 O\n0.537652 0.751502 0.975072 O\n0.462348 0.248498 0.024928 O\n0.962348 0.748498 0.475072 O\n0.462348 0.251502 0.524928 O\n",
"nsites": 96,
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"elements": [
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],
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"volume": 1013.2856122917757,
"volume_molar": 6.3564047784415205,
"formula_full": "Co4 H56 C12 N4 Cl12 O8",
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"updated_at": "2021-11-28T01:39:54.248000Z",
"spacegroup": 62
},
{
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