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{
"id": "mp-773146",
"created_at": "2022-09-04T14:40:41.157482Z",
"structure_string": "Li8 Cu4 P4 O16\n1.0\n5.428599 0.000000 0.000000\n-0.036432 6.187941 0.000000\n-0.005416 -0.005815 10.088054\nLi Cu P O\n8 4 4 16\ndirect\n0.152285 0.000497 0.747006 Li\n0.156026 0.000775 0.245757 Li\n0.329062 0.754368 0.494990 Li\n0.326380 0.752736 0.998467 Li\n0.672630 0.745913 0.244957 Li\n0.846226 0.499984 0.997407 Li\n0.846238 0.499208 0.494827 Li\n0.674911 0.253772 0.244710 Li\n0.659635 0.744678 0.753231 Cu\n0.659052 0.256248 0.749430 Cu\n0.340431 0.242808 0.496219 Cu\n0.332128 0.243952 0.999147 Cu\n0.828202 0.995822 0.006151 P\n0.829906 0.995327 0.492320 P\n0.171743 0.504919 0.249504 P\n0.170909 0.505243 0.748171 P\n0.839603 0.999736 0.647651 O\n0.099935 0.986407 0.438924 O\n0.828103 0.998691 0.159858 O\n0.095416 0.986319 0.948537 O\n0.683357 0.792028 0.443157 O\n0.680541 0.790786 0.958320 O\n0.312395 0.708534 0.195241 O\n0.303862 0.711146 0.691526 O\n0.165152 0.513154 0.902532 O\n0.905695 0.501944 0.688484 O\n0.170978 0.511821 0.404641 O\n0.900645 0.501470 0.197653 O\n0.299004 0.290699 0.702680 O\n0.311638 0.294576 0.205482 O\n0.704712 0.206856 0.439532 O\n0.703200 0.209584 0.956082 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.379118470666977,
"density_atomic": 0.09442970946542054,
"volume": 338.87640003507755,
"volume_molar": 6.377379316416582,
"formula_full": "Li8 Cu4 P4 O16",
"formula_reduced": "Li2CuPO4",
"formula_anonymous": "ABC2D4",
"energy": -205.79847456,
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"total_magnetization": 6.13e-05,
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"updated_at": "2021-11-28T01:35:07.067000Z",
"spacegroup": 1
},
{
"id": "mp-1223108",
"created_at": "2022-09-04T14:40:41.160317Z",
"structure_string": "Li2 U8 As6 O40\n1.0\n-3.652260 3.652260 17.222154\n3.652260 -3.652260 17.222154\n3.652260 3.652260 -17.222154\nLi U As O\n2 8 6 40\ndirect\n0.547564 0.047564 0.500000 Li\n0.797564 0.797564 0.000000 Li\n0.529504 0.529504 0.000000 U\n0.279504 0.779504 0.500000 U\n0.970605 0.470605 0.500000 U\n0.220605 0.220605 0.000000 U\n0.653837 0.653837 0.000000 U\n0.403837 0.903837 0.500000 U\n0.846075 0.346075 0.500000 U\n0.096075 0.096075 0.000000 U\n0.432601 0.432601 0.000000 As\n0.182601 0.682601 0.500000 As\n0.067752 0.567752 0.500000 As\n0.317752 0.317752 0.000000 As\n0.626758 0.126758 0.500000 As\n0.876758 0.876758 0.000000 As\n0.290607 0.466299 0.824308 O\n0.641990 0.466299 0.175692 O\n0.216299 0.540607 0.324308 O\n0.216299 0.891990 0.675692 O\n0.214617 0.535008 0.679608 O\n0.855400 0.535008 0.320392 O\n0.285008 0.464617 0.179608 O\n0.285008 0.105400 0.820392 O\n0.404873 0.597553 0.192680 O\n0.347553 0.654873 0.692680 O\n0.962193 0.654873 0.307320 O\n0.404873 0.212193 0.807320 O\n0.095010 0.401032 0.306022 O\n0.151032 0.345010 0.806022 O\n0.538989 0.345010 0.193978 O\n0.095010 0.788989 0.693978 O\n0.597173 0.597173 0.000000 O\n0.347173 0.847173 0.500000 O\n0.901345 0.401345 0.500000 O\n0.151345 0.151345 0.000000 O\n0.654229 0.960053 0.305823 O\n0.710053 0.904229 0.805823 O\n0.098406 0.904229 0.194177 O\n0.654229 0.348406 0.694177 O\n0.844685 0.028508 0.183823 O\n0.778508 0.094685 0.683823 O\n0.410861 0.094685 0.316177 O\n0.844685 0.660861 0.816177 O\n0.706322 0.706322 0.000000 O\n0.456322 0.956322 0.500000 O\n0.793759 0.293759 0.500000 O\n0.043759 0.043759 0.000000 O\n0.529467 0.280829 0.751363 O\n0.030829 0.779467 0.251363 O\n0.528104 0.779467 0.748637 O\n0.529467 0.778104 0.248637 O\n0.970781 0.715343 0.744562 O\n0.465343 0.220781 0.244562 O\n0.976219 0.220781 0.755438 O\n0.970781 0.226219 0.255438 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"U",
"As",
"O"
],
"chemical_system": "As-Li-O-U",
"density": 5.43501899739488,
"density_atomic": 0.06094206886433135,
"volume": 918.9054629022631,
"volume_molar": 9.88174650487569,
"formula_full": "Li2 U8 As6 O40",
"formula_reduced": "LiU4As3O20",
"formula_anonymous": "AB3C4D20",
"energy": -477.89429583,
"energy_per_atom": -8.533826711249999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -450.41429583,
"band_gap": 1.8788,
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"total_magnetization": 0.018841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.338000Z",
"spacegroup": 109
},
{
"id": "mp-1226849",
"created_at": "2022-09-04T14:40:41.170582Z",
"structure_string": "Cd1 In3 Te4 As1\n1.0\n0.011248 -0.016194 -6.397863\n6.426990 -3.185097 -3.218187\n-3.196055 -6.305244 3.188214\nCd In Te As\n1 3 4 1\ndirect\n0.001603 0.008861 0.004625 Cd\n0.581542 0.206734 0.387281 In\n0.209491 0.395990 0.815731 In\n0.811402 0.590215 0.193764 In\n0.355563 0.703856 0.878437 Te\n0.973799 0.894442 0.323859 Te\n0.537836 0.081292 0.689994 Te\n0.730701 0.520410 0.508273 Te\n0.148063 0.298201 0.098035 As\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Cd",
"In",
"Te",
"As"
],
"chemical_system": "As-Cd-In-Te",
"density": 5.337761037467043,
"density_atomic": 0.027759206930679056,
"volume": 324.21675527240427,
"volume_molar": 21.694210411121002,
"formula_full": "Cd1 In3 Te4 As1",
"formula_reduced": "CdIn3Te4As",
"formula_anonymous": "ABC3D4",
"energy": -31.10069319,
"energy_per_atom": -3.455632576666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -29.41269319,
"band_gap": 0.5664000000000002,
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"total_magnetization": 0.0003646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.140000Z",
"spacegroup": 1
},
{
"id": "mp-1280464",
"created_at": "2022-09-04T14:40:41.178626Z",
"structure_string": "Co2 H2 O4\n1.0\n-2.867355 -0.022981 0.937745\n1.547816 -2.537685 -0.037399\n4.162385 2.677738 8.079184\nCo H O\n2 2 4\ndirect\n0.000042 0.499957 0.499971 Co\n0.999957 0.000036 0.000028 Co\n0.507609 0.245128 0.777562 H\n0.492379 0.754895 0.222468 H\n0.391558 0.203120 0.598883 O\n0.420856 0.718686 0.114628 O\n0.579056 0.281378 0.885398 O\n0.608543 0.796800 0.401064 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Co",
"H",
"O"
],
"chemical_system": "Co-H-O",
"density": 4.20674361677193,
"density_atomic": 0.110218055778207,
"volume": 72.58338884237341,
"volume_molar": 5.463842305582326,
"formula_full": "Co2 H2 O4",
"formula_reduced": "CoHO2",
"formula_anonymous": "ABC2",
"energy": -50.47809778,
"energy_per_atom": -6.3097622225,
"energy_above_hull": null,
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"energy_uncorrected": -44.45409778,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.0010755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.675000Z",
"spacegroup": 166
},
{
"id": "mp-864949",
"created_at": "2022-09-04T14:40:41.158301Z",
"structure_string": "Mn1 Ga1 Rh2\n1.0\n0.000000 3.035366 3.035366\n3.035366 0.000000 3.035366\n3.035366 3.035366 0.000000\nMn Ga Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Ga",
"Rh"
],
"chemical_system": "Ga-Mn-Rh",
"density": 9.811166235195396,
"density_atomic": 0.07151494355115476,
"volume": 55.93236603953681,
"volume_molar": 8.42081453324836,
"formula_full": "Mn1 Ga1 Rh2",
"formula_reduced": "MnGaRh2",
"formula_anonymous": "ABC2",
"energy": -29.03545395,
"energy_per_atom": -7.2588634875,
"energy_above_hull": null,
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"energy_uncorrected": -29.03545395,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.313000Z",
"spacegroup": 225
},
{
"id": "mp-1206096",
"created_at": "2022-09-04T14:40:41.162309Z",
"structure_string": "K2 Sb6\n1.0\n2.766539 -4.791786 0.000000\n2.766539 4.791786 0.000000\n0.000000 0.000000 9.798873\nK Sb\n2 6\ndirect\n0.333333 0.666667 0.250000 K\n0.666667 0.333333 0.750000 K\n0.333333 0.666667 0.598560 Sb\n0.666667 0.333333 0.401440 Sb\n0.666667 0.333333 0.098560 Sb\n0.333333 0.666667 0.901440 Sb\n0.000000 0.000000 0.250000 Sb\n0.000000 0.000000 0.750000 Sb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"K",
"Sb"
],
"chemical_system": "K-Sb",
"density": 5.169238848000679,
"density_atomic": 0.03079283332016397,
"volume": 259.8007113155575,
"volume_molar": 19.556955663630152,
"formula_full": "K2 Sb6",
"formula_reduced": "KSb3",
"formula_anonymous": "AB3",
"energy": -26.06030059,
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"energy_uncorrected": -24.90830059,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:06.051000Z",
"spacegroup": 194
},
{
"id": "mp-26907",
"created_at": "2022-09-04T14:40:41.173797Z",
"structure_string": "Li2 Cr2 P8 O24\n1.0\n5.660470 4.018172 0.000000\n-5.660470 4.018172 0.000000\n0.000000 0.328270 9.534362\nLi Cr P O\n2 2 8 24\ndirect\n0.166628 0.833372 0.250000 Li\n0.833372 0.166628 0.750000 Li\n0.113207 0.886793 0.750000 Cr\n0.886793 0.113207 0.250000 Cr\n0.376763 0.731056 0.963550 P\n0.268944 0.623237 0.536450 P\n0.802358 0.722500 0.026090 P\n0.731056 0.376763 0.463550 P\n0.623237 0.268944 0.036450 P\n0.197642 0.277500 0.973910 P\n0.277500 0.197642 0.473910 P\n0.722500 0.802358 0.526090 P\n0.500557 0.694774 0.595891 O\n0.710382 0.267608 0.894955 O\n0.289618 0.732392 0.105045 O\n0.898578 0.859530 0.146151 O\n0.873433 0.353224 0.347471 O\n0.058729 0.286650 0.094875 O\n0.732392 0.289618 0.605045 O\n0.694774 0.500557 0.095891 O\n0.499443 0.305226 0.404109 O\n0.213372 0.377789 0.538545 O\n0.713350 0.941271 0.405125 O\n0.646776 0.126567 0.152529 O\n0.101422 0.140470 0.853849 O\n0.353224 0.873433 0.847471 O\n0.859530 0.898578 0.646151 O\n0.786628 0.622211 0.461455 O\n0.286650 0.058729 0.594875 O\n0.140470 0.101422 0.353849 O\n0.305226 0.499443 0.904109 O\n0.267608 0.710382 0.394955 O\n0.377789 0.213372 0.038545 O\n0.941271 0.713350 0.905125 O\n0.126567 0.646776 0.652529 O\n0.622211 0.786628 0.961455 O\n",
"nsites": 36,
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"elements": [
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"Cr",
"P",
"O"
],
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"density": 2.870152241841968,
"density_atomic": 0.08300415866703477,
"volume": 433.71320880934917,
"volume_molar": 7.255227758114368,
"formula_full": "Li2 Cr2 P8 O24",
"formula_reduced": "LiCr(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -278.84857448,
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"energy_above_hull": null,
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"energy_uncorrected": -258.36257448,
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"updated_at": "2021-11-28T01:35:07.128000Z",
"spacegroup": 15
},
{
"id": "mp-1418671",
"created_at": "2022-09-04T14:40:41.175289Z",
"structure_string": "K2 Mg1 Mo2 H4 O10\n1.0\n6.008962 0.000000 0.000000\n-2.140490 6.190665 0.000000\n-0.938111 -3.395066 7.134261\nK Mg Mo H O\n2 1 2 4 10\ndirect\n0.084355 0.456545 0.246308 K\n0.915645 0.543455 0.753692 K\n0.000000 0.000000 0.000000 Mg\n0.571973 0.904573 0.760776 Mo\n0.428027 0.095427 0.239224 Mo\n0.637638 0.582157 0.284391 H\n0.362362 0.417843 0.715609 H\n0.748392 0.751294 0.376266 H\n0.251608 0.248706 0.623734 H\n0.740116 0.202572 0.620550 O\n0.259884 0.797428 0.379450 O\n0.620180 0.733402 0.616489 O\n0.379820 0.266598 0.383511 O\n0.705570 0.841123 0.921365 O\n0.294430 0.158877 0.078635 O\n0.219200 0.818792 0.890094 O\n0.780800 0.181208 0.109906 O\n0.795696 0.720835 0.257678 O\n0.204304 0.279165 0.742322 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"K",
"Mg",
"Mo",
"H",
"O"
],
"chemical_system": "H-K-Mg-Mo-O",
"density": 2.86823628005777,
"density_atomic": 0.07159255246924932,
"volume": 265.3907333190969,
"volume_molar": 8.411686065511704,
"formula_full": "K2 Mg1 Mo2 H4 O10",
"formula_reduced": "K2MgMo2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -85.3264205,
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"updated_at": "2021-11-28T01:35:02.996000Z",
"spacegroup": 2
},
{
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{
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