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{
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{
"id": "mp-772581",
"created_at": "2022-09-04T14:44:25.222035Z",
"structure_string": "Li2 Cr12 O22\n1.0\n2.910571 -5.041256 0.000000\n2.910571 5.041256 0.000000\n0.000000 0.000000 12.937407\nLi Cr O\n2 12 22\ndirect\n0.333333 0.666667 0.259354 Li\n0.666667 0.333333 0.759354 Li\n0.998901 0.499451 0.999350 Cr\n0.333333 0.666667 0.749371 Cr\n0.000000 0.000000 0.144823 Cr\n0.000000 0.000000 0.353881 Cr\n0.000000 0.000000 0.644823 Cr\n0.000000 0.000000 0.853881 Cr\n0.500549 0.001099 0.999350 Cr\n0.500549 0.499451 0.999350 Cr\n0.499451 0.500549 0.499350 Cr\n0.666667 0.333333 0.249371 Cr\n0.499451 0.998901 0.499350 Cr\n0.001099 0.500549 0.499350 Cr\n0.152360 0.847640 0.749223 O\n0.174719 0.825281 0.420211 O\n0.174090 0.825910 0.077726 O\n0.333333 0.666667 0.586852 O\n0.333333 0.666667 0.912023 O\n0.174719 0.349437 0.420211 O\n0.152360 0.304721 0.749223 O\n0.174090 0.348181 0.077726 O\n0.304721 0.152360 0.249223 O\n0.651819 0.825910 0.077726 O\n0.650563 0.825281 0.420211 O\n0.349437 0.174719 0.920211 O\n0.348181 0.174090 0.577726 O\n0.695279 0.847640 0.749223 O\n0.825281 0.650563 0.920211 O\n0.666667 0.333333 0.086852 O\n0.666667 0.333333 0.412023 O\n0.847640 0.695279 0.249223 O\n0.825910 0.651819 0.577726 O\n0.825910 0.174090 0.577726 O\n0.825281 0.174719 0.920211 O\n0.847640 0.152360 0.249223 O\n",
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{
"id": "mp-1187902",
"created_at": "2022-09-04T14:44:25.228515Z",
"structure_string": "Yb4 Mg2\n1.0\n1.949208 6.831976 0.000000\n-1.949208 6.831976 0.000000\n0.000000 2.308672 7.751293\nYb Mg\n4 2\ndirect\n0.023048 0.023048 0.760658 Yb\n0.319228 0.319228 0.631636 Yb\n0.680772 0.680772 0.368364 Yb\n0.976952 0.976952 0.239342 Yb\n0.333030 0.333030 0.043513 Mg\n0.666970 0.666970 0.956487 Mg\n",
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"elements": [
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"volume": 206.4470428753472,
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"updated_at": "2021-11-28T01:36:38.097000Z",
"spacegroup": 12
},
{
"id": "mp-1217282",
"created_at": "2022-09-04T14:44:25.234186Z",
"structure_string": "Th4 Ag1 Pd1\n1.0\n-3.727311 3.727311 2.980802\n3.727311 -3.727311 2.980802\n3.727311 3.727311 -2.980802\nTh Ag Pd\n4 1 1\ndirect\n0.409380 0.909380 0.818761 Th\n0.090620 0.590620 0.181239 Th\n0.590620 0.409380 0.500000 Th\n0.909380 0.090620 0.500000 Th\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 6,
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"density": 11.45244679948245,
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"formula_full": "Th4 Ag1 Pd1",
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"updated_at": "2021-11-28T01:36:33.931000Z",
"spacegroup": 97
},
{
"id": "mp-1047397",
"created_at": "2022-09-04T14:44:25.219220Z",
"structure_string": "Ca2 Sn4 O8\n1.0\n1.660719 -5.464284 0.000000\n1.660719 5.464284 0.000000\n0.000000 0.000000 11.073968\nCa Sn O\n2 4 8\ndirect\n0.609830 0.390170 0.750000 Ca\n0.390170 0.609830 0.250000 Ca\n0.131464 0.868536 0.073001 Sn\n0.868536 0.131464 0.926999 Sn\n0.131464 0.868536 0.426999 Sn\n0.868536 0.131464 0.573001 Sn\n0.773322 0.226678 0.388812 O\n0.226678 0.773322 0.611188 O\n0.226678 0.773322 0.888812 O\n0.773322 0.226678 0.111188 O\n0.043944 0.956056 0.250000 O\n0.956056 0.043944 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Ca-O-Sn",
"density": 5.642889267449277,
"density_atomic": 0.06965709494175466,
"volume": 200.98455170584438,
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"formula_full": "Ca2 Sn4 O8",
"formula_reduced": "Ca(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -89.01040311999999,
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{
"id": "mp-569423",
"created_at": "2022-09-04T14:44:25.283106Z",
"structure_string": "Ga6\n1.0\n-3.044339 3.044339 3.044339\n3.044339 -3.044339 3.044339\n3.044339 3.044339 -3.044339\nGa\n6\ndirect\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.250000 0.625000 0.375000 Ga\n0.875000 0.125000 0.750000 Ga\n0.625000 0.375000 0.250000 Ga\n0.125000 0.750000 0.875000 Ga\n",
"nsites": 6,
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"elements": [
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"density": 6.155132240124962,
"density_atomic": 0.05316333599996591,
"volume": 112.85973476163812,
"volume_molar": 11.327620147847496,
"formula_full": "Ga6",
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"energy": -18.10051829,
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"updated_at": "2021-11-28T01:36:38.156000Z",
"spacegroup": 220
},
{
"id": "mp-1079032",
"created_at": "2022-09-04T14:44:25.291855Z",
"structure_string": "Ag2 I1 O6\n1.0\n5.142595 -2.873628 0.000000\n5.142595 2.873628 0.000000\n3.536841 0.000000 4.711133\nAg I O\n2 1 6\ndirect\n0.209492 0.209492 0.209492 Ag\n0.790508 0.790508 0.790508 Ag\n0.000000 0.000000 0.000000 I\n0.074547 0.819133 0.347454 O\n0.347454 0.074547 0.819133 O\n0.819133 0.347454 0.074547 O\n0.925453 0.180867 0.652546 O\n0.652546 0.925453 0.180867 O\n0.180867 0.652546 0.925453 O\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Ag-I-O",
"density": 5.2310201967361225,
"density_atomic": 0.06463597121747269,
"volume": 139.24135168819245,
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"formula_full": "Ag2 I1 O6",
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"formula_anonymous": "AB2C6",
"energy": -40.44874226,
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},
{
"id": "mp-864946",
"created_at": "2022-09-04T14:44:25.253075Z",
"structure_string": "Mn1 Cu1 Pd2\n1.0\n0.000000 3.062437 3.062437\n3.062437 0.000000 3.062437\n3.062437 3.062437 0.000000\nMn Cu Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Cu\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
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"elements": [
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"Cu",
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"chemical_system": "Cu-Mn-Pd",
"density": 9.577905923351654,
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"volume": 57.44225562761738,
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"formula_full": "Mn1 Cu1 Pd2",
"formula_reduced": "MnCuPd2",
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"energy": -24.51301451,
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"spacegroup": 225
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{
"id": "mp-1216522",
"created_at": "2022-09-04T14:44:25.283750Z",
"structure_string": "V3 Ni1 O6\n1.0\n4.885265 -2.535316 0.000000\n4.885265 2.535316 0.000000\n3.569507 0.000000 4.189542\nV Ni O\n3 1 6\ndirect\n0.649434 0.649434 0.649434 V\n0.850212 0.850212 0.850212 V\n0.348991 0.348991 0.348991 V\n0.148078 0.148078 0.148078 Ni\n0.938961 0.565911 0.251571 O\n0.251571 0.938961 0.565911 O\n0.565911 0.251571 0.938961 O\n0.739396 0.052937 0.454511 O\n0.454511 0.739396 0.052937 O\n0.052937 0.454511 0.739396 O\n",
"nsites": 10,
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"elements": [
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"density": 4.920368678383114,
"density_atomic": 0.0963569914718053,
"volume": 103.78074125452605,
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"formula_full": "V3 Ni1 O6",
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{
"id": "mp-1192952",
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"structure_string": "La2 Be2 Cu24\n1.0\n0.000000 5.723331 5.723331\n5.723331 0.000000 5.723331\n5.723331 5.723331 0.000000\nLa Be Cu\n2 2 24\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.791694 0.561212 0.208306 Cu\n0.208306 0.438788 0.791694 Cu\n0.561212 0.791694 0.438788 Cu\n0.438788 0.208306 0.561212 Cu\n0.291694 0.938788 0.708306 Cu\n0.708306 0.061212 0.291694 Cu\n0.938788 0.291694 0.061212 Cu\n0.061212 0.708306 0.938788 Cu\n0.208306 0.791694 0.561212 Cu\n0.791694 0.208306 0.438788 Cu\n0.438788 0.561212 0.791694 Cu\n0.561212 0.438788 0.208306 Cu\n0.708306 0.291694 0.938788 Cu\n0.291694 0.708306 0.061212 Cu\n0.061212 0.938788 0.291694 Cu\n0.938788 0.061212 0.708306 Cu\n0.561212 0.208306 0.791694 Cu\n0.438788 0.791694 0.208306 Cu\n0.791694 0.438788 0.561212 Cu\n0.208306 0.561212 0.438788 Cu\n0.938788 0.708306 0.291694 Cu\n0.061212 0.291694 0.708306 Cu\n0.291694 0.061212 0.938788 Cu\n0.708306 0.938788 0.061212 Cu\n",
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{
"id": "mp-1191064",
"created_at": "2022-09-04T14:44:25.380008Z",
"structure_string": "Fe4 N2 O16\n1.0\n9.744825 0.000000 0.000000\n0.000000 2.955943 0.000000\n0.000000 0.003668 9.625904\nFe N O\n4 2 16\ndirect\n0.906380 0.057281 0.498953 Fe\n0.093620 0.057281 0.998953 Fe\n0.847510 0.556845 0.770685 Fe\n0.152490 0.556845 0.270685 Fe\n0.608704 0.111012 0.166890 N\n0.391296 0.111012 0.666890 N\n0.059615 0.056382 0.363893 O\n0.940385 0.056382 0.863893 O\n0.774532 0.057823 0.659971 O\n0.225468 0.057823 0.159971 O\n0.982106 0.557684 0.610031 O\n0.017894 0.557684 0.110031 O\n0.825018 0.558865 0.412172 O\n0.174982 0.558865 0.912172 O\n0.574882 0.272932 0.282047 O\n0.425118 0.272932 0.782047 O\n0.732230 0.045251 0.139875 O\n0.267770 0.045251 0.639875 O\n0.518004 0.016065 0.080051 O\n0.481996 0.016065 0.580051 O\n0.701932 0.556860 0.872432 O\n0.298068 0.556860 0.372432 O\n",
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{
"id": "mp-1211115",
"created_at": "2022-09-04T14:44:25.257448Z",
"structure_string": "Li2 Ca4 Te2 O12\n1.0\n5.762055 0.000000 0.000000\n0.000000 5.562172 0.000000\n0.000000 5.409046 7.779911\nLi Ca Te O\n2 4 2 12\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.058108 0.728588 0.755582 Ca\n0.941892 0.271412 0.244418 Ca\n0.558108 0.271412 0.744418 Ca\n0.441892 0.728588 0.255582 Ca\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.313196 0.670986 0.545299 O\n0.686804 0.329014 0.454701 O\n0.813196 0.329014 0.954701 O\n0.186804 0.670986 0.045299 O\n0.465841 0.856621 0.739958 O\n0.534159 0.143379 0.260042 O\n0.965841 0.143379 0.760042 O\n0.034159 0.856621 0.239958 O\n0.778453 0.762931 0.554757 O\n0.221547 0.237069 0.445243 O\n0.278453 0.237069 0.945243 O\n0.721547 0.762931 0.054757 O\n",
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{
"id": "mp-1196379",
"created_at": "2022-09-04T14:44:25.273893Z",
"structure_string": "Ce8 Mo8 Cl8 O32\n1.0\n5.935484 0.000000 0.000000\n0.000000 7.550125 0.000000\n0.000000 0.075590 19.662388\nCe Mo Cl O\n8 8 8 32\ndirect\n0.694609 0.370851 0.107993 Ce\n0.194609 0.129149 0.892007 Ce\n0.305391 0.629149 0.892007 Ce\n0.805391 0.870851 0.107993 Ce\n0.695671 0.381232 0.608127 Ce\n0.195671 0.118768 0.391873 Ce\n0.304329 0.618768 0.391873 Ce\n0.804329 0.881232 0.608127 Ce\n0.752223 0.381527 0.822631 Mo\n0.252223 0.118473 0.177369 Mo\n0.247777 0.618473 0.177369 Mo\n0.747777 0.881527 0.822631 Mo\n0.751838 0.370102 0.322534 Mo\n0.251838 0.129898 0.677466 Mo\n0.248162 0.629898 0.677466 Mo\n0.748162 0.870102 0.322534 Mo\n0.768578 0.126848 0.993634 Cl\n0.268578 0.373152 0.006366 Cl\n0.231422 0.873152 0.006366 Cl\n0.731422 0.626848 0.993634 Cl\n0.768554 0.126694 0.493720 Cl\n0.268554 0.373306 0.506280 Cl\n0.231446 0.873306 0.506280 Cl\n0.731446 0.626694 0.493720 Cl\n0.762480 0.384179 0.733142 O\n0.262480 0.115821 0.266858 O\n0.237520 0.615821 0.266858 O\n0.737520 0.884179 0.733142 O\n0.844210 0.130537 0.837438 O\n0.344210 0.369463 0.162562 O\n0.155790 0.869463 0.162562 O\n0.655790 0.630537 0.837438 O\n0.969501 0.160183 0.132461 O\n0.469501 0.339817 0.867539 O\n0.030499 0.839817 0.867539 O\n0.530499 0.660183 0.132461 O\n0.531660 0.080826 0.129094 O\n0.031660 0.419174 0.870906 O\n0.468340 0.919174 0.870906 O\n0.968340 0.580826 0.129094 O\n0.760684 0.371729 0.233244 O\n0.260684 0.128271 0.766756 O\n0.239316 0.628271 0.766756 O\n0.739316 0.871729 0.233244 O\n0.845831 0.119690 0.337392 O\n0.345831 0.380310 0.662608 O\n0.154169 0.880310 0.662608 O\n0.654169 0.619690 0.337392 O\n0.969157 0.171835 0.632428 O\n0.469157 0.328165 0.367572 O\n0.030843 0.828165 0.367572 O\n0.530843 0.671835 0.632428 O\n0.531155 0.090852 0.629162 O\n0.031155 0.409148 0.370838 O\n0.468845 0.909148 0.370838 O\n0.968845 0.590852 0.629162 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ce",
"Mo",
"Cl",
"O"
],
"chemical_system": "Ce-Cl-Mo-O",
"density": 5.058172196597669,
"density_atomic": 0.06355379440144951,
"volume": 881.1432980109016,
"volume_molar": 9.475658875629067,
"formula_full": "Ce8 Mo8 Cl8 O32",
"formula_reduced": "CeMoClO4",
"formula_anonymous": "ABCD4",
"energy": -456.19172542000007,
"energy_per_atom": -8.14628081107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.67972542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000127,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.038000Z",
"spacegroup": 14
}
]
}