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{
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"created_at": "2022-09-04T14:42:28.771895Z",
"structure_string": "Li2 Mn1 V1 P2 H2 O10\n1.0\n5.501967 -0.048545 -0.133190\n-2.159870 7.007774 0.124176\n-0.765502 -1.863735 4.752667\nLi Mn V P H O\n2 1 1 2 2 10\ndirect\n0.388208 0.825304 0.743389 Li\n0.611941 0.174716 0.256564 Li\n0.999986 0.500172 0.000438 Mn\n0.000005 0.999949 0.000029 V\n0.367056 0.233994 0.672323 P\n0.632697 0.765942 0.327614 P\n0.074581 0.345320 0.357796 H\n0.925604 0.654704 0.642154 H\n0.041300 0.719888 0.841032 O\n0.222428 0.383888 0.710430 O\n0.333379 0.662828 0.304707 O\n0.258587 0.072375 0.367138 O\n0.337925 0.115716 0.881742 O\n0.662164 0.884223 0.118349 O\n0.741549 0.927604 0.632655 O\n0.666339 0.337045 0.694953 O\n0.777621 0.616271 0.289648 O\n0.958628 0.280060 0.159040 O\n",
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{
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"structure_string": "Si3 O6\n1.0\n2.701320 0.000014 0.003502\n-1.350649 2.339421 -0.003557\n0.015941 -0.009307 15.136620\nSi O\n3 6\ndirect\n0.815480 0.000438 0.666246 Si\n0.184017 0.184029 0.000004 Si\n0.000487 0.815519 0.333750 Si\n0.851038 0.516781 0.939574 O\n0.482746 0.333154 0.606073 O\n0.516786 0.851069 0.060429 O\n0.667775 0.148468 0.273066 O\n0.148449 0.667742 0.726933 O\n0.333221 0.482800 0.393926 O\n",
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"formula_full": "Si3 O6",
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"formula_anonymous": "AB2",
"energy": -72.39502142,
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"updated_at": "2021-11-28T01:35:49.236000Z",
"spacegroup": 154
},
{
"id": "mp-1095309",
"created_at": "2022-09-04T14:42:28.781979Z",
"structure_string": "La2 As2 O8\n1.0\n-2.620821 2.620821 5.998938\n2.620821 -2.620821 5.998938\n2.620821 2.620821 -5.998938\nLa As O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 As\n0.500000 0.500000 0.000000 As\n0.303112 0.921434 0.877582 O\n0.043852 0.425530 0.122418 O\n0.175530 0.553112 0.881678 O\n0.671434 0.293852 0.118322 O\n0.446888 0.328566 0.622418 O\n0.706148 0.824470 0.377582 O\n0.574470 0.696888 0.618322 O\n0.078566 0.956148 0.381678 O\n",
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"elements": [
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"chemical_system": "As-La-O",
"density": 5.598102106748368,
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"volume": 164.81968688785471,
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"formula_reduced": "LaAsO4",
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"spacegroup": 88
},
{
"id": "mp-1221926",
"created_at": "2022-09-04T14:42:28.783386Z",
"structure_string": "Mn1 Nb8 Fe3 O24\n1.0\n5.880213 0.000000 0.000000\n0.000000 5.132622 0.000000\n0.000000 0.029931 14.530461\nMn Nb Fe O\n1 8 3 24\ndirect\n0.827455 0.500000 0.500000 Mn\n0.318513 0.502502 0.661771 Nb\n0.181060 0.001610 0.839693 Nb\n0.181060 0.998390 0.160307 Nb\n0.318513 0.497498 0.338229 Nb\n0.681479 0.995791 0.337714 Nb\n0.819429 0.497269 0.160713 Nb\n0.819429 0.502731 0.839287 Nb\n0.681479 0.004209 0.662286 Nb\n0.336537 0.500000 0.000000 Fe\n0.170009 0.000000 0.500000 Fe\n0.665751 0.000000 0.000000 Fe\n0.102881 0.678877 0.902564 O\n0.398071 0.183118 0.597165 O\n0.398071 0.816882 0.402835 O\n0.102881 0.321123 0.097436 O\n0.893788 0.821224 0.097115 O\n0.601389 0.316229 0.401039 O\n0.601389 0.683771 0.598961 O\n0.893788 0.178776 0.902885 O\n0.126778 0.669156 0.244052 O\n0.371967 0.166815 0.254123 O\n0.371967 0.833185 0.745877 O\n0.126778 0.330844 0.755948 O\n0.873421 0.832443 0.755922 O\n0.627054 0.332670 0.744713 O\n0.627054 0.667330 0.255287 O\n0.873421 0.167557 0.244078 O\n0.120530 0.655261 0.580682 O\n0.381053 0.158661 0.920001 O\n0.381053 0.841339 0.079999 O\n0.120530 0.344739 0.419318 O\n0.883795 0.849831 0.419191 O\n0.618917 0.346093 0.080617 O\n0.618917 0.653907 0.919383 O\n0.883795 0.150169 0.580809 O\n",
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"density_atomic": 0.08209009695438284,
"volume": 438.54254454109207,
"volume_molar": 7.336013701319517,
"formula_full": "Mn1 Nb8 Fe3 O24",
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"formula_anonymous": "AB3C8D24",
"energy": -333.94206033,
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"updated_at": "2021-11-28T01:35:50.873000Z",
"spacegroup": 3
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{
"id": "mp-998227",
"created_at": "2022-09-04T14:42:28.818151Z",
"structure_string": "K1 Hf1 O3\n1.0\n4.177954 0.000000 0.000000\n0.000000 4.177954 0.000000\n0.000000 0.000000 4.177954\nK Hf O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Hf\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"elements": [
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"density": 6.047336441525025,
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"updated_at": "2021-11-28T01:35:53.603000Z",
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},
{
"id": "mp-1516367",
"created_at": "2022-09-04T14:42:28.749132Z",
"structure_string": "La4 Eu8 Sb4 O24\n1.0\n8.539186 0.000000 0.000000\n0.000000 8.539186 -0.000000\n0.000000 -0.000000 8.539186\nLa Eu Sb O\n4 8 4 24\ndirect\n0.750000 0.750000 0.750000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.750000 0.250000 La\n0.250000 0.250000 0.750000 La\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 -0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.000000 0.500000 -0.000000 Eu\n0.500000 0.000000 -0.000000 Eu\n0.500000 0.500000 -0.000000 Eu\n0.500000 0.000000 0.500000 Eu\n0.000000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Sb\n0.250000 0.750000 0.750000 Sb\n0.750000 0.250000 0.750000 Sb\n0.750000 0.750000 0.250000 Sb\n0.211917 0.297510 0.478873 O\n0.211917 0.702490 0.521127 O\n0.788083 0.297510 0.521127 O\n0.788083 0.702490 0.478873 O\n0.297510 0.478873 0.211917 O\n0.702490 0.521127 0.211917 O\n0.297510 0.521127 0.788083 O\n0.702490 0.478873 0.788083 O\n0.478873 0.211917 0.297510 O\n0.521127 0.211917 0.702490 O\n0.521127 0.788083 0.297510 O\n0.478873 0.788083 0.702490 O\n0.288083 0.202490 0.021127 O\n0.288083 0.797510 0.978873 O\n0.711917 0.202490 0.978873 O\n0.711917 0.797510 0.021127 O\n0.202490 0.021127 0.288083 O\n0.797510 0.978873 0.288083 O\n0.202490 0.978873 0.711917 O\n0.797510 0.021127 0.711917 O\n0.021127 0.288083 0.202490 O\n0.978873 0.288083 0.797510 O\n0.978873 0.711917 0.202490 O\n0.021127 0.711917 0.797510 O\n",
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{
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{
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{
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{
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"id": "mp-756766",
"created_at": "2022-09-04T14:42:28.620686Z",
"structure_string": "Mn3 Fe2 Sb3 O16\n1.0\n3.014739 5.292939 0.000000\n-3.014739 5.292939 0.000000\n0.000000 0.097873 9.137371\nMn Fe Sb O\n3 2 3 16\ndirect\n0.830225 0.830225 0.214003 Mn\n0.661783 0.166191 0.710290 Mn\n0.166191 0.661783 0.710290 Mn\n0.673919 0.673919 0.498528 Fe\n0.343748 0.343748 0.990598 Fe\n0.829572 0.334719 0.211531 Sb\n0.334719 0.829572 0.211531 Sb\n0.165427 0.165427 0.711753 Sb\n0.833374 0.331113 0.604265 O\n0.518928 0.518928 0.344179 O\n0.652965 0.652965 0.087585 O\n0.009991 0.009991 0.325972 O\n0.993247 0.993247 0.814129 O\n0.331113 0.833374 0.604265 O\n0.953692 0.520938 0.334989 O\n0.520938 0.953692 0.334989 O\n0.165507 0.165507 0.094975 O\n0.836429 0.836429 0.605331 O\n0.484126 0.045291 0.835012 O\n0.045291 0.484126 0.835012 O\n0.336976 0.336976 0.600595 O\n0.670918 0.165880 0.104472 O\n0.475527 0.475527 0.826941 O\n0.165880 0.670918 0.104472 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Mn-O-Sb",
"density": 5.112325738577118,
"density_atomic": 0.08230256667546511,
"volume": 291.6069445882123,
"volume_molar": 7.317075278765561,
"formula_full": "Mn3 Fe2 Sb3 O16",
"formula_reduced": "Mn3Fe2Sb3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -177.98088034,
"energy_per_atom": -7.415870014166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.47288034,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0002035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.690000Z",
"spacegroup": 8
}
]
}