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{
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"results": [
{
"id": "mp-5083",
"created_at": "2022-09-04T14:45:39.252583Z",
"structure_string": "Er1 Cu2 Ge2\n1.0\n-2.011754 2.011754 5.183127\n2.011754 -2.011754 5.183127\n2.011754 2.011754 -5.183127\nEr Cu Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.618181 0.618181 0.000000 Ge\n0.381819 0.381819 0.000000 Ge\n",
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{
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"structure_string": "Na4 V8 O20\n1.0\n3.675158 0.000000 0.000000\n0.000000 9.941424 0.000000\n0.000000 0.000000 12.221977\nNa V O\n4 8 20\ndirect\n0.250000 0.158077 0.730321 Na\n0.750000 0.341923 0.230321 Na\n0.250000 0.658077 0.769679 Na\n0.750000 0.841923 0.269679 Na\n0.250000 0.067420 0.087844 V\n0.750000 0.122379 0.496434 V\n0.250000 0.377621 0.996434 V\n0.750000 0.432580 0.587844 V\n0.250000 0.567420 0.412156 V\n0.750000 0.622379 0.003566 V\n0.250000 0.877621 0.503566 V\n0.750000 0.932580 0.912156 V\n0.750000 0.014282 0.794684 O\n0.750000 0.056350 0.041466 O\n0.250000 0.071782 0.540728 O\n0.750000 0.212838 0.383221 O\n0.250000 0.239394 0.117781 O\n0.750000 0.260606 0.617781 O\n0.250000 0.287162 0.883221 O\n0.750000 0.428218 0.040728 O\n0.250000 0.443650 0.541466 O\n0.250000 0.485718 0.294684 O\n0.750000 0.514282 0.705316 O\n0.750000 0.556350 0.458534 O\n0.250000 0.571782 0.959272 O\n0.750000 0.712838 0.116779 O\n0.250000 0.739394 0.382219 O\n0.750000 0.760606 0.882219 O\n0.250000 0.787162 0.616779 O\n0.750000 0.928218 0.459272 O\n0.250000 0.943650 0.958534 O\n0.250000 0.985718 0.205316 O\n",
"nsites": 32,
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"elements": [
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"density": 3.0473398680040926,
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"volume": 446.54586648070153,
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"formula_full": "Na4 V8 O20",
"formula_reduced": "NaV2O5",
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"updated_at": "2021-11-28T01:37:07.658000Z",
"spacegroup": 62
},
{
"id": "mp-1218111",
"created_at": "2022-09-04T14:45:39.263582Z",
"structure_string": "Ta4 Fe5 Te12\n1.0\n3.654266 0.000000 0.000000\n0.000000 7.596920 0.000000\n0.000000 0.599194 19.082367\nTa Fe Te\n4 5 12\ndirect\n0.500000 0.180274 0.647336 Ta\n0.500000 0.680418 0.147844 Ta\n0.000000 0.316072 0.852038 Ta\n0.000000 0.818741 0.352045 Ta\n0.000000 0.067968 0.544084 Fe\n0.000000 0.568749 0.041837 Fe\n0.500000 0.431354 0.958632 Fe\n0.500000 0.931936 0.455747 Fe\n0.500000 0.756029 0.000248 Fe\n0.000000 0.396277 0.578202 Te\n0.000000 0.916982 0.083910 Te\n0.500000 0.101838 0.922493 Te\n0.500000 0.604043 0.421635 Te\n0.500000 0.848771 0.589077 Te\n0.500000 0.346853 0.092083 Te\n0.000000 0.655560 0.900664 Te\n0.000000 0.150489 0.410659 Te\n0.500000 0.460718 0.748560 Te\n0.500000 0.963749 0.249541 Te\n0.000000 0.037997 0.750470 Te\n0.000000 0.536133 0.250544 Te\n",
"nsites": 21,
"nelements": 3,
"elements": [
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"Fe",
"Te"
],
"chemical_system": "Fe-Ta-Te",
"density": 7.94370048369874,
"density_atomic": 0.039641432539377505,
"volume": 529.7487667515501,
"volume_molar": 15.191531622924964,
"formula_full": "Ta4 Fe5 Te12",
"formula_reduced": "Ta4Fe5Te12",
"formula_anonymous": "A4B5C12",
"energy": -137.43676931,
"energy_per_atom": -6.544608062380952,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:05.012000Z",
"spacegroup": 6
},
{
"id": "mp-1025163",
"created_at": "2022-09-04T14:45:39.275560Z",
"structure_string": "Gd2 C1 N2 O2\n1.0\n1.902559 -3.295329 0.000000\n1.902559 3.295329 0.000000\n0.000000 0.000000 8.256264\nGd C N O\n2 1 2 2\ndirect\n0.333333 0.666667 0.321103 Gd\n0.666667 0.333333 0.678897 Gd\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.149759 N\n0.000000 0.000000 0.850241 N\n0.333333 0.666667 0.602965 O\n0.666667 0.333333 0.397035 O\n",
"nsites": 7,
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"elements": [
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"C",
"N",
"O"
],
"chemical_system": "C-Gd-N-O",
"density": 6.199745269610589,
"density_atomic": 0.06761570166178792,
"volume": 103.5262494947376,
"volume_molar": 8.90642352588841,
"formula_full": "Gd2 C1 N2 O2",
"formula_reduced": "Gd2C(NO)2",
"formula_anonymous": "AB2C2D2",
"energy": -80.94268448,
"energy_per_atom": -11.56324064,
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"band_gap": 2.4609,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.576000Z",
"spacegroup": 164
},
{
"id": "mp-1026591",
"created_at": "2022-09-04T14:45:39.204125Z",
"structure_string": "Cs1 Mg14 Nb1\n1.0\n6.583829 0.000000 0.000000\n-3.291915 5.701763 -0.000000\n0.000000 -0.000000 10.386702\nCs Mg Nb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Cs\n0.176237 0.838118 0.125000 Mg\n0.160211 0.830105 0.625000 Mg\n0.661882 0.323763 0.125000 Mg\n0.669895 0.339789 0.625000 Mg\n0.661882 0.838118 0.125000 Mg\n0.669895 0.830105 0.625000 Mg\n0.334998 0.165002 0.397839 Mg\n0.334998 0.165002 0.852161 Mg\n0.334998 0.669997 0.397839 Mg\n0.334998 0.669997 0.852161 Mg\n0.830003 0.165002 0.397839 Mg\n0.830003 0.165002 0.852161 Mg\n0.833333 0.666667 0.368117 Mg\n0.833333 0.666667 0.881883 Mg\n0.166667 0.333333 0.625000 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"Nb"
],
"chemical_system": "Cs-Mg-Nb",
"density": 2.4108097460383515,
"density_atomic": 0.04103501599409659,
"volume": 389.91089956689194,
"volume_molar": 14.67561450656279,
"formula_full": "Cs1 Mg14 Nb1",
"formula_reduced": "CsMg14Nb",
"formula_anonymous": "ABC14",
"energy": -29.33267499,
"energy_per_atom": -1.833292186875,
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"updated_at": "2021-11-28T01:37:03.711000Z",
"spacegroup": 187
},
{
"id": "mp-772073",
"created_at": "2022-09-04T14:45:39.212962Z",
"structure_string": "Li4 Nb8 O22\n1.0\n3.140666 5.523072 0.000000\n-3.140666 5.523072 0.000000\n0.000000 3.678423 12.395523\nLi Nb O\n4 8 22\ndirect\n0.855159 0.357196 0.939896 Li\n0.642804 0.144841 0.560104 Li\n0.357196 0.855159 0.439896 Li\n0.144841 0.642804 0.060104 Li\n0.751103 0.603669 0.249888 Nb\n0.603669 0.751103 0.749888 Nb\n0.000000 0.500000 0.500000 Nb\n0.113353 0.886647 0.250000 Nb\n0.886647 0.113353 0.750000 Nb\n0.396331 0.248897 0.250112 Nb\n0.500000 0.000000 0.000000 Nb\n0.248897 0.396331 0.750112 Nb\n0.750953 0.011775 0.248623 O\n0.011775 0.750953 0.748623 O\n0.746029 0.589763 0.405916 O\n0.756849 0.734984 0.092854 O\n0.406340 0.907547 0.280486 O\n0.589763 0.746029 0.905916 O\n0.240136 0.912797 0.092814 O\n0.734984 0.756849 0.592854 O\n0.907547 0.406340 0.780486 O\n0.498386 0.501614 0.250000 O\n0.087203 0.759864 0.407186 O\n0.912797 0.240136 0.592814 O\n0.501614 0.498386 0.750000 O\n0.092453 0.593660 0.219514 O\n0.265016 0.243151 0.407146 O\n0.759864 0.087203 0.907186 O\n0.410237 0.253971 0.094084 O\n0.593660 0.092453 0.719514 O\n0.243151 0.265016 0.907146 O\n0.253971 0.410237 0.594084 O\n0.988225 0.249047 0.251377 O\n0.249047 0.988225 0.751377 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 4.336429161565239,
"density_atomic": 0.07906451442102146,
"volume": 430.0285690613206,
"volume_molar": 7.616742863848981,
"formula_full": "Li4 Nb8 O22",
"formula_reduced": "Li2Nb4O11",
"formula_anonymous": "A2B4C11",
"energy": -296.45772679999993,
"energy_per_atom": -8.719344905882352,
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"total_magnetization": 1.3e-06,
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"updated_at": "2021-11-28T01:37:06.523000Z",
"spacegroup": 15
},
{
"id": "mp-1073",
"created_at": "2022-09-04T14:45:39.293430Z",
"structure_string": "Ca1 Cd1\n1.0\n3.858266 0.000000 0.000000\n0.000000 3.858266 0.000000\n0.000000 0.000000 3.858266\nCa Cd\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Ca-Cd",
"density": 4.408705776288629,
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"volume": 57.43498309382076,
"volume_molar": 17.294077636960445,
"formula_full": "Ca1 Cd1",
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"formula_anonymous": "AB",
"energy": -3.63669309,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:04.891000Z",
"spacegroup": 221
},
{
"id": "mp-1223121",
"created_at": "2022-09-04T14:45:39.297521Z",
"structure_string": "La2 Sb1 O2\n1.0\n-2.032340 2.038927 7.006562\n2.032340 -2.038927 7.006562\n2.032340 2.038927 -7.006562\nLa Sb O\n2 1 2\ndirect\n0.337256 0.349225 0.011969 La\n0.662744 0.674713 0.011969 La\n0.000000 0.027313 0.027313 Sb\n0.750133 0.261008 0.510875 O\n0.249867 0.760742 0.510875 O\n",
"nsites": 5,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "La-O-Sb",
"density": 6.170737624928283,
"density_atomic": 0.04305335515783413,
"volume": 116.13496745305768,
"volume_molar": 13.987622423206641,
"formula_full": "La2 Sb1 O2",
"formula_reduced": "La2SbO2",
"formula_anonymous": "AB2C2",
"energy": -39.08528063,
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"updated_at": "2021-11-28T01:37:06.559000Z",
"spacegroup": 44
},
{
"id": "mp-1217184",
"created_at": "2022-09-04T14:45:39.397668Z",
"structure_string": "Y19 Mg97\n1.0\n-5.626640 -5.590796 5.590796\n-5.626640 5.590796 -5.590796\n-0.000000 -22.707728 -22.707728\nY Mg\n19 97\ndirect\n0.122147 0.501129 0.249960 Y\n0.622107 0.001619 0.500000 Y\n0.122147 0.501129 0.750040 Y\n0.624579 0.001139 -0.000000 Y\n0.501129 0.122147 0.249960 Y\n0.001619 0.622107 0.500000 Y\n0.501129 0.122147 0.750040 Y\n0.001139 0.624579 0.000000 Y\n0.688844 0.688844 0.155741 Y\n0.189149 0.189149 0.405639 Y\n0.689721 0.689721 0.655764 Y\n0.187430 0.187430 0.906209 Y\n0.187430 0.187430 0.093791 Y\n0.689721 0.689721 0.344236 Y\n0.189149 0.189149 0.594361 Y\n0.688844 0.688844 0.844259 Y\n0.500433 0.500433 0.249946 Y\n0.000535 0.000535 0.500000 Y\n0.500433 0.500433 0.750054 Y\n0.389861 0.674513 -0.000000 Mg\n0.889466 0.172739 0.250010 Mg\n0.389199 0.672675 0.500000 Mg\n0.889466 0.172739 0.749990 Mg\n0.551023 0.163585 0.081739 Mg\n0.051782 0.663920 0.331900 Mg\n0.551389 0.163984 0.581926 Mg\n0.051863 0.663233 0.831676 Mg\n0.051863 0.663233 0.168324 Mg\n0.551389 0.163984 0.418074 Mg\n0.051782 0.663920 0.668100 Mg\n0.551023 0.163585 0.918261 Mg\n0.674513 0.389861 0.000000 Mg\n0.172739 0.889466 0.250010 Mg\n0.672675 0.389199 0.500000 Mg\n0.172739 0.889466 0.749990 Mg\n0.663233 0.051863 0.168324 Mg\n0.163984 0.551389 0.418074 Mg\n0.663920 0.051782 0.668100 Mg\n0.163585 0.551023 0.918261 Mg\n0.163585 0.551023 0.081739 Mg\n0.663920 0.051782 0.331900 Mg\n0.163984 0.551389 0.581926 Mg\n0.663233 0.051863 0.831676 Mg\n0.970496 0.970496 0.178446 Mg\n0.470138 0.470138 0.428585 Mg\n0.970297 0.970297 0.678746 Mg\n0.468333 0.468333 0.928450 Mg\n0.805194 0.479103 0.097047 Mg\n0.305629 0.978379 0.346943 Mg\n0.805392 0.478313 0.596963 Mg\n0.305440 0.979106 0.846947 Mg\n0.479103 0.805194 0.097047 Mg\n0.978379 0.305629 0.346943 Mg\n0.478313 0.805392 0.596963 Mg\n0.979106 0.305440 0.846947 Mg\n0.468333 0.468333 0.071550 Mg\n0.970297 0.970297 0.321254 Mg\n0.470138 0.470138 0.571415 Mg\n0.970496 0.970496 0.821554 Mg\n0.979106 0.305440 0.153053 Mg\n0.478313 0.805392 0.403037 Mg\n0.978379 0.305629 0.653057 Mg\n0.479103 0.805194 0.902953 Mg\n0.305440 0.979106 0.153053 Mg\n0.805392 0.478313 0.403037 Mg\n0.305629 0.978379 0.653057 Mg\n0.805194 0.479103 0.902953 Mg\n0.999635 0.999635 0.000000 Mg\n0.369425 0.189260 0.000000 Mg\n0.867935 0.688976 0.249952 Mg\n0.368455 0.189174 0.500000 Mg\n0.867935 0.688976 0.750048 Mg\n0.773786 0.405208 0.202595 Mg\n0.273443 0.904931 0.452605 Mg\n0.773383 0.405062 0.702695 Mg\n0.274305 0.904682 0.952588 Mg\n0.274305 0.904682 0.047412 Mg\n0.773383 0.405062 0.297305 Mg\n0.273443 0.904931 0.547395 Mg\n0.773786 0.405208 0.797405 Mg\n0.189260 0.369425 -0.000000 Mg\n0.688976 0.867935 0.249952 Mg\n0.189174 0.368455 0.500000 Mg\n0.688976 0.867935 0.750048 Mg\n0.904682 0.274305 0.047412 Mg\n0.405062 0.773383 0.297305 Mg\n0.904931 0.273443 0.547395 Mg\n0.405208 0.773786 0.797405 Mg\n0.405208 0.773786 0.202595 Mg\n0.904931 0.273443 0.452605 Mg\n0.405062 0.773383 0.702695 Mg\n0.904682 0.274305 0.952588 Mg\n0.719217 0.719217 0.044451 Mg\n0.220383 0.220383 0.294257 Mg\n0.719754 0.719754 0.544423 Mg\n0.219911 0.219911 0.794457 Mg\n0.814727 0.005904 0.092601 Mg\n0.315372 0.505937 0.342205 Mg\n0.815548 0.006087 0.592286 Mg\n0.315568 0.506138 0.842373 Mg\n0.005904 0.814727 0.092601 Mg\n0.505937 0.315372 0.342205 Mg\n0.006087 0.815548 0.592286 Mg\n0.506138 0.315568 0.842373 Mg\n0.219911 0.219911 0.205543 Mg\n0.719754 0.719754 0.455577 Mg\n0.220383 0.220383 0.705743 Mg\n0.719217 0.719217 0.955549 Mg\n0.506138 0.315568 0.157627 Mg\n0.006087 0.815548 0.407714 Mg\n0.505937 0.315372 0.657795 Mg\n0.005904 0.814727 0.907399 Mg\n0.315568 0.506138 0.157627 Mg\n0.815548 0.006087 0.407714 Mg\n0.315372 0.505937 0.657795 Mg\n0.814727 0.005904 0.907399 Mg\n",
"nsites": 116,
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"elements": [
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"Mg"
],
"chemical_system": "Mg-Y",
"density": 2.351819439129215,
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"volume": 2857.304004651637,
"volume_molar": 14.833695612175735,
"formula_full": "Y19 Mg97",
"formula_reduced": "Y19Mg97",
"formula_anonymous": "A19B97",
"energy": -283.08480185,
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{
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{
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"structure_string": "Li1 Fe2 O4\n1.0\n3.003970 0.000000 0.000000\n-0.131312 5.107943 0.000000\n-0.151481 -1.547118 4.940603\nLi Fe O\n1 2 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.013935 0.750253 0.212526 O\n0.527096 0.778466 0.788399 O\n0.472904 0.221534 0.211601 O\n0.986065 0.249747 0.787474 O\n",
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