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{
"id": "mp-1217936",
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"structure_string": "Ta1 Mn2 Fe1 O6\n1.0\n4.935017 -2.666140 0.000000\n4.935017 2.666140 0.000000\n3.494637 0.000000 4.387507\nTa Mn Fe O\n1 2 1 6\ndirect\n0.781222 0.781222 0.781222 Ta\n0.504674 0.504674 0.504674 Mn\n0.996079 0.996079 0.996079 Mn\n0.280585 0.280585 0.280585 Fe\n0.658268 0.051882 0.425084 O\n0.051882 0.425084 0.658268 O\n0.425084 0.658268 0.051882 O\n0.150041 0.920690 0.560275 O\n0.920690 0.560275 0.150041 O\n0.560275 0.150041 0.920690 O\n",
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"formula_full": "Ta1 Mn2 Fe1 O6",
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{
"id": "mp-1217484",
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"structure_string": "Tb1 Nd1 Fe4\n1.0\n0.000000 3.692157 3.692157\n3.692157 0.000000 3.692157\n3.692157 3.692157 0.000000\nTb Nd Fe\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Nd\n0.625066 0.625066 0.124803 Fe\n0.625066 0.124803 0.625066 Fe\n0.124803 0.625066 0.625066 Fe\n0.625066 0.625066 0.625066 Fe\n",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:34:24.191000Z",
"spacegroup": 216
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{
"id": "mp-647452",
"created_at": "2022-09-04T14:39:35.975425Z",
"structure_string": "Ca1 Ti4 Cu3 O12\n1.0\n-3.864865 3.864865 3.864865\n3.864865 -3.864865 3.864865\n3.864865 3.864865 -3.864865\nCa Ti Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.246793 0.753207 0.000000 O\n0.246793 0.000000 0.753207 O\n0.000000 0.246793 0.753207 O\n0.506414 0.753207 0.753207 O\n0.246793 0.493586 0.246793 O\n0.753207 0.000000 0.246793 O\n0.753207 0.506414 0.753207 O\n0.000000 0.753207 0.246793 O\n0.246793 0.246793 0.493586 O\n0.493586 0.246793 0.246793 O\n0.753207 0.753207 0.506414 O\n0.753207 0.246793 0.000000 O\n",
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"elements": [
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],
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"density_atomic": 0.08660979658202825,
"volume": 230.92075942076568,
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"formula_full": "Ca1 Ti4 Cu3 O12",
"formula_reduced": "CaTi4(CuO4)3",
"formula_anonymous": "AB3C4D12",
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"spacegroup": 229
},
{
"id": "mp-1080265",
"created_at": "2022-09-04T14:39:05.793581Z",
"structure_string": "Ce3 Se6\n1.0\n4.057141 -7.027174 0.000000\n4.057141 7.027174 0.000000\n0.000000 0.000000 8.436862\nCe Se\n3 6\ndirect\n0.455092 0.000000 0.833333 Ce\n0.544908 0.544908 0.500000 Ce\n0.000000 0.455092 0.166667 Ce\n0.107291 0.713131 0.926331 Se\n0.605840 0.892709 0.592997 Se\n0.286869 0.394160 0.259664 Se\n0.892709 0.605840 0.407003 Se\n0.713131 0.107291 0.073669 Se\n0.394160 0.286869 0.740336 Se\n",
"nsites": 9,
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"elements": [
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"density": 3.086223177979386,
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"volume": 481.07384921256977,
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"formula_full": "Ce3 Se6",
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"updated_at": "2021-11-28T01:34:24.193000Z",
"spacegroup": 152
},
{
"id": "mp-1204302",
"created_at": "2022-09-04T14:39:13.291450Z",
"structure_string": "K16 Xe4 O60\n1.0\n8.791005 0.000000 0.000000\n0.000000 11.754295 0.000000\n0.000000 0.000000 15.908434\nK Xe O\n16 4 60\ndirect\n0.372866 0.510553 0.652485 K\n0.627134 0.489447 0.152485 K\n0.372866 0.989447 0.152485 K\n0.627134 0.010553 0.652485 K\n0.140320 0.712662 0.040246 K\n0.859680 0.287338 0.540246 K\n0.140320 0.787338 0.540246 K\n0.859680 0.212662 0.040246 K\n0.634471 0.717032 0.962818 K\n0.365529 0.282968 0.462818 K\n0.634471 0.782968 0.462818 K\n0.365529 0.217032 0.962818 K\n0.100020 0.457015 0.844341 K\n0.899980 0.542985 0.344341 K\n0.100020 0.042985 0.344341 K\n0.899980 0.957015 0.844341 K\n0.750006 0.525335 0.729560 Xe\n0.249994 0.474665 0.229560 Xe\n0.750006 0.974665 0.229560 Xe\n0.249994 0.025335 0.729560 Xe\n0.538313 0.741843 0.790446 O\n0.461687 0.258157 0.290446 O\n0.538313 0.758157 0.290446 O\n0.461687 0.241843 0.790446 O\n0.922285 0.263286 0.752337 O\n0.077715 0.736714 0.252337 O\n0.922285 0.236714 0.252337 O\n0.077715 0.763286 0.752337 O\n0.981781 0.599517 0.572488 O\n0.018219 0.400483 0.072488 O\n0.981781 0.900483 0.072488 O\n0.018219 0.099517 0.572488 O\n0.916424 0.633840 0.907091 O\n0.083576 0.366160 0.407091 O\n0.916424 0.866160 0.407091 O\n0.083576 0.133840 0.907091 O\n0.564270 0.327748 0.608099 O\n0.435730 0.672252 0.108099 O\n0.564270 0.172252 0.108099 O\n0.435730 0.827748 0.608099 O\n0.632392 0.369247 0.912363 O\n0.367608 0.630753 0.412363 O\n0.632392 0.130753 0.412363 O\n0.367608 0.869247 0.912363 O\n0.381831 0.332446 0.789312 O\n0.618169 0.667554 0.289312 O\n0.381831 0.167554 0.289312 O\n0.618169 0.832446 0.789312 O\n0.143812 0.668115 0.744601 O\n0.856188 0.331885 0.244601 O\n0.143812 0.831885 0.244601 O\n0.856188 0.168115 0.744601 O\n0.094828 0.431841 0.618914 O\n0.905172 0.568159 0.118914 O\n0.094828 0.068159 0.118914 O\n0.905172 0.931841 0.618914 O\n0.312998 0.576117 0.474299 O\n0.687002 0.423883 0.974299 O\n0.312998 0.923883 0.974299 O\n0.687002 0.076117 0.474299 O\n0.923675 0.745292 0.901162 O\n0.076325 0.254708 0.401162 O\n0.923675 0.754708 0.401162 O\n0.076325 0.245292 0.901162 O\n0.982714 0.509739 0.055850 O\n0.017286 0.490261 0.555850 O\n0.982714 0.990261 0.555850 O\n0.017286 0.009739 0.055850 O\n0.618372 0.037143 0.968532 O\n0.381628 0.962857 0.468532 O\n0.618372 0.462857 0.468532 O\n0.381628 0.537143 0.968532 O\n0.457958 0.782679 0.100118 O\n0.542042 0.217321 0.600118 O\n0.457958 0.717321 0.600118 O\n0.542042 0.282679 0.100118 O\n0.372950 0.587360 0.895939 O\n0.627050 0.412640 0.395939 O\n0.372950 0.912640 0.395939 O\n0.627050 0.087360 0.895939 O\n",
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"Xe",
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],
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"density": 2.132135860280942,
"density_atomic": 0.048666200754903806,
"volume": 1643.851353897579,
"volume_molar": 12.374380302109742,
"formula_full": "K16 Xe4 O60",
"formula_reduced": "K4XeO15",
"formula_anonymous": "AB4C15",
"energy": -343.65769995999995,
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"spacegroup": 29
},
{
"id": "mp-1204866",
"created_at": "2022-09-04T14:39:24.656334Z",
"structure_string": "K4 Mn2 S4 O24\n1.0\n5.124704 5.731498 0.000000\n-5.124704 5.731498 0.000000\n0.000000 0.867532 10.025934\nK Mn S O\n4 2 4 24\ndirect\n0.904134 0.413186 0.758762 K\n0.413186 0.904134 0.758762 K\n0.095866 0.586814 0.241238 K\n0.586814 0.095866 0.241238 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.297524 0.297524 0.956704 S\n0.702476 0.702476 0.043296 S\n0.783169 0.783169 0.523771 S\n0.216831 0.216831 0.476229 S\n0.219018 0.459082 0.888770 O\n0.459082 0.219018 0.888770 O\n0.780982 0.540918 0.111230 O\n0.540918 0.780982 0.111230 O\n0.951980 0.714637 0.578461 O\n0.714637 0.951980 0.578461 O\n0.048020 0.285363 0.421539 O\n0.285363 0.048020 0.421539 O\n0.161305 0.161305 0.943723 O\n0.838695 0.838695 0.056277 O\n0.687219 0.687219 0.900020 O\n0.312781 0.312781 0.099980 O\n0.651920 0.651920 0.579616 O\n0.348080 0.348080 0.420384 O\n0.206988 0.206988 0.622587 O\n0.793012 0.793012 0.377413 O\n0.326462 0.618488 0.604321 O\n0.618488 0.326462 0.604321 O\n0.673538 0.381512 0.395679 O\n0.381512 0.673538 0.395679 O\n0.817549 0.182451 0.000000 O\n0.182451 0.817549 0.000000 O\n0.982938 0.982938 0.816003 O\n0.017062 0.017062 0.183997 O\n",
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],
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"density": 2.194948085086556,
"density_atomic": 0.05772808473206675,
"volume": 588.9680933951669,
"volume_molar": 10.431908122278005,
"formula_full": "K4 Mn2 S4 O24",
"formula_reduced": "K2Mn(SO6)2",
"formula_anonymous": "AB2C2D12",
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{
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"created_at": "2022-09-04T14:39:38.635522Z",
"structure_string": "Sr2 Cu4 B4 O12\n1.0\n-4.544181 4.544181 3.420384\n4.544181 -4.544181 3.420384\n4.544181 4.544181 -3.420384\nSr Cu B O\n2 4 4 12\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.158189 0.158189 0.771370 Cu\n0.613180 0.841811 0.000000 Cu\n0.841811 0.613180 0.000000 Cu\n0.386820 0.386820 0.228630 Cu\n0.052121 0.460383 0.000000 B\n0.947879 0.947879 0.408262 B\n0.460383 0.052121 0.000000 B\n0.539617 0.539617 0.591738 B\n0.927087 0.109007 0.525218 O\n0.598131 0.072913 0.181920 O\n0.416211 0.890993 0.818080 O\n0.109007 0.927087 0.525218 O\n0.072913 0.598131 0.181920 O\n0.401869 0.583789 0.474782 O\n0.619550 0.619550 0.802743 O\n0.183193 0.380450 0.000000 O\n0.380450 0.183193 0.000000 O\n0.816807 0.816807 0.197257 O\n0.583789 0.401869 0.474782 O\n0.890993 0.416211 0.818080 O\n",
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"formula_full": "Sr2 Cu4 B4 O12",
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{
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"created_at": "2022-09-04T14:39:05.337502Z",
"structure_string": "Eu4 Mn4 O12\n1.0\n5.479369 0.000000 0.000000\n0.000000 5.526820 0.000000\n0.000000 0.000000 7.790945\nEu Mn O\n4 4 12\ndirect\n0.006336 0.962415 0.750000 Eu\n0.506336 0.537585 0.250000 Eu\n0.493664 0.462415 0.750000 Eu\n0.993664 0.037585 0.250000 Eu\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.709633 0.290607 0.462284 O\n0.209633 0.209393 0.537716 O\n0.790367 0.790607 0.037716 O\n0.290367 0.709393 0.962284 O\n0.290367 0.709393 0.537716 O\n0.790367 0.790607 0.462284 O\n0.209633 0.209393 0.962284 O\n0.709633 0.290607 0.037716 O\n0.071818 0.483764 0.250000 O\n0.571818 0.016236 0.750000 O\n0.428182 0.983764 0.250000 O\n0.928182 0.516236 0.750000 O\n",
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"density": 7.176014942663046,
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"volume": 235.93697520999504,
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"formula_full": "Eu4 Mn4 O12",
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{
"id": "mp-1222073",
"created_at": "2022-09-04T14:39:18.656208Z",
"structure_string": "Mg1 Al2 O4\n1.0\n-1.410318 -2.442677 0.000001\n0.000023 -0.000015 5.159839\n-4.492717 2.593843 -2.579948\nMg Al O\n1 2 4\ndirect\n0.499903 0.860293 0.220574 Mg\n0.999981 0.108187 0.716373 Al\n0.500087 0.625108 0.750215 Al\n0.999970 0.945440 0.948942 O\n0.500021 0.242458 0.540802 O\n0.999968 0.503504 0.948945 O\n0.500020 0.798335 0.540799 O\n",
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{
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"structure_string": "Ba4 Na4 Eu4 W4 O24\n1.0\n8.477101 0.000000 0.000000\n0.000000 8.428091 0.000000\n0.000000 0.000000 8.463392\nBa Na Eu W O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Na\n0.500000 -0.000000 0.500000 Na\n0.500000 -0.000000 0.000000 Na\n0.000000 0.500000 -0.000000 Na\n0.750000 0.750000 0.750000 Eu\n0.250000 0.250000 0.750000 Eu\n0.250000 0.750000 0.250000 Eu\n0.750000 0.250000 0.250000 Eu\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.021536 0.219892 0.266496 O\n0.978464 0.780108 0.266496 O\n0.978464 0.219892 0.733504 O\n0.021536 0.780108 0.733504 O\n0.269018 0.022405 0.208190 O\n0.269018 0.977595 0.791810 O\n0.730982 0.977595 0.208190 O\n0.730982 0.022405 0.791810 O\n0.226005 0.289076 0.022560 O\n0.773995 0.289076 0.977440 O\n0.226005 0.710924 0.977440 O\n0.773995 0.710924 0.022560 O\n0.478464 0.280108 0.233504 O\n0.521536 0.719892 0.233504 O\n0.521536 0.280108 0.766496 O\n0.478464 0.719892 0.766496 O\n0.230982 0.477595 0.291810 O\n0.230982 0.522405 0.708190 O\n0.769018 0.522405 0.291810 O\n0.769018 0.477595 0.708190 O\n0.273995 0.210924 0.477440 O\n0.726005 0.210924 0.522560 O\n0.273995 0.789076 0.522560 O\n0.726005 0.789076 0.477440 O\n",
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"nelements": 5,
"elements": [
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"chemical_system": "Ba-Eu-Na-O-W",
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"density_atomic": 0.06615138799199706,
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"formula_full": "Ba4 Na4 Eu4 W4 O24",
"formula_reduced": "BaNaEuWO6",
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"energy_uncorrected": -298.20890579,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:24.199000Z",
"spacegroup": 48
},
{
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"created_at": "2022-09-04T14:39:22.865880Z",
"structure_string": "Mn1 Ge1 Te2\n1.0\n6.616450 -2.000588 0.000000\n6.616450 2.000588 0.000000\n6.011541 0.000000 3.411912\nMn Ge Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ge\n0.236802 0.236802 0.236802 Te\n0.763198 0.763198 0.763198 Te\n",
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"elements": [
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],
"chemical_system": "Ge-Mn-Te",
"density": 7.03696848548871,
"density_atomic": 0.044284268976755775,
"volume": 90.32552850989923,
"volume_molar": 13.598826172700155,
"formula_full": "Mn1 Ge1 Te2",
"formula_reduced": "MnGeTe2",
"formula_anonymous": "ABC2",
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -19.75546489,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:24.200000Z",
"spacegroup": 166
},
{
"id": "mp-1188052",
"created_at": "2022-09-04T14:39:06.674526Z",
"structure_string": "Zr1 Ga1 Co2\n1.0\n0.000000 3.039806 3.039806\n3.039806 0.000000 3.039806\n3.039806 3.039806 0.000000\nZr Ga Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ga",
"Co"
],
"chemical_system": "Co-Ga-Zr",
"density": 8.241288641484601,
"density_atomic": 0.07120203267132984,
"volume": 56.17817146406604,
"volume_molar": 8.457821404900525,
"formula_full": "Zr1 Ga1 Co2",
"formula_reduced": "ZrGaCo2",
"formula_anonymous": "ABC2",
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"energy_uncorrected": -27.56031704,
"band_gap": 0.0,
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"total_magnetization": 1.0152468,
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"updated_at": "2021-11-28T01:34:24.202000Z",
"spacegroup": 225
}
]
}