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{
"id": "mp-1110883",
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{
"id": "mp-1227757",
"created_at": "2022-09-04T14:41:07.302928Z",
"structure_string": "Ca3 Bi1 Au14\n1.0\n2.776122 -4.808384 0.000000\n2.776122 4.808384 0.000000\n0.000000 0.000000 14.132127\nCa Bi Au\n3 1 14\ndirect\n0.333333 0.666667 0.666921 Ca\n0.000000 0.000000 0.994449 Ca\n0.666667 0.333333 0.340166 Ca\n0.000000 0.000000 0.250175 Bi\n0.666667 0.333333 0.583857 Au\n0.333333 0.666667 0.913393 Au\n0.499226 0.500774 0.119458 Au\n0.167358 0.832642 0.464158 Au\n0.833211 0.166789 0.791673 Au\n0.499226 0.998452 0.119458 Au\n0.167358 0.334716 0.464158 Au\n0.833211 0.666422 0.791673 Au\n0.333333 0.666667 0.292981 Au\n0.000000 0.000000 0.626935 Au\n0.666667 0.333333 0.955261 Au\n0.001548 0.500774 0.119458 Au\n0.665284 0.832642 0.464158 Au\n0.333578 0.166789 0.791673 Au\n",
"nsites": 18,
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"elements": [
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"Bi",
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],
"chemical_system": "Au-Bi-Ca",
"density": 13.585474904517685,
"density_atomic": 0.04770866747349303,
"volume": 377.28993395174604,
"volume_molar": 12.622739386602875,
"formula_full": "Ca3 Bi1 Au14",
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"formula_anonymous": "AB3C14",
"energy": -63.12929538,
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"updated_at": "2021-11-28T01:35:17.228000Z",
"spacegroup": 156
},
{
"id": "mp-1104069",
"created_at": "2022-09-04T14:41:07.312135Z",
"structure_string": "Y2 Ni8 As4\n1.0\n7.247015 0.000000 0.000000\n0.000000 7.247015 0.000000\n0.000000 0.000000 3.783948\nY Ni As\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.588857 0.153510 0.500000 Ni\n0.411143 0.846490 0.500000 Ni\n0.088857 0.346490 0.000000 Ni\n0.911143 0.653510 0.000000 Ni\n0.153510 0.588857 0.500000 Ni\n0.846490 0.411143 0.500000 Ni\n0.346490 0.088857 0.000000 Ni\n0.653510 0.911143 0.000000 Ni\n0.717389 0.717389 0.500000 As\n0.282611 0.282611 0.500000 As\n0.217389 0.782611 0.000000 As\n0.782611 0.217389 0.000000 As\n",
"nsites": 14,
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"elements": [
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"Ni",
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],
"chemical_system": "As-Ni-Y",
"density": 7.9132770416284774,
"density_atomic": 0.07044733290756441,
"volume": 198.73002173651807,
"volume_molar": 8.548429743822652,
"formula_full": "Y2 Ni8 As4",
"formula_reduced": "Y(Ni2As)2",
"formula_anonymous": "AB2C4",
"energy": -86.62007037,
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"updated_at": "2021-11-28T01:35:10.290000Z",
"spacegroup": 136
},
{
"id": "mp-559826",
"created_at": "2022-09-04T14:41:07.322352Z",
"structure_string": "Er4 Cu4 S8\n1.0\n3.961510 0.000000 0.000000\n0.000000 6.243261 0.000000\n0.000000 0.000000 13.333505\nEr Cu S\n4 4 8\ndirect\n0.227375 0.250132 0.133688 Er\n0.772625 0.750132 0.366312 Er\n0.272625 0.749868 0.633688 Er\n0.727375 0.249868 0.866312 Er\n0.297674 0.851524 0.946171 Cu\n0.797674 0.648476 0.053829 Cu\n0.702326 0.351524 0.553829 Cu\n0.202326 0.148476 0.446171 Cu\n0.770363 0.512341 0.705670 S\n0.729637 0.487659 0.205670 S\n0.270363 0.987659 0.294330 S\n0.228645 0.488029 0.959852 S\n0.771355 0.988029 0.540148 S\n0.728645 0.011971 0.040148 S\n0.271355 0.511971 0.459852 S\n0.229637 0.012341 0.794330 S\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.940442910533466,
"density_atomic": 0.04851805773657169,
"volume": 329.77412424198513,
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"formula_full": "Er4 Cu4 S8",
"formula_reduced": "ErCuS2",
"formula_anonymous": "ABC2",
"energy": -93.64815726,
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"updated_at": "2021-11-28T01:35:09.856000Z",
"spacegroup": 19
},
{
"id": "mp-1226118",
"created_at": "2022-09-04T14:41:07.327353Z",
"structure_string": "Cs4 Bi1 Sb1 Cl12\n1.0\n7.765975 0.000000 0.000000\n0.000000 7.765975 0.000000\n0.000000 0.000000 10.723518\nCs Bi Sb Cl\n4 1 1 12\ndirect\n0.500000 0.000000 0.779309 Cs\n0.000000 0.500000 0.220691 Cs\n0.500000 0.000000 0.220691 Cs\n0.000000 0.500000 0.779309 Cs\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.745539 Cl\n0.500000 0.500000 0.274072 Cl\n0.720205 0.720205 0.500000 Cl\n0.247853 0.247853 0.000000 Cl\n0.720205 0.279795 0.500000 Cl\n0.247853 0.752147 0.000000 Cl\n0.000000 0.000000 0.254461 Cl\n0.500000 0.500000 0.725928 Cl\n0.279795 0.279795 0.500000 Cl\n0.752147 0.752147 0.000000 Cl\n0.279795 0.720205 0.500000 Cl\n0.752147 0.247853 0.000000 Cl\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Bi",
"Sb",
"Cl"
],
"chemical_system": "Bi-Cl-Cs-Sb",
"density": 3.3064933406222505,
"density_atomic": 0.027831924889689427,
"volume": 646.7393136242708,
"volume_molar": 21.637528787061918,
"formula_full": "Cs4 Bi1 Sb1 Cl12",
"formula_reduced": "Cs4BiSbCl12",
"formula_anonymous": "ABC4D12",
"energy": -66.34367771,
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"updated_at": "2021-11-28T01:35:12.152000Z",
"spacegroup": 123
},
{
"id": "mp-978849",
"created_at": "2022-09-04T14:41:07.333905Z",
"structure_string": "Sm3 Mg1\n1.0\n-2.478987 2.478987 5.024726\n2.478987 -2.478987 5.024726\n2.478987 2.478987 -5.024726\nSm Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
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"elements": [
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"Mg"
],
"chemical_system": "Mg-Sm",
"density": 6.39107180812844,
"density_atomic": 0.03238464322527449,
"volume": 123.5153332453023,
"volume_molar": 18.59566807053795,
"formula_full": "Sm3 Mg1",
"formula_reduced": "Sm3Mg",
"formula_anonymous": "AB3",
"energy": -15.71625007,
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"updated_at": "2021-11-28T01:35:14.601000Z",
"spacegroup": 139
},
{
"id": "mp-652793",
"created_at": "2022-09-04T14:41:07.336927Z",
"structure_string": "Fe8 Co16 Ge8 C84 O84\n1.0\n9.099093 0.000000 -2.182472\n-1.359970 18.380510 -5.669943\n0.001979 -0.048290 20.067308\nFe Co Ge C O\n8 16 8 84 84\ndirect\n0.511510 0.442572 0.317169 Fe\n0.488490 0.557428 0.682831 Fe\n0.521641 0.680914 0.792780 Fe\n0.271140 0.180914 0.792780 Fe\n0.478359 0.319086 0.207220 Fe\n0.805659 0.942572 0.317169 Fe\n0.728860 0.819086 0.207220 Fe\n0.194341 0.057428 0.682831 Fe\n0.620506 0.503186 0.888969 Co\n0.140460 0.472915 0.146560 Co\n0.859540 0.527085 0.853440 Co\n0.019174 0.243984 0.610419 Co\n0.006100 0.972915 0.146560 Co\n0.379494 0.496814 0.111031 Co\n0.268463 0.003186 0.888969 Co\n0.824848 0.208719 0.668462 Co\n0.156387 0.291281 0.331538 Co\n0.843613 0.708719 0.668462 Co\n0.980826 0.756016 0.389581 Co\n0.993900 0.027085 0.853440 Co\n0.591246 0.743984 0.610419 Co\n0.175152 0.791281 0.331538 Co\n0.408754 0.256016 0.389581 Co\n0.731537 0.996814 0.111031 Co\n0.367784 0.334665 0.310335 Ge\n0.633271 0.571992 0.807459 Ge\n0.366729 0.428008 0.192541 Ge\n0.632216 0.665335 0.689665 Ge\n0.174188 0.071992 0.807459 Ge\n0.057449 0.165335 0.689665 Ge\n0.942551 0.834665 0.310335 Ge\n0.825812 0.928008 0.192541 Ge\n0.879142 0.620856 0.616546 C\n0.558964 0.239832 0.221686 C\n0.618792 0.517877 0.315012 C\n0.594084 0.262533 0.387373 C\n0.423796 0.987973 0.852923 C\n0.433130 0.678683 0.861585 C\n0.737404 0.120856 0.616546 C\n0.378577 0.122361 0.721920 C\n0.895137 0.055041 0.183135 C\n0.930868 0.613881 0.918552 C\n0.336872 0.559691 0.061053 C\n0.576204 0.012027 0.147077 C\n0.307140 0.738712 0.369024 C\n0.640304 0.585387 0.962536 C\n0.428454 0.178683 0.861585 C\n0.702783 0.802577 0.696294 C\n0.987683 0.113881 0.918552 C\n0.061885 0.238712 0.369024 C\n0.006490 0.697423 0.303706 C\n0.955135 0.725602 0.755730 C\n0.065572 0.475686 0.219924 C\n0.120858 0.379144 0.383454 C\n0.677767 0.914613 0.037464 C\n0.343344 0.622361 0.721920 C\n0.441036 0.760168 0.778314 C\n0.570873 0.512027 0.147077 C\n0.297217 0.197423 0.303706 C\n0.429127 0.487973 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C\n0.275820 0.940309 0.938947 C\n0.846401 0.772305 0.153159 C\n0.262596 0.879144 0.383454 C\n0.693242 0.727695 0.846841 C\n0.403899 0.186867 0.430743 C\n0.322233 0.085387 0.962536 C\n0.405916 0.737467 0.612627 C\n0.303780 0.982123 0.684988 C\n0.692860 0.261288 0.630976 C\n0.916209 0.973987 0.896225 C\n0.793289 0.762533 0.387373 C\n0.083791 0.026013 0.103775 C\n0.026845 0.686867 0.430743 C\n0.072837 0.830740 0.464168 C\n0.012317 0.886119 0.081448 C\n0.069132 0.386119 0.081448 C\n0.381208 0.482123 0.684988 C\n0.337278 0.260168 0.778314 C\n0.596101 0.813133 0.569257 C\n0.393103 0.558257 0.595387 C\n0.662722 0.739832 0.221686 C\n0.993510 0.302577 0.696294 C\n0.934428 0.524314 0.780076 C\n0.052791 0.641846 0.457997 O\n0.913112 0.736986 0.115454 O\n0.057733 0.438536 0.923755 O\n0.025062 0.832611 0.038976 O\n0.915071 0.565860 0.584984 O\n0.279973 0.899445 0.971417 O\n0.405206 0.141846 0.457997 O\n0.278180 0.144443 0.253983 O\n0.712022 0.463978 0.631107 O\n0.947209 0.358154 0.542003 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"volume": 3353.621101650692,
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"formula_full": "Fe8 Co16 Ge8 C84 O84",
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},
{
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{
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"formula_full": "Ti2 Te2 As2",
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},
{
"id": "mp-1103100",
"created_at": "2022-09-04T14:41:07.398474Z",
"structure_string": "Bi8 S4\n1.0\n-0.045490 0.000000 4.168119\n7.297542 0.000000 -1.839048\n0.000000 11.884725 0.000000\nBi S\n8 4\ndirect\n0.537229 0.009054 0.347451 Bi\n0.962771 0.990946 0.847451 Bi\n0.462771 0.990946 0.652549 Bi\n0.037229 0.009054 0.152549 Bi\n0.202828 0.374648 0.379110 Bi\n0.297172 0.625352 0.879110 Bi\n0.797172 0.625352 0.620890 Bi\n0.702828 0.374648 0.120890 Bi\n0.675143 0.346944 0.899662 S\n0.824857 0.653056 0.399662 S\n0.324857 0.653056 0.100338 S\n0.175143 0.346944 0.600338 S\n",
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"elements": [
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"formula_full": "Bi8 S4",
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{
"id": "mp-1175098",
"created_at": "2022-09-04T14:41:07.566266Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.450621 7.683995 0.000000\n-1.450621 7.683995 0.000000\n0.000000 3.512022 9.696992\nLi Mn Co O\n7 2 3 12\ndirect\n0.502985 0.502985 0.754426 Li\n0.500948 0.500948 0.245394 Li\n0.167338 0.167338 0.599383 Li\n0.171920 0.171920 0.067378 Li\n0.830104 0.830104 0.914882 Li\n0.829503 0.829503 0.421458 Li\n0.664124 0.664124 0.831787 Li\n0.005463 0.005463 0.992054 Mn\n0.997872 0.997872 0.501634 Mn\n0.669381 0.669381 0.330182 Co\n0.319657 0.319657 0.686154 Co\n0.334590 0.334590 0.165978 Co\n0.425370 0.425370 0.965507 O\n0.427947 0.427947 0.459415 O\n0.075589 0.075589 0.808232 O\n0.084899 0.084899 0.307686 O\n0.751645 0.751645 0.131331 O\n0.755954 0.755954 0.624680 O\n0.573621 0.573621 0.536276 O\n0.574299 0.574299 0.037580 O\n0.245558 0.245558 0.368634 O\n0.257052 0.257052 0.867144 O\n0.916342 0.916342 0.687509 O\n0.917837 0.917837 0.195296 O\n",
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],
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"density": 4.050066263094643,
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"volume": 216.17629377926548,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"updated_at": "2021-11-28T01:35:09.978000Z",
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{
"id": "mp-1235238",
"created_at": "2022-09-04T14:41:07.572019Z",
"structure_string": "Li1 Ti3 V5 O16\n1.0\n5.883576 -0.045694 -0.008497\n-2.981147 5.189714 0.006931\n-0.007693 0.008442 9.202899\nLi Ti V O\n1 3 5 16\ndirect\n0.333962 0.667105 0.882662 Li\n0.152864 0.827515 0.208950 Ti\n0.194020 0.337884 0.205846 Ti\n0.322361 0.150509 0.693000 Ti\n0.331354 0.658082 0.477596 V\n0.674977 0.857007 0.210687 V\n0.675848 0.335146 0.984614 V\n0.825368 0.161720 0.703984 V\n0.817522 0.657227 0.707608 V\n0.154360 0.819630 0.599861 O\n0.055753 0.534998 0.341210 O\n0.335937 0.672319 0.095827 O\n0.015784 0.011088 0.313543 O\n0.995070 0.995487 0.804721 O\n0.155232 0.330567 0.599224 O\n0.492446 0.952610 0.335480 O\n0.481837 0.526925 0.338069 O\n0.342939 0.167762 0.102119 O\n0.639115 0.819906 0.599968 O\n0.522578 0.480518 0.829661 O\n0.522450 0.039161 0.827040 O\n0.656967 0.328562 0.595531 O\n0.830399 0.674748 0.107074 O\n0.956853 0.476154 0.830522 O\n0.847339 0.184233 0.106638 O\n",
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],
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"formula_full": "Li1 Ti3 V5 O16",
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]
}