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{
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"results": [
{
"id": "mp-675892",
"created_at": "2022-09-04T14:45:36.222814Z",
"structure_string": "Yb2 Sb4 Te8\n1.0\n-4.939537 4.939537 4.833481\n4.939537 -4.939537 4.833481\n4.939537 4.939537 -4.833481\nYb Sb Te\n2 4 8\ndirect\n0.250000 0.750000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.615791 0.875000 0.240791 Sb\n0.634209 0.375000 0.759209 Sb\n0.125000 0.365791 0.740791 Sb\n0.625000 0.384209 0.259209 Sb\n0.966893 0.625849 0.718728 Te\n0.498165 0.657121 0.781272 Te\n0.342879 0.124151 0.841044 Te\n0.875849 0.716893 0.218728 Te\n0.751835 0.033107 0.658956 Te\n0.907121 0.248165 0.281272 Te\n0.374151 0.092879 0.341043 Te\n0.283107 0.501835 0.158956 Te\n",
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"spacegroup": 122
},
{
"id": "mp-1217185",
"created_at": "2022-09-04T14:45:36.231143Z",
"structure_string": "Ti3 Co1 S6\n1.0\n5.876468 -2.930264 0.000000\n5.876468 2.930264 0.000000\n4.415310 0.000000 4.860489\nTi Co S\n3 1 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.169402 0.169402 0.169402 Ti\n0.830598 0.830598 0.830598 Ti\n0.000000 0.000000 0.000000 Co\n0.592773 0.248969 0.917676 S\n0.917676 0.592773 0.248969 S\n0.248969 0.917676 0.592773 S\n0.751031 0.082324 0.407227 S\n0.082324 0.407227 0.751031 S\n0.407227 0.751031 0.082324 S\n",
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"elements": [
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"Co",
"S"
],
"chemical_system": "Co-S-Ti",
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"density_atomic": 0.05974023334350184,
"volume": 167.3913783111752,
"volume_molar": 10.080544422003081,
"formula_full": "Ti3 Co1 S6",
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"formula_anonymous": "AB3C6",
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"updated_at": "2021-11-28T01:37:04.997000Z",
"spacegroup": 148
},
{
"id": "mp-831271",
"created_at": "2022-09-04T14:45:36.433208Z",
"structure_string": "Li1 Fe3 O3 F4\n1.0\n3.350876 -4.203305 0.000000\n3.350876 4.203305 0.000000\n-1.921709 0.000000 5.020277\nLi Fe O F\n1 3 3 4\ndirect\n0.984107 0.984107 0.984107 Li\n0.534353 0.154435 0.534353 Fe\n0.534353 0.534353 0.154435 Fe\n0.154435 0.534353 0.534353 Fe\n0.766441 0.383486 0.383486 O\n0.383486 0.383486 0.766441 O\n0.383486 0.766441 0.383486 O\n0.818840 0.183114 0.818840 F\n0.251479 0.251479 0.251479 F\n0.818840 0.818840 0.183114 F\n0.183114 0.818840 0.818840 F\n",
"nsites": 11,
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"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.5046097345983567,
"density_atomic": 0.07778318953025203,
"volume": 141.41873155923744,
"volume_molar": 7.742213705003475,
"formula_full": "Li1 Fe3 O3 F4",
"formula_reduced": "LiFe3O3F4",
"formula_anonymous": "AB3C3D4",
"energy": -74.11202588,
"energy_per_atom": -6.737456898181819,
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"updated_at": "2021-11-28T01:37:10.095000Z",
"spacegroup": 160
},
{
"id": "mp-677094",
"created_at": "2022-09-04T14:45:36.455095Z",
"structure_string": "Mg1 Ti3 Nb2 Pb6 O18\n1.0\n2.844168 -4.926243 0.000000\n2.844168 4.926243 0.000000\n0.000000 0.000000 13.964480\nMg Ti Nb Pb O\n1 3 2 6 18\ndirect\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.837094 Ti\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.162906 Ti\n0.666667 0.333333 0.336161 Nb\n0.333333 0.666667 0.663839 Nb\n0.000000 0.000000 0.752545 Pb\n0.333333 0.666667 0.919529 Pb\n0.666667 0.333333 0.080471 Pb\n0.000000 0.000000 0.247455 Pb\n0.333333 0.666667 0.415827 Pb\n0.666667 0.333333 0.584173 Pb\n0.833690 0.667380 0.918437 O\n0.332620 0.166310 0.918437 O\n0.833690 0.166310 0.918437 O\n0.166310 0.332620 0.081563 O\n0.667380 0.833690 0.081563 O\n0.166310 0.833690 0.081563 O\n0.497119 0.994239 0.245004 O\n0.005761 0.502881 0.245004 O\n0.497119 0.502881 0.245004 O\n0.831294 0.662588 0.412371 O\n0.337412 0.168706 0.412371 O\n0.831294 0.168706 0.412371 O\n0.168706 0.337412 0.587629 O\n0.662588 0.831294 0.587629 O\n0.168706 0.831294 0.587629 O\n0.502881 0.005761 0.754996 O\n0.994239 0.497119 0.754996 O\n0.502881 0.497119 0.754996 O\n",
"nsites": 30,
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"elements": [
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"Ti",
"Nb",
"Pb",
"O"
],
"chemical_system": "Mg-Nb-O-Pb-Ti",
"density": 7.998589437824392,
"density_atomic": 0.07666469532975044,
"volume": 391.31440972880546,
"volume_molar": 7.855168189343934,
"formula_full": "Mg1 Ti3 Nb2 Pb6 O18",
"formula_reduced": "MgTi3Nb2(PbO3)6",
"formula_anonymous": "AB2C3D6E18",
"energy": -233.64215569,
"energy_per_atom": -7.7880718563333335,
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"updated_at": "2021-11-28T01:37:11.100000Z",
"spacegroup": 164
},
{
"id": "mp-1026711",
"created_at": "2022-09-04T14:45:36.940184Z",
"structure_string": "Mg14 Si1 B1\n1.0\n6.288944 -0.100734 0.000000\n-3.231710 5.597485 0.000000\n0.000000 0.000000 9.755483\nMg Si B\n14 1 1\ndirect\n0.177548 0.338774 0.625000 Mg\n0.176187 0.838093 0.625000 Mg\n0.746279 0.380081 0.125000 Mg\n0.661638 0.331744 0.625000 Mg\n0.746279 0.866197 0.125000 Mg\n0.661638 0.829893 0.625000 Mg\n0.312241 0.141177 0.325865 Mg\n0.312241 0.141177 0.924135 Mg\n0.312241 0.671065 0.325865 Mg\n0.312241 0.671065 0.924135 Mg\n0.831697 0.165849 0.374961 Mg\n0.831697 0.165849 0.875039 Mg\n0.832119 0.666060 0.371967 Mg\n0.832119 0.666060 0.878033 Mg\n0.149169 0.324584 0.125000 Si\n0.104666 0.802333 0.125000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Si",
"B"
],
"chemical_system": "B-Mg-Si",
"density": 1.8505233245163963,
"density_atomic": 0.047025723817909294,
"volume": 340.2393137414411,
"volume_molar": 12.806056496479753,
"formula_full": "Mg14 Si1 B1",
"formula_reduced": "Mg14SiB",
"formula_anonymous": "ABC14",
"energy": -31.77704068,
"energy_per_atom": -1.9860650425,
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"total_magnetization": 9.99e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.606000Z",
"spacegroup": 38
},
{
"id": "mp-1096835",
"created_at": "2022-09-04T14:45:36.957617Z",
"structure_string": "Ba4\n1.0\n-3.561742 -4.641180 0.000000\n-3.561742 4.641180 0.000000\n0.000000 0.000000 -6.578505\nBa\n4\ndirect\n0.355844 0.144156 0.250000 Ba\n0.644156 0.855844 0.750000 Ba\n0.986551 0.513449 0.250000 Ba\n0.013449 0.486551 0.750000 Ba\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.193889148209845,
"density_atomic": 0.018391278329159006,
"volume": 217.4943975296203,
"volume_molar": 32.74454691086924,
"formula_full": "Ba4",
"formula_reduced": "Ba",
"formula_anonymous": "A",
"energy": -5.62188725,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:12.727000Z",
"spacegroup": 63
},
{
"id": "mp-31063",
"created_at": "2022-09-04T14:45:37.686469Z",
"structure_string": "Nd1 Ni1 O2\n1.0\n3.962147 0.000000 0.000000\n0.000000 3.962147 0.000000\n0.000000 0.000000 3.268497\nNd Ni O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 4,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Nd-Ni-O",
"density": 7.603019090527668,
"density_atomic": 0.07795621272670836,
"volume": 51.310855929120464,
"volume_molar": 7.725029923031101,
"formula_full": "Nd1 Ni1 O2",
"formula_reduced": "NdNiO2",
"formula_anonymous": "ABC2",
"energy": -29.58133987,
"energy_per_atom": -7.3953349675,
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"updated_at": "2021-11-28T01:37:03.578000Z",
"spacegroup": 123
},
{
"id": "mp-752825",
"created_at": "2022-09-04T14:45:36.218876Z",
"structure_string": "Li6 Mn2 V2 P4 O16 F4\n1.0\n-0.687021 5.392654 -0.006117\n-10.552667 -0.095520 0.327486\n2.417997 2.505506 6.580874\nLi Mn V P O F\n6 2 2 4 16 4\ndirect\n0.597976 0.868159 0.845217 Li\n0.598016 0.368170 0.845248 Li\n0.043431 0.254313 0.486607 Li\n0.043380 0.754319 0.486619 Li\n0.416393 0.122676 0.139263 Li\n0.416420 0.622694 0.139293 Li\n0.991326 0.505664 0.502192 Mn\n0.991044 0.005415 0.502236 Mn\n0.999682 0.000074 0.000903 V\n0.999678 0.500049 0.000870 V\n0.354393 0.672683 0.763225 P\n0.354381 0.172700 0.763215 P\n0.641718 0.328117 0.240034 P\n0.641689 0.828130 0.240025 P\n0.241276 0.821136 0.923243 O\n0.241311 0.321151 0.923273 O\n0.209794 0.643194 0.612333 O\n0.209814 0.143172 0.612288 O\n0.648387 0.670166 0.666819 O\n0.648417 0.170171 0.666906 O\n0.670008 0.429814 0.119655 O\n0.669974 0.929813 0.119655 O\n0.326556 0.569320 0.880094 O\n0.326552 0.069315 0.880086 O\n0.346556 0.330971 0.337867 O\n0.346540 0.830976 0.337945 O\n0.789214 0.358819 0.388935 O\n0.789179 0.858810 0.388900 O\n0.755586 0.179146 0.080712 O\n0.755604 0.679174 0.080758 O\n0.089685 0.578283 0.255794 F\n0.089666 0.078238 0.255790 F\n0.917125 0.424171 0.742878 F\n0.917112 0.924120 0.742873 F\n",
"nsites": 34,
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"V",
"P",
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],
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"density": 3.100084998392191,
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"volume": 379.9231447958521,
"volume_molar": 6.72926663512495,
"formula_full": "Li6 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li3MnVP2(O4F)2",
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"energy": -250.20997919,
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"updated_at": "2021-11-28T01:37:11.241000Z",
"spacegroup": 1
},
{
"id": "mp-1194804",
"created_at": "2022-09-04T14:45:36.258547Z",
"structure_string": "K4 Th6 Mg2 Mo16 O64\n1.0\n9.163440 9.416799 0.000000\n-9.163440 9.416799 0.000000\n0.000000 0.069859 9.546480\nK Th Mg Mo O\n4 6 2 16 64\ndirect\n0.143337 0.622281 0.062507 K\n0.377719 0.856663 0.437493 K\n0.856663 0.377719 0.937493 K\n0.622281 0.143337 0.562507 K\n0.130879 0.869121 0.750000 Th\n0.869121 0.130879 0.250000 Th\n0.870479 0.631945 0.339418 Th\n0.368055 0.129521 0.160582 Th\n0.129521 0.368055 0.660582 Th\n0.631945 0.870479 0.839418 Th\n0.588749 0.411251 0.750000 Mg\n0.411251 0.588749 0.250000 Mg\n0.906116 0.858812 0.047840 Mo\n0.141188 0.093884 0.452160 Mo\n0.093884 0.141188 0.952160 Mo\n0.858812 0.906116 0.547840 Mo\n0.168838 0.649599 0.468727 Mo\n0.350401 0.831162 0.031273 Mo\n0.831162 0.350401 0.531273 Mo\n0.649599 0.168838 0.968727 Mo\n0.655700 0.587342 0.035480 Mo\n0.412658 0.344300 0.464520 Mo\n0.344300 0.412658 0.964520 Mo\n0.587342 0.655700 0.535480 Mo\n0.965458 0.607964 0.756811 Mo\n0.392036 0.034542 0.743189 Mo\n0.034542 0.392036 0.243189 Mo\n0.607964 0.965458 0.256811 Mo\n0.060575 0.702380 0.796480 O\n0.297620 0.939425 0.703520 O\n0.939425 0.297620 0.203520 O\n0.702380 0.060575 0.296480 O\n0.267092 0.619291 0.346872 O\n0.380709 0.732908 0.153128 O\n0.732908 0.380709 0.653128 O\n0.619291 0.267092 0.846872 O\n0.762107 0.582694 0.156646 O\n0.417306 0.237893 0.343354 O\n0.237893 0.417306 0.843354 O\n0.582694 0.762107 0.656646 O\n0.015027 0.480064 0.796427 O\n0.519936 0.984973 0.703573 O\n0.984973 0.519936 0.203573 O\n0.480064 0.015027 0.296427 O\n0.202292 0.762231 0.567739 O\n0.237769 0.797708 0.932261 O\n0.797708 0.237769 0.432261 O\n0.762231 0.202292 0.067739 O\n0.544049 0.570410 0.135823 O\n0.429590 0.455951 0.364177 O\n0.455951 0.429590 0.864177 O\n0.570410 0.544049 0.635823 O\n0.668042 0.483972 0.914586 O\n0.516028 0.331958 0.585414 O\n0.331958 0.516028 0.085414 O\n0.483972 0.668042 0.414586 O\n0.026509 0.878028 0.964980 O\n0.121972 0.973491 0.535020 O\n0.973491 0.121972 0.035020 O\n0.878028 0.026509 0.464980 O\n0.913658 0.741214 0.144345 O\n0.258786 0.086342 0.355655 O\n0.086342 0.258786 0.855655 O\n0.741214 0.913658 0.644345 O\n0.806242 0.857630 0.921454 O\n0.142370 0.193758 0.578546 O\n0.193758 0.142370 0.078546 O\n0.857630 0.806242 0.421454 O\n0.148714 0.544885 0.586631 O\n0.455115 0.851286 0.913369 O\n0.851286 0.455115 0.413369 O\n0.544885 0.148714 0.086631 O\n0.643103 0.708771 0.945395 O\n0.291229 0.356897 0.554605 O\n0.356897 0.291229 0.054605 O\n0.708771 0.643103 0.445395 O\n0.055973 0.676916 0.370125 O\n0.323084 0.944027 0.129875 O\n0.944027 0.323084 0.629875 O\n0.676916 0.055973 0.870125 O\n0.918672 0.617598 0.579495 O\n0.382402 0.081328 0.920505 O\n0.081328 0.382402 0.420505 O\n0.617598 0.918672 0.079495 O\n0.878551 0.961139 0.168140 O\n0.038861 0.121449 0.331860 O\n0.121449 0.038861 0.831860 O\n0.961139 0.878551 0.668140 O\n0.861900 0.626063 0.868959 O\n0.373937 0.138100 0.631041 O\n0.138100 0.373937 0.131041 O\n0.626063 0.861900 0.368959 O\n",
"nsites": 92,
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"elements": [
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"Th",
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"Mo",
"O"
],
"chemical_system": "K-Mg-Mo-O-Th",
"density": 4.189034109441147,
"density_atomic": 0.05584094040353749,
"volume": 1647.536723686191,
"volume_molar": 10.784454410116812,
"formula_full": "K4 Th6 Mg2 Mo16 O64",
"formula_reduced": "K2Th3Mg(MoO4)8",
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"energy": -777.8854836700001,
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"spacegroup": 15
},
{
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},
{
"id": "mp-1104505",
"created_at": "2022-09-04T14:45:36.284333Z",
"structure_string": "K1 Mn2 Cr2 O10\n1.0\n3.088205 4.797160 0.000000\n-3.088205 4.797160 0.000000\n0.000000 3.563698 7.469846\nK Mn Cr O\n1 2 2 10\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.074318 0.074318 0.733230 Cr\n0.925682 0.925682 0.266770 Cr\n0.184708 0.184708 0.849179 O\n0.815292 0.815292 0.150821 O\n0.185930 0.185930 0.520736 O\n0.814070 0.814070 0.479264 O\n0.739692 0.180803 0.785532 O\n0.180803 0.739692 0.785532 O\n0.260308 0.819197 0.214468 O\n0.819197 0.260308 0.214468 O\n0.687548 0.687548 0.924852 O\n0.312452 0.312452 0.075148 O\n",
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"elements": [
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],
"chemical_system": "Cr-K-Mn-O",
"density": 3.098316183898723,
"density_atomic": 0.06777340248692545,
"volume": 221.32576275617467,
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"formula_full": "K1 Mn2 Cr2 O10",
"formula_reduced": "KMn2Cr2O10",
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},
{
"id": "mp-773874",
"created_at": "2022-09-04T14:45:33.830357Z",
"structure_string": "Cu1 Sb3 P6 O24\n1.0\n7.764789 -4.300973 0.000000\n7.764789 4.300973 0.000000\n5.382449 0.000000 7.058297\nCu Sb P O\n1 3 6 24\ndirect\n0.144813 0.144813 0.144813 Cu\n0.856855 0.856855 0.856855 Sb\n0.643500 0.643500 0.643500 Sb\n0.356625 0.356625 0.356625 Sb\n0.532303 0.963978 0.248439 P\n0.248439 0.532303 0.963978 P\n0.963978 0.248439 0.532303 P\n0.039410 0.755464 0.456853 P\n0.755464 0.456853 0.039410 P\n0.456853 0.039410 0.755464 P\n0.487222 0.867292 0.723294 O\n0.867292 0.723294 0.487222 O\n0.720057 0.940786 0.076029 O\n0.723294 0.487222 0.867292 O\n0.560378 0.781485 0.424067 O\n0.365178 0.985787 0.225526 O\n0.076029 0.720057 0.940786 O\n0.424067 0.560378 0.781485 O\n0.781485 0.424067 0.560378 O\n0.014118 0.771935 0.635827 O\n0.057615 0.926469 0.280035 O\n0.771935 0.635827 0.014118 O\n0.225526 0.365178 0.985787 O\n0.940786 0.076029 0.720057 O\n0.985787 0.225526 0.365178 O\n0.217800 0.573320 0.443797 O\n0.573320 0.443797 0.217800 O\n0.926469 0.280035 0.057615 O\n0.635827 0.014118 0.771935 O\n0.443797 0.217800 0.573320 O\n0.274995 0.515836 0.132912 O\n0.280035 0.057615 0.926469 O\n0.132913 0.274995 0.515836 O\n0.515836 0.132912 0.274995 O\n",
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}