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"results": [
{
"id": "mp-554935",
"created_at": "2022-09-04T14:44:27.857999Z",
"structure_string": "Pr32 Sb8 S60\n1.0\n-7.912313 7.912313 10.004686\n7.912313 -7.912313 10.004686\n7.912313 7.912313 -10.004686\nPr Sb S\n32 8 60\ndirect\n0.399210 0.892333 0.792915 Pr\n0.356295 0.649210 0.006877 Pr\n0.899210 0.106295 0.506877 Pr\n0.217685 0.583793 0.673151 Pr\n0.142333 0.149210 0.292915 Pr\n0.599418 0.392333 0.493123 Pr\n0.333793 0.160641 0.866108 Pr\n0.316912 0.472036 0.429753 Pr\n0.950804 0.280696 0.369777 Pr\n0.717685 0.044534 0.633892 Pr\n0.410641 0.083793 0.366108 Pr\n0.137158 0.792282 0.070247 Pr\n0.294534 0.467685 0.133892 Pr\n0.816912 0.387158 0.844876 Pr\n0.042282 0.887158 0.570247 Pr\n0.222036 0.292282 0.655124 Pr\n0.910641 0.544534 0.326849 Pr\n0.410919 0.780696 0.329892 Pr\n0.856295 0.849418 0.707085 Pr\n0.530696 0.700804 0.869777 Pr\n0.833793 0.967685 0.173151 Pr\n0.637158 0.566912 0.344876 Pr\n0.099418 0.606295 0.207085 Pr\n0.331027 0.200804 0.170108 Pr\n0.642333 0.349418 0.993123 Pr\n0.722036 0.066912 0.929753 Pr\n0.910919 0.581027 0.630223 Pr\n0.030696 0.160919 0.829892 Pr\n0.794534 0.660641 0.826849 Pr\n0.542282 0.972036 0.155124 Pr\n0.450804 0.081027 0.670108 Pr\n0.831027 0.660919 0.130223 Pr\n0.993963 0.314058 0.113126 Sb\n0.630837 0.243963 0.179906 Sb\n0.130837 0.950931 0.386874 Sb\n0.564058 0.743963 0.613126 Sb\n0.493963 0.380837 0.679906 Sb\n0.200931 0.880837 0.886874 Sb\n0.064058 0.450931 0.820094 Sb\n0.700931 0.814058 0.320094 Sb\n0.372984 0.672164 0.646877 S\n0.051182 0.383163 0.012626 S\n0.870629 0.066594 0.850482 S\n0.870383 0.462947 0.087231 S\n0.422164 0.275287 0.799180 S\n0.476107 0.622984 0.200820 S\n0.732721 0.841753 0.816189 S\n0.660913 0.468974 0.886574 S\n0.875716 0.962947 0.592564 S\n0.525287 0.172164 0.299180 S\n0.448896 0.438989 0.322942 S\n0.716112 0.566594 0.195965 S\n0.166532 0.775564 0.683811 S\n0.232721 0.416532 0.890968 S\n0.688989 0.198896 0.822942 S\n0.133163 0.620537 0.831981 S\n0.025287 0.726107 0.353123 S\n0.525564 0.341753 0.109032 S\n0.633163 0.801182 0.512626 S\n0.288556 0.120537 0.487374 S\n0.188989 0.366047 0.490093 S\n0.922164 0.122984 0.146877 S\n0.666532 0.982721 0.390968 S\n0.082400 0.968974 0.808061 S\n0.749464 0.749464 0.000000 S\n0.160913 0.274339 0.191939 S\n0.551182 0.538556 0.668019 S\n0.788556 0.301182 0.168019 S\n0.770147 0.120629 0.304035 S\n0.875954 0.698896 0.509907 S\n0.718974 0.410913 0.386574 S\n0.024339 0.332400 0.613426 S\n0.091753 0.482721 0.316189 S\n0.270147 0.966112 0.649518 S\n0.212947 0.625716 0.092564 S\n0.316594 0.620629 0.350482 S\n0.872984 0.226107 0.700820 S\n0.218974 0.832400 0.308061 S\n0.370383 0.283152 0.407436 S\n0.499464 0.999464 0.500000 S\n0.948896 0.625954 0.009907 S\n0.999464 0.499464 0.500000 S\n0.582400 0.774339 0.113426 S\n0.591753 0.275564 0.609032 S\n0.816594 0.466112 0.695965 S\n0.033152 0.125716 0.412769 S\n0.375716 0.783152 0.912769 S\n0.533152 0.120383 0.907436 S\n0.025564 0.916532 0.183811 S\n0.712947 0.620383 0.587231 S\n0.976107 0.775287 0.853123 S\n0.216112 0.020147 0.149518 S\n0.375954 0.866047 0.177058 S\n0.370537 0.038556 0.987374 S\n0.616047 0.938989 0.990093 S\n0.370629 0.520147 0.804035 S\n0.249464 0.249464 0.000000 S\n0.870537 0.883163 0.331981 S\n0.116047 0.125954 0.677058 S\n0.524339 0.910913 0.691939 S\n",
"nsites": 100,
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"elements": [
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"Sb",
"S"
],
"chemical_system": "Pr-S-Sb",
"density": 4.909333371343123,
"density_atomic": 0.03991440208248063,
"volume": 2505.361342839515,
"volume_molar": 15.08763866124218,
"formula_full": "Pr32 Sb8 S60",
"formula_reduced": "Pr8Sb2S15",
"formula_anonymous": "A2B8C15",
"energy": -634.0476729899999,
"energy_per_atom": -6.340476729899999,
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"updated_at": "2021-11-28T01:36:40.580000Z",
"spacegroup": 110
},
{
"id": "mp-17872",
"created_at": "2022-09-04T14:44:27.914735Z",
"structure_string": "Ba4 Y8 Te16\n1.0\n4.493268 0.000000 0.000000\n0.000000 13.830381 0.000000\n0.000000 0.000000 16.332114\nBa Y Te\n4 8 16\ndirect\n0.250000 0.238523 0.330359 Ba\n0.750000 0.761477 0.669641 Ba\n0.250000 0.738523 0.169641 Ba\n0.750000 0.261477 0.830359 Ba\n0.250000 0.559007 0.390334 Y\n0.750000 0.440993 0.609666 Y\n0.250000 0.059007 0.109666 Y\n0.750000 0.940993 0.890334 Y\n0.750000 0.419061 0.096404 Y\n0.250000 0.580939 0.903596 Y\n0.750000 0.919061 0.403596 Y\n0.250000 0.080939 0.596404 Y\n0.750000 0.027626 0.715909 Te\n0.250000 0.972374 0.284091 Te\n0.750000 0.527626 0.784091 Te\n0.250000 0.472374 0.215909 Te\n0.750000 0.409519 0.423824 Te\n0.250000 0.590481 0.576176 Te\n0.750000 0.909519 0.076176 Te\n0.250000 0.090481 0.923824 Te\n0.750000 0.204610 0.160966 Te\n0.250000 0.795390 0.839034 Te\n0.750000 0.704610 0.339034 Te\n0.250000 0.295390 0.660966 Te\n0.750000 0.127273 0.471300 Te\n0.250000 0.872727 0.528700 Te\n0.750000 0.627273 0.028700 Te\n0.250000 0.372727 0.971300 Te\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Y",
"Te"
],
"chemical_system": "Ba-Te-Y",
"density": 5.402660234468727,
"density_atomic": 0.027587932940234317,
"volume": 1014.9364963536185,
"volume_molar": 21.828894441081136,
"formula_full": "Ba4 Y8 Te16",
"formula_reduced": "Ba(YTe2)2",
"formula_anonymous": "AB2C4",
"energy": -160.09888731,
"energy_per_atom": -5.717817403928572,
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"updated_at": "2021-11-28T01:36:41.521000Z",
"spacegroup": 62
},
{
"id": "mp-1180144",
"created_at": "2022-09-04T14:44:27.946449Z",
"structure_string": "Mn1 Mo3\n1.0\n3.358639 -5.626593 0.000000\n3.358639 5.626593 0.000000\n-6.067369 0.000000 2.475085\nMn Mo\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.792642 0.207358 Mo\n0.792642 0.207358 0.000000 Mo\n0.207358 0.000000 0.792642 Mo\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Mn-Mo",
"density": 6.084260671165477,
"density_atomic": 0.042759345526028635,
"volume": 93.54680130838543,
"volume_molar": 14.08380012817123,
"formula_full": "Mn1 Mo3",
"formula_reduced": "MnMo3",
"formula_anonymous": "AB3",
"energy": -35.90630419,
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"updated_at": "2021-11-28T01:36:45.497000Z",
"spacegroup": 155
},
{
"id": "mp-758465",
"created_at": "2022-09-04T14:44:27.946940Z",
"structure_string": "Li8 Fe4 Si4 O16\n1.0\n5.036854 0.000000 0.000000\n0.000000 6.341048 0.000000\n0.000000 0.462184 10.976186\nLi Fe Si O\n8 4 4 16\ndirect\n0.311250 0.005372 0.584905 Li\n0.188750 0.005372 0.084905 Li\n0.808246 0.777568 0.674231 Li\n0.691754 0.777568 0.174231 Li\n0.308246 0.222432 0.825769 Li\n0.191754 0.222432 0.325769 Li\n0.811250 0.994628 0.915095 Li\n0.688750 0.994628 0.415095 Li\n0.791866 0.480932 0.906398 Fe\n0.708134 0.480932 0.406398 Fe\n0.291866 0.519068 0.593602 Fe\n0.208134 0.519068 0.093602 Fe\n0.313128 0.755592 0.838890 Si\n0.186872 0.755592 0.338890 Si\n0.813128 0.244408 0.661110 Si\n0.686872 0.244408 0.161110 Si\n0.200857 0.956674 0.909704 O\n0.299143 0.956674 0.409704 O\n0.641470 0.753372 0.838625 O\n0.858530 0.753372 0.338625 O\n0.205543 0.758142 0.695902 O\n0.294457 0.758142 0.195902 O\n0.215145 0.523052 0.906047 O\n0.284855 0.523052 0.406047 O\n0.715145 0.476948 0.593953 O\n0.784855 0.476948 0.093953 O\n0.705543 0.241858 0.804098 O\n0.794457 0.241858 0.304098 O\n0.141470 0.246628 0.661375 O\n0.358530 0.246628 0.161375 O\n0.700857 0.043326 0.590296 O\n0.799143 0.043326 0.090296 O\n",
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.0657931821120394,
"density_atomic": 0.09128052248954698,
"volume": 350.56766906285503,
"volume_molar": 6.5973995281300315,
"formula_full": "Li8 Fe4 Si4 O16",
"formula_reduced": "Li2FeSiO4",
"formula_anonymous": "ABC2D4",
"energy": -231.31745098,
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"updated_at": "2021-11-28T01:36:38.034000Z",
"spacegroup": 14
},
{
"id": "mp-1207503",
"created_at": "2022-09-04T14:44:27.997238Z",
"structure_string": "Zr2 Cu3 Sb1\n1.0\n2.795325 0.000000 0.000000\n0.000000 2.795325 0.000000\n0.000000 0.000000 16.111790\nZr Cu Sb\n2 3 1\ndirect\n0.500000 0.500000 0.171950 Zr\n0.500000 0.500000 0.828050 Zr\n0.500000 0.500000 0.665026 Cu\n0.500000 0.500000 0.334974 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Sb\n",
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"density": 6.5269570003031365,
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"volume": 125.89497907104031,
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"formula_full": "Zr2 Cu3 Sb1",
"formula_reduced": "Zr2Cu3Sb",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:36:33.011000Z",
"spacegroup": 123
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{
"id": "mp-1111787",
"created_at": "2022-09-04T14:44:28.001353Z",
"structure_string": "Rb2 Tl1 Au1 I6\n1.0\n0.000000 6.040433 6.040433\n6.040433 0.000000 6.040433\n6.040433 6.040433 0.000000\nRb Tl Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Au\n0.739778 0.260222 0.260222 I\n0.260222 0.260222 0.739778 I\n0.260222 0.739778 0.739778 I\n0.260222 0.739778 0.260222 I\n0.739778 0.260222 0.739778 I\n0.739778 0.739778 0.260222 I\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.022686410686619304,
"volume": 440.79251399156374,
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"formula_full": "Rb2 Tl1 Au1 I6",
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"formula_anonymous": "ABC2D6",
"energy": -26.15669374,
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"spacegroup": 225
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{
"id": "mp-1323783",
"created_at": "2022-09-04T14:44:27.403632Z",
"structure_string": "Ca3 Fe2 Mo2 O12\n1.0\n5.418815 0.000000 0.000000\n0.024478 5.534898 0.000000\n0.016236 0.002997 7.762831\nCa Fe Mo O\n3 2 2 12\ndirect\n0.990711 0.951967 0.751040 Ca\n0.006556 0.043623 0.249405 Ca\n0.486178 0.552304 0.251944 Ca\n0.494034 0.010637 0.498932 Fe\n0.998310 0.503281 0.003353 Fe\n0.503346 0.009990 0.990432 Mo\n0.993605 0.496371 0.511719 Mo\n0.723916 0.710319 0.534011 O\n0.800171 0.196243 0.966453 O\n0.279345 0.292661 0.445691 O\n0.210895 0.799312 0.038756 O\n0.205413 0.783956 0.458802 O\n0.297611 0.282670 0.054019 O\n0.810196 0.199693 0.533888 O\n0.708431 0.727744 0.963168 O\n0.069442 0.513272 0.745183 O\n0.417800 0.024010 0.755837 O\n0.575923 0.978405 0.246232 O\n0.912357 0.481939 0.253805 O\n",
"nsites": 19,
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"elements": [
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"volume": 232.82739427104514,
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"formula_full": "Ca3 Fe2 Mo2 O12",
"formula_reduced": "Ca3Fe2(MoO6)2",
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"spacegroup": 1
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{
"id": "mp-1112579",
"created_at": "2022-09-04T14:44:27.405333Z",
"structure_string": "Cs2 Li1 Au1 F6\n1.0\n0.000000 4.422464 4.422464\n4.422464 0.000000 4.422464\n4.422464 4.422464 0.000000\nCs Li Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Au\n0.753427 0.246573 0.246573 F\n0.246573 0.246573 0.753427 F\n0.246573 0.753427 0.753427 F\n0.246573 0.753427 0.246573 F\n0.753427 0.246573 0.753427 F\n0.753427 0.753427 0.246573 F\n",
"nsites": 10,
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"elements": [
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"volume": 172.99076317828926,
"volume_molar": 10.41774726039483,
"formula_full": "Cs2 Li1 Au1 F6",
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"spacegroup": 225
},
{
"id": "mp-24620",
"created_at": "2022-09-04T14:44:27.415043Z",
"structure_string": "Mg2 Mo2 H4 O10\n1.0\n5.758041 0.000000 0.000000\n-1.675894 5.648114 0.000000\n-0.571322 -1.496485 6.829533\nMg Mo H O\n2 2 4 10\ndirect\n0.639426 0.707290 0.194701 Mg\n0.360574 0.292710 0.805299 Mg\n0.744600 0.879234 0.746112 Mo\n0.255400 0.120766 0.253888 Mo\n0.069812 0.592841 0.188605 H\n0.930188 0.407159 0.811395 H\n0.869945 0.349558 0.200101 H\n0.130055 0.650442 0.799899 H\n0.378074 0.359812 0.122039 O\n0.621926 0.640188 0.877961 O\n0.356816 0.863165 0.173542 O\n0.643184 0.136835 0.826458 O\n0.359451 0.233776 0.506307 O\n0.640549 0.766224 0.493693 O\n0.924912 0.029035 0.212522 O\n0.075088 0.970965 0.787478 O\n0.096689 0.474217 0.781437 O\n0.903311 0.525783 0.218563 O\n",
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"H",
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],
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"density": 3.024233565927825,
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"volume": 222.11056384770657,
"volume_molar": 7.431005998743645,
"formula_full": "Mg2 Mo2 H4 O10",
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{
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{
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}