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{
"id": "mp-1013714",
"created_at": "2022-09-04T14:48:28.050699Z",
"structure_string": "Ba3 Sb1 As1\n1.0\n6.492956 0.000000 0.000000\n0.000000 6.492956 0.000000\n0.000000 0.000000 6.492956\nBa Sb As\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 As\n",
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{
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"structure_string": "B32 P4 H96 Rh4 C28\n1.0\n11.159240 0.000000 0.000000\n3.273083 12.145172 0.000000\n5.185670 4.073886 12.251946\nB P H Rh C\n32 4 96 4 28\ndirect\n0.406337 0.256463 0.813467 B\n0.593663 0.743537 0.186533 B\n0.513761 0.186665 0.917108 B\n0.486239 0.813335 0.082892 B\n0.453468 0.318212 0.956976 B\n0.546532 0.681788 0.043024 B\n0.356452 0.379681 0.863569 B\n0.643548 0.620319 0.136431 B\n0.613563 0.297288 0.868767 B\n0.386437 0.702712 0.131233 B\n0.505059 0.431854 0.831994 B\n0.494941 0.568146 0.168006 B\n0.473427 0.388612 0.732244 B\n0.526573 0.611388 0.267756 B\n0.630990 0.386962 0.733862 B\n0.369010 0.613038 0.266138 B\n0.023806 0.133847 0.813318 B\n0.976194 0.866153 0.186682 B\n0.854228 0.060865 0.893014 B\n0.145772 0.939135 0.106986 B\n0.924913 0.965342 0.807288 B\n0.075087 0.034658 0.192712 B\n0.074628 0.031153 0.737929 B\n0.925372 0.968847 0.262071 B\n0.803176 0.084638 0.779013 B\n0.196824 0.915362 0.220987 B\n0.954454 0.064377 0.671540 B\n0.045546 0.935623 0.328460 B\n0.022241 0.180540 0.675651 B\n0.977759 0.819460 0.324349 B\n0.865492 0.197853 0.665441 B\n0.134508 0.802147 0.334559 B\n0.567883 0.165579 0.614747 P\n0.432117 0.834421 0.385253 P\n0.925013 0.395435 0.810797 P\n0.074987 0.604565 0.189203 P\n0.283756 0.204975 0.004161 H\n0.716244 0.795025 0.995839 H\n0.336842 0.218146 0.790485 H\n0.663158 0.781854 0.209515 H\n0.540256 0.090025 0.971847 H\n0.459744 0.909975 0.028153 H\n0.432428 0.329187 0.043645 H\n0.567572 0.670813 0.956355 H\n0.254783 0.442393 0.874073 H\n0.745217 0.557607 0.125927 H\n0.700220 0.277431 0.914650 H\n0.299780 0.722569 0.085350 H\n0.504535 0.527438 0.831676 H\n0.495465 0.472562 0.168324 H\n0.447146 0.451349 0.650841 H\n0.552854 0.548651 0.349159 H\n0.715199 0.440188 0.663055 H\n0.284801 0.559812 0.336945 H\n0.670921 0.075246 0.473543 H\n0.329079 0.924754 0.526457 H\n0.778930 0.063469 0.544161 H\n0.221070 0.936531 0.455839 H\n0.804575 0.278025 0.442371 H\n0.195425 0.721975 0.557629 H\n0.856308 0.191698 0.354812 H\n0.143692 0.808302 0.645188 H\n0.704318 0.283296 0.366646 H\n0.295682 0.716704 0.633354 H\n0.458587 0.024526 0.615992 H\n0.541413 0.975474 0.384008 H\n0.387822 0.061925 0.737562 H\n0.612178 0.938075 0.262438 H\n0.570149 0.933648 0.810093 H\n0.429851 0.066352 0.189907 H\n0.495788 0.853986 0.772348 H\n0.504212 0.146014 0.227652 H\n0.648651 0.899787 0.686001 H\n0.351349 0.100213 0.313999 H\n0.507552 0.354084 0.498107 H\n0.492448 0.645916 0.501893 H\n0.371037 0.296599 0.602479 H\n0.628963 0.703401 0.397521 H\n0.365770 0.171539 0.499772 H\n0.634230 0.828461 0.500228 H\n0.370084 0.317588 0.414629 H\n0.629916 0.682412 0.585371 H\n0.513033 0.216434 0.397449 H\n0.486967 0.783566 0.602551 H\n0.045620 0.936509 0.929170 H\n0.954380 0.063491 0.070830 H\n0.096012 0.162495 0.841816 H\n0.903988 0.837505 0.158184 H\n0.783806 0.039387 0.985230 H\n0.216194 0.960613 0.014770 H\n0.911571 0.866684 0.829246 H\n0.088429 0.133316 0.170754 H\n0.182308 0.984949 0.703740 H\n0.817692 0.015051 0.296260 H\n0.692328 0.061391 0.795249 H\n0.307672 0.938609 0.204751 H\n0.973344 0.032209 0.595600 H\n0.026656 0.967791 0.404400 H\n0.097630 0.240982 0.601792 H\n0.902370 0.759018 0.398208 H\n0.816456 0.267331 0.597189 H\n0.183544 0.732669 0.402811 H\n0.153485 0.347292 0.726906 H\n0.846515 0.652708 0.273094 H\n0.118706 0.483105 0.747824 H\n0.881294 0.516895 0.252176 H\n0.033591 0.576559 0.585451 H\n0.966409 0.423441 0.414549 H\n0.193536 0.503395 0.546578 H\n0.806464 0.496605 0.453422 H\n0.058465 0.439048 0.567267 H\n0.941535 0.560952 0.432733 H\n0.987231 0.428521 0.943530 H\n0.012769 0.571479 0.056470 H\n0.027112 0.281511 0.949008 H\n0.972888 0.718489 0.050992 H\n0.792008 0.249870 0.049871 H\n0.207992 0.750130 0.950129 H\n0.850429 0.307433 0.119583 H\n0.149571 0.692567 0.880417 H\n0.747040 0.398670 0.041256 H\n0.252960 0.601330 0.958744 H\n0.725376 0.522661 0.854922 H\n0.274624 0.477339 0.145078 H\n0.807516 0.563755 0.714589 H\n0.192484 0.436245 0.285411 H\n0.968019 0.652480 0.744258 H\n0.031981 0.347520 0.255742 H\n0.804642 0.714879 0.791176 H\n0.195358 0.285121 0.208824 H\n0.881398 0.612979 0.886279 H\n0.118602 0.387021 0.113721 H\n0.619739 0.221744 0.739179 Rh\n0.380261 0.778256 0.260821 Rh\n0.841510 0.248102 0.797004 Rh\n0.158490 0.751898 0.202996 Rh\n0.365640 0.245830 0.940838 C\n0.634360 0.754170 0.059162 C\n0.707201 0.124333 0.505431 C\n0.292799 0.875667 0.494569 C\n0.771086 0.225525 0.412288 C\n0.228914 0.774475 0.587712 C\n0.481295 0.037175 0.681142 C\n0.518705 0.962825 0.318858 C\n0.553780 0.925374 0.740368 C\n0.446220 0.074626 0.259632 C\n0.459985 0.275317 0.540168 C\n0.540015 0.724683 0.459832 C\n0.426110 0.242073 0.458985 C\n0.573890 0.757927 0.541015 C\n0.001366 0.998749 0.868209 C\n0.998634 0.001251 0.131791 C\n0.087193 0.429601 0.717133 C\n0.912807 0.570399 0.282867 C\n0.092764 0.490564 0.597702 C\n0.907236 0.509436 0.402298 C\n0.948526 0.355435 0.945339 C\n0.051474 0.644565 0.054661 C\n0.827441 0.326521 0.043990 C\n0.172559 0.673479 0.956010 C\n0.821740 0.537987 0.794856 C\n0.178260 0.462013 0.205144 C\n0.872746 0.634051 0.804774 C\n0.127254 0.365949 0.195226 C\n",
"nsites": 164,
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"elements": [
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"P",
"H",
"Rh",
"C"
],
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"formula_full": "B32 P4 H96 Rh4 C28",
"formula_reduced": "B8PH24RhC7",
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"energy": -873.38484995,
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"updated_at": "2021-11-28T01:39:21.470000Z",
"spacegroup": 2
},
{
"id": "mp-12603",
"created_at": "2022-09-04T14:48:28.057140Z",
"structure_string": "Sc1 Sn1 Pt1\n1.0\n0.000000 3.247010 3.247010\n3.247010 0.000000 3.247010\n3.247010 3.247010 0.000000\nSc Sn Pt\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-20875",
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"structure_string": "Tb3 In3 Rh3\n1.0\n3.772487 -6.534140 0.000000\n3.772487 6.534140 0.000000\n0.000000 0.000000 3.961259\nTb In Rh\n3 3 3\ndirect\n0.000000 0.592765 0.500000 Tb\n0.407235 0.407235 0.500000 Tb\n0.592765 0.000000 0.500000 Tb\n0.744069 0.744069 0.000000 In\n0.000000 0.255931 0.000000 In\n0.255931 0.000000 0.000000 In\n0.333333 0.666667 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.666667 0.333333 0.000000 Rh\n",
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{
"id": "mp-1096936",
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{
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"structure_string": "Ga20 Ir12\n1.0\n5.878554 0.000000 0.000000\n0.000000 5.878554 0.000000\n0.000000 0.000000 14.423852\nGa Ir\n20 12\ndirect\n0.230314 0.349338 0.051650 Ga\n0.769686 0.650662 0.051650 Ga\n0.349338 0.769686 0.948350 Ga\n0.730314 0.150662 0.551650 Ga\n0.650662 0.230314 0.948350 Ga\n0.269686 0.849338 0.551650 Ga\n0.849338 0.730314 0.448350 Ga\n0.150662 0.269686 0.448350 Ga\n0.342279 0.303478 0.651287 Ga\n0.657721 0.696522 0.651287 Ga\n0.303478 0.657721 0.348713 Ga\n0.842279 0.196522 0.151287 Ga\n0.696522 0.342279 0.348713 Ga\n0.157721 0.803478 0.151287 Ga\n0.803478 0.842279 0.848713 Ga\n0.196522 0.157721 0.848713 Ga\n0.329206 0.170794 0.250000 Ga\n0.670794 0.829206 0.250000 Ga\n0.170794 0.670794 0.750000 Ga\n0.829206 0.329206 0.750000 Ga\n0.000000 0.000000 0.328654 Ir\n0.000000 0.000000 0.671346 Ir\n0.500000 0.500000 0.828654 Ir\n0.500000 0.500000 0.171346 Ir\n0.000000 0.500000 0.586309 Ir\n0.500000 0.000000 0.413691 Ir\n0.500000 0.000000 0.086309 Ir\n0.000000 0.500000 0.913691 Ir\n0.000000 0.500000 0.250000 Ir\n0.500000 0.000000 0.750000 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n",
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{
"id": "mp-16280",
"created_at": "2022-09-04T14:48:28.063380Z",
"structure_string": "Ca4 Sb4 O14\n1.0\n-3.702407 3.780274 5.173691\n3.702407 -3.780274 5.173691\n3.702407 3.780274 -5.173691\nCa Sb O\n4 4 14\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.443758 0.091942 0.772064 O\n0.556242 0.328306 0.648184 O\n0.180123 0.408059 0.351816 O\n0.819877 0.171694 0.227936 O\n0.556242 0.908059 0.227936 O\n0.443758 0.671694 0.351816 O\n0.819877 0.591941 0.648184 O\n0.180123 0.828306 0.772064 O\n0.598623 0.750000 0.848623 O\n0.401377 0.250000 0.151377 O\n0.176683 0.905837 0.270846 O\n0.823317 0.094163 0.729154 O\n0.865009 0.594163 0.270846 O\n0.134991 0.405837 0.729154 O\n",
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"density": 4.995404115590682,
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"volume": 289.646253786776,
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"formula_full": "Ca4 Sb4 O14",
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{
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{
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{
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