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{
"id": "mp-756483",
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"structure_string": "V4 Cr1 Cu1 O12\n1.0\n-1.452170 1.305591 5.571929\n6.736110 -0.008356 -0.059123\n-0.725707 6.698128 0.059636\nV Cr Cu O\n4 1 1 12\ndirect\n0.763275 0.211204 0.609304 V\n0.736844 0.609380 0.211312 V\n0.247413 0.383866 0.799823 V\n0.252565 0.799760 0.384001 V\n0.750089 0.081205 0.081140 Cr\n0.249361 0.906902 0.906318 Cu\n0.674373 0.037673 0.798949 O\n0.825968 0.799125 0.037777 O\n0.781001 0.093776 0.369989 O\n0.719077 0.370091 0.093734 O\n0.112144 0.183301 0.966863 O\n0.387961 0.966762 0.183412 O\n0.550295 0.367904 0.663809 O\n0.949712 0.663659 0.368070 O\n0.053922 0.363095 0.625034 O\n0.446174 0.625062 0.363226 O\n0.260175 0.614337 0.922873 O\n0.239650 0.922894 0.614363 O\n",
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{
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"structure_string": "Ca2 H8 Se2 O12\n1.0\n7.779602 3.344439 0.000000\n-7.779602 3.344439 0.000000\n0.000000 2.605465 5.271174\nCa H Se O\n2 8 2 12\ndirect\n0.830634 0.169366 0.250000 Ca\n0.169366 0.830634 0.750000 Ca\n0.765481 0.752700 0.070385 H\n0.247300 0.234519 0.429615 H\n0.234519 0.247300 0.929615 H\n0.752700 0.765481 0.570385 H\n0.835375 0.663401 0.242158 H\n0.336599 0.164625 0.257842 H\n0.164625 0.336599 0.757842 H\n0.663401 0.835375 0.742158 H\n0.668155 0.331845 0.750000 Se\n0.331845 0.668155 0.250000 Se\n0.172046 0.389692 0.443459 O\n0.625409 0.167287 0.592996 O\n0.374591 0.832713 0.407004 O\n0.167287 0.625409 0.092996 O\n0.717926 0.855498 0.565800 O\n0.144502 0.282074 0.934200 O\n0.282074 0.144502 0.434200 O\n0.855498 0.717926 0.065800 O\n0.827954 0.610308 0.556541 O\n0.389692 0.172046 0.943459 O\n0.832713 0.374591 0.907004 O\n0.610308 0.827954 0.056541 O\n",
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"volume": 274.2950728861247,
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"formula_full": "Ca2 H8 Se2 O12",
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},
{
"id": "mp-1194492",
"created_at": "2022-09-04T14:43:04.580619Z",
"structure_string": "Al4 Te2 S2 O18\n1.0\n9.533672 0.000000 0.000000\n0.000000 5.032037 0.000000\n0.000000 0.413916 7.223111\nAl Te S O\n4 2 2 18\ndirect\n0.926827 0.754007 0.064027 Al\n0.426827 0.245993 0.935973 Al\n0.073173 0.245993 0.935973 Al\n0.573173 0.754007 0.064027 Al\n0.250000 0.654962 0.160421 Te\n0.750000 0.345038 0.839579 Te\n0.250000 0.042433 0.604512 S\n0.750000 0.957567 0.395488 S\n0.250000 0.410783 0.958473 O\n0.750000 0.589217 0.041527 O\n0.110276 0.915461 0.059832 O\n0.610276 0.084539 0.940168 O\n0.889724 0.084539 0.940168 O\n0.389724 0.915461 0.059832 O\n0.032529 0.452254 0.148142 O\n0.532529 0.547746 0.851858 O\n0.967471 0.547746 0.851858 O\n0.467471 0.452254 0.148142 O\n0.250000 0.136070 0.407931 O\n0.750000 0.863930 0.592069 O\n0.250000 0.750253 0.609994 O\n0.750000 0.249747 0.390006 O\n0.121590 0.143362 0.697776 O\n0.621590 0.856638 0.302224 O\n0.878410 0.856638 0.302224 O\n0.378410 0.143362 0.697776 O\n",
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"density": 3.427487047879104,
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"formula_full": "Al4 Te2 S2 O18",
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},
{
"id": "mp-27517",
"created_at": "2022-09-04T14:43:04.435152Z",
"structure_string": "Rb4 Co2 I8\n1.0\n8.260109 0.000000 0.000000\n0.000000 7.823006 0.000000\n0.000000 3.503895 9.952295\nRb Co I\n4 2 8\ndirect\n0.250000 0.699938 0.962466 Rb\n0.750000 0.300062 0.037534 Rb\n0.750000 0.203154 0.585537 Rb\n0.250000 0.796846 0.414463 Rb\n0.750000 0.696510 0.214412 Co\n0.250000 0.303490 0.785588 Co\n0.250000 0.140192 0.043579 I\n0.750000 0.859808 0.956421 I\n0.250000 0.086534 0.646616 I\n0.750000 0.913466 0.353384 I\n0.001039 0.514604 0.723225 I\n0.501039 0.485396 0.276775 I\n0.998961 0.485396 0.276775 I\n0.498961 0.514604 0.723225 I\n",
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"density": 3.808470436508565,
"density_atomic": 0.021769344564517568,
"volume": 643.1061788979615,
"volume_molar": 27.66339952106619,
"formula_full": "Rb4 Co2 I8",
"formula_reduced": "Rb2CoI4",
"formula_anonymous": "AB2C4",
"energy": -46.091642160000006,
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},
{
"id": "mp-675681",
"created_at": "2022-09-04T14:43:04.442729Z",
"structure_string": "Ba8 Er6 F34\n1.0\n9.358102 0.000000 0.000000\n2.750247 8.979740 0.000000\n2.770889 2.075671 8.738978\nBa Er F\n8 6 34\ndirect\n0.886403 0.053885 0.313719 Ba\n0.267370 0.266892 0.267092 Ba\n0.055836 0.314147 0.885683 Ba\n0.686094 0.113373 0.945577 Ba\n0.313047 0.885676 0.056479 Ba\n0.944637 0.686920 0.114621 Ba\n0.733619 0.732821 0.732070 Ba\n0.114211 0.943694 0.686118 Ba\n0.468407 0.164345 0.608437 Er\n0.607513 0.469393 0.166358 Er\n0.836744 0.392165 0.531125 Er\n0.181962 0.608133 0.469636 Er\n0.391239 0.532681 0.826959 Er\n0.527414 0.822150 0.394920 Er\n0.999924 0.000370 0.999728 F\n0.454252 0.011805 0.185096 F\n0.138986 0.139607 0.138782 F\n0.363871 0.040831 0.489664 F\n0.011489 0.185535 0.454174 F\n0.266586 0.085499 0.779310 F\n0.185653 0.453781 0.011758 F\n0.489470 0.364164 0.039797 F\n0.778495 0.267527 0.085906 F\n0.546661 0.262529 0.349821 F\n0.699343 0.206244 0.589302 F\n0.260564 0.346609 0.547575 F\n0.040712 0.488417 0.363852 F\n0.410266 0.298735 0.795630 F\n0.914450 0.220960 0.732977 F\n0.348106 0.546501 0.256240 F\n0.794477 0.410735 0.300455 F\n0.452725 0.554107 0.498129 F\n0.193978 0.591368 0.709154 F\n0.651189 0.453000 0.737950 F\n0.086109 0.777857 0.267679 F\n0.591406 0.701894 0.199785 F\n0.959701 0.510290 0.636080 F\n0.739843 0.650090 0.453482 F\n0.287991 0.814429 0.403916 F\n0.452895 0.745457 0.656511 F\n0.221226 0.732872 0.914402 F\n0.510950 0.636073 0.959248 F\n0.814530 0.545941 0.988273 F\n0.731814 0.913353 0.222360 F\n0.988195 0.814696 0.546289 F\n0.636016 0.959824 0.511252 F\n0.860453 0.861206 0.860924 F\n0.546078 0.988321 0.814607 F\n",
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],
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"density": 6.2140097348362655,
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"formula_full": "Ba8 Er6 F34",
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{
"id": "mp-1042677",
"created_at": "2022-09-04T14:43:04.449010Z",
"structure_string": "Zn3 Fe4 Sb6 O24\n1.0\n6.945769 0.000000 0.000000\n-1.758389 8.115175 0.000000\n-2.743866 -3.243323 9.385739\nZn Fe Sb O\n3 4 6 24\ndirect\n0.000000 0.500000 0.500000 Zn\n0.283953 0.287515 0.791326 Zn\n0.716047 0.712485 0.208674 Zn\n0.378380 0.955824 0.610106 Fe\n0.621620 0.044176 0.389894 Fe\n0.042452 0.209546 0.013219 Fe\n0.957548 0.790454 0.986781 Fe\n0.781383 0.346917 0.727190 Sb\n0.218617 0.653083 0.272810 Sb\n0.893026 0.893279 0.666005 Sb\n0.399086 0.725462 0.875513 Sb\n0.106974 0.106721 0.333995 Sb\n0.600914 0.274538 0.124487 Sb\n0.852918 0.655449 0.578748 O\n0.147082 0.344551 0.421252 O\n0.249837 0.498190 0.741087 O\n0.750163 0.501810 0.258913 O\n0.786739 0.294693 0.534488 O\n0.213261 0.705307 0.465512 O\n0.661504 0.968550 0.576663 O\n0.338496 0.031450 0.423337 O\n0.660386 0.757607 0.017552 O\n0.339614 0.242393 0.982448 O\n0.488239 0.780065 0.279593 O\n0.511761 0.219935 0.720407 O\n0.135232 0.032072 0.646205 O\n0.068420 0.053118 0.135147 O\n0.931580 0.946882 0.864853 O\n0.552687 0.127300 0.233200 O\n0.447313 0.872700 0.766800 O\n0.200066 0.424426 0.172083 O\n0.799934 0.575574 0.827917 O\n0.994317 0.266949 0.829640 O\n0.005683 0.733051 0.170360 O\n0.233626 0.788102 0.986118 O\n0.766374 0.211898 0.013882 O\n0.864768 0.967928 0.353795 O\n",
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"formula_full": "Zn3 Fe4 Sb6 O24",
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{
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"created_at": "2022-09-04T14:43:04.452263Z",
"structure_string": "Li6 Nb1 Co3 P6 O24\n1.0\n8.708815 0.000000 0.000000\n4.220277 7.663415 0.000000\n4.300116 2.511236 7.208906\nLi Nb Co P O\n6 1 3 6 24\ndirect\n0.034419 0.020984 0.011625 Li\n0.737083 0.161207 0.356049 Li\n0.472239 0.500484 0.490880 Li\n0.309847 0.836159 0.643646 Li\n0.645682 0.314287 0.831480 Li\n0.834587 0.643959 0.312714 Li\n0.852820 0.850943 0.852670 Nb\n0.148126 0.152070 0.140875 Co\n0.355529 0.361662 0.352609 Co\n0.651188 0.650904 0.649367 Co\n0.051213 0.750301 0.438831 P\n0.444262 0.048960 0.746814 P\n0.749775 0.441967 0.045751 P\n0.249701 0.539292 0.958768 P\n0.541115 0.961786 0.252410 P\n0.955699 0.250417 0.533005 P\n0.130637 0.270736 0.506440 O\n0.279381 0.522601 0.122898 O\n0.062567 0.921486 0.261227 O\n0.544157 0.118107 0.282367 O\n0.234850 0.594777 0.440991 O\n0.984002 0.813927 0.611219 O\n0.260414 0.084363 0.904585 O\n0.473846 0.222072 0.577956 O\n0.595797 0.439645 0.234980 O\n0.178649 0.386899 0.002420 O\n0.099260 0.737463 0.903655 O\n0.380122 0.015774 0.191891 O\n0.612670 0.976470 0.818529 O\n0.906159 0.254789 0.075587 O\n0.818215 0.608472 0.983008 O\n0.418415 0.545449 0.776085 O\n0.545677 0.778521 0.419787 O\n0.737052 0.902903 0.096929 O\n0.971414 0.192010 0.384585 O\n0.776537 0.421112 0.549004 O\n0.465554 0.893412 0.696429 O\n0.903982 0.097152 0.733698 O\n0.692531 0.471223 0.892157 O\n0.894824 0.694256 0.467078 O\n",
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{
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"structure_string": "Ca12 Si8 P16\n1.0\n17.282624 0.000000 0.000000\n0.000000 6.950593 0.000000\n0.000000 2.629004 6.597810\nCa Si P\n12 8 16\ndirect\n0.316105 0.487659 0.215342 Ca\n0.816105 0.012341 0.784658 Ca\n0.683895 0.512341 0.784658 Ca\n0.183895 0.987659 0.215342 Ca\n0.062261 0.487713 0.256578 Ca\n0.562261 0.012287 0.743422 Ca\n0.937739 0.512287 0.743422 Ca\n0.437739 0.987713 0.256578 Ca\n0.558107 0.495059 0.261274 Ca\n0.058107 0.004941 0.738726 Ca\n0.441893 0.504941 0.738726 Ca\n0.941893 0.995059 0.261274 Ca\n0.741897 0.085452 0.316834 Si\n0.241897 0.414548 0.683166 Si\n0.258103 0.914548 0.683166 Si\n0.758103 0.585452 0.316834 Si\n0.871617 0.471399 0.212104 Si\n0.371617 0.028601 0.787896 Si\n0.128383 0.528601 0.787896 Si\n0.628383 0.971399 0.212104 Si\n0.698856 0.276063 0.500919 P\n0.198856 0.223937 0.499081 P\n0.301144 0.723937 0.499081 P\n0.801144 0.776063 0.500919 P\n0.814102 0.279116 0.044053 P\n0.314102 0.220884 0.955947 P\n0.185898 0.720884 0.955947 P\n0.685898 0.779116 0.044053 P\n0.931580 0.259734 0.494113 P\n0.431580 0.240266 0.505887 P\n0.068420 0.740266 0.505887 P\n0.568420 0.759734 0.494113 P\n0.561127 0.244575 0.009476 P\n0.061127 0.255425 0.990524 P\n0.438873 0.755425 0.990524 P\n0.938873 0.744575 0.009476 P\n",
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{
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{
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