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{
"id": "mp-1187706",
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{
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},
{
"id": "mp-1233409",
"created_at": "2022-09-04T14:44:00.708309Z",
"structure_string": "Er6 Mg1 Ta2 O14\n1.0\n6.432941 0.082685 0.047292\n-2.242019 6.030167 0.047292\n0.053035 0.077356 7.730275\nEr Mg Ta O\n6 1 2 14\ndirect\n0.032062 0.509754 0.212867 Er\n0.993304 0.006696 0.000000 Er\n0.961160 0.038840 0.500000 Er\n0.490246 0.967938 0.787133 Er\n0.511802 0.062443 0.230951 Er\n0.937557 0.488198 0.769049 Er\n0.235322 0.764678 0.500000 Mg\n0.480694 0.519306 0.000000 Ta\n0.522296 0.477704 0.500000 Ta\n0.122309 0.845453 0.720294 O\n0.154547 0.877691 0.279706 O\n0.183514 0.440549 0.522222 O\n0.140458 0.380775 0.971823 O\n0.619225 0.859542 0.028177 O\n0.559451 0.816486 0.477778 O\n0.465817 0.425276 0.250128 O\n0.574724 0.534183 0.749872 O\n0.410526 0.164600 0.979438 O\n0.434024 0.158625 0.526751 O\n0.835400 0.589474 0.020562 O\n0.841375 0.565976 0.473249 O\n0.845135 0.121778 0.746950 O\n0.878222 0.154865 0.253050 O\n",
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"energy": -203.54689220000003,
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{
"id": "mp-777883",
"created_at": "2022-09-04T14:44:00.714327Z",
"structure_string": "Ba24 Y4 Cl60\n1.0\n7.796370 7.537175 0.000000\n-7.796370 7.537175 0.000000\n0.000000 0.046225 31.055912\nBa Y Cl\n24 4 60\ndirect\n0.975692 0.996532 0.613437 Ba\n0.996532 0.975692 0.113437 Ba\n0.547096 0.060315 0.637722 Ba\n0.761212 0.815862 0.743126 Ba\n0.060315 0.547096 0.137722 Ba\n0.815862 0.761212 0.243126 Ba\n0.917585 0.557353 0.627958 Ba\n0.671260 0.777599 0.522734 Ba\n0.557353 0.917585 0.127958 Ba\n0.777599 0.671260 0.022734 Ba\n0.459184 0.608473 0.646502 Ba\n0.608473 0.459184 0.146502 Ba\n0.391527 0.540816 0.853498 Ba\n0.540816 0.391527 0.353498 Ba\n0.222401 0.328740 0.977266 Ba\n0.442647 0.082415 0.872042 Ba\n0.328740 0.222401 0.477266 Ba\n0.082415 0.442647 0.372042 Ba\n0.184138 0.238788 0.756874 Ba\n0.939685 0.452904 0.862278 Ba\n0.238788 0.184138 0.256874 Ba\n0.452904 0.939685 0.362278 Ba\n0.003468 0.024308 0.886563 Ba\n0.024308 0.003468 0.386563 Ba\n0.703560 0.752100 0.886577 Y\n0.752100 0.703560 0.386577 Y\n0.247900 0.296440 0.613423 Y\n0.296440 0.247900 0.113423 Y\n0.876656 0.829794 0.945618 Cl\n0.829794 0.876656 0.445618 Cl\n0.902782 0.784055 0.831375 Cl\n0.938804 0.757131 0.559587 Cl\n0.784055 0.902782 0.331375 Cl\n0.757131 0.938804 0.059587 Cl\n0.765485 0.544883 0.933275 Cl\n0.505960 0.845340 0.702776 Cl\n0.544883 0.765485 0.433275 Cl\n0.993168 0.290575 0.617642 Cl\n0.845340 0.505960 0.202776 Cl\n0.680528 0.552077 0.830863 Cl\n0.290575 0.993168 0.117642 Cl\n0.453560 0.831561 0.584884 Cl\n0.711123 0.573525 0.697011 Cl\n0.510637 0.733360 0.935491 Cl\n0.969711 0.265460 0.935101 Cl\n0.213640 0.013079 0.818194 Cl\n0.552077 0.680528 0.330863 Cl\n0.831561 0.453560 0.084884 Cl\n0.573525 0.711123 0.197011 Cl\n0.733360 0.510637 0.435491 Cl\n0.265460 0.969711 0.435101 Cl\n0.013079 0.213640 0.318194 Cl\n0.524822 0.809285 0.825738 Cl\n0.662092 0.550238 0.581016 Cl\n0.943710 0.208253 0.811021 Cl\n0.809285 0.524822 0.325738 Cl\n0.550238 0.662092 0.081016 Cl\n0.208253 0.943710 0.311021 Cl\n0.791747 0.056290 0.688979 Cl\n0.449762 0.337908 0.918984 Cl\n0.190715 0.475178 0.674262 Cl\n0.056290 0.791747 0.188979 Cl\n0.337908 0.449762 0.418984 Cl\n0.475178 0.190715 0.174262 Cl\n0.986921 0.786360 0.681806 Cl\n0.734540 0.030289 0.564899 Cl\n0.266640 0.489363 0.564509 Cl\n0.426475 0.288877 0.802989 Cl\n0.168439 0.546440 0.915116 Cl\n0.447923 0.319472 0.669137 Cl\n0.786360 0.986921 0.181806 Cl\n0.030289 0.734540 0.064899 Cl\n0.489363 0.266640 0.064509 Cl\n0.288877 0.426475 0.302989 Cl\n0.546440 0.168439 0.415116 Cl\n0.709425 0.006832 0.882358 Cl\n0.319472 0.447923 0.169137 Cl\n0.154660 0.494040 0.797224 Cl\n0.006832 0.709425 0.382358 Cl\n0.455117 0.234515 0.566725 Cl\n0.494040 0.154660 0.297224 Cl\n0.234515 0.455117 0.066725 Cl\n0.242869 0.061196 0.940413 Cl\n0.215945 0.097218 0.668625 Cl\n0.061196 0.242869 0.440413 Cl\n0.097218 0.215945 0.168625 Cl\n0.170206 0.123344 0.554382 Cl\n0.123344 0.170206 0.054382 Cl\n",
"nsites": 88,
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"elements": [
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"density": 2.6290586219314425,
"density_atomic": 0.02411056282417393,
"volume": 3649.852582942142,
"volume_molar": 24.977188645144494,
"formula_full": "Ba24 Y4 Cl60",
"formula_reduced": "Ba6YCl15",
"formula_anonymous": "AB6C15",
"energy": -432.11267256,
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{
"id": "mp-1215417",
"created_at": "2022-09-04T14:44:00.715392Z",
"structure_string": "Zn2 Cu4 Ge2 Se4 S4\n1.0\n6.377599 0.000000 0.000000\n0.000000 6.721651 0.000000\n0.000000 0.000000 7.746315\nZn Cu Ge Se S\n2 4 2 4 4\ndirect\n0.007953 0.143470 0.500000 Zn\n0.507953 0.856530 0.000000 Zn\n0.496094 0.312741 0.747952 Cu\n0.496094 0.312741 0.252048 Cu\n0.996094 0.687259 0.752048 Cu\n0.996094 0.687259 0.247952 Cu\n0.506656 0.840873 0.500000 Ge\n0.006656 0.159127 0.000000 Ge\n0.876041 0.339259 0.751593 Se\n0.876041 0.339259 0.248407 Se\n0.376041 0.660741 0.748407 Se\n0.376041 0.660741 0.251593 Se\n0.868332 0.820816 0.500000 S\n0.368332 0.179184 0.000000 S\n0.381789 0.157812 0.500000 S\n0.881789 0.842188 0.000000 S\n",
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"density": 4.872479586752662,
"density_atomic": 0.04818275860069893,
"volume": 332.06899033315017,
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"formula_full": "Zn2 Cu4 Ge2 Se4 S4",
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"energy": -69.01817201,
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{
"id": "mp-1218301",
"created_at": "2022-09-04T14:44:00.718568Z",
"structure_string": "Sr4 Li4 Ti16 Cr4 O44\n1.0\n5.834198 0.000000 0.000000\n0.000000 9.991701 0.000000\n0.000000 0.000000 13.961280\nSr Li Ti Cr O\n4 4 16 4 44\ndirect\n0.748730 0.603819 0.595332 Sr\n0.748730 0.896181 0.095332 Sr\n0.248730 0.396181 0.404668 Sr\n0.248730 0.103819 0.904668 Sr\n0.750287 0.921120 0.540127 Li\n0.750287 0.578880 0.040127 Li\n0.250287 0.078880 0.459873 Li\n0.250287 0.421120 0.959873 Li\n0.745150 0.273993 0.502748 Ti\n0.745150 0.226007 0.002748 Ti\n0.245150 0.726007 0.497252 Ti\n0.245150 0.773993 0.997252 Ti\n0.742289 0.930703 0.831928 Ti\n0.742289 0.569297 0.331928 Ti\n0.242289 0.069297 0.168072 Ti\n0.242289 0.430703 0.668072 Ti\n0.755429 0.388140 0.834089 Ti\n0.755429 0.111860 0.334089 Ti\n0.255429 0.611860 0.165911 Ti\n0.255429 0.888140 0.665911 Ti\n0.998586 0.340195 0.172104 Ti\n0.498586 0.659805 0.827896 Ti\n0.498586 0.840195 0.327896 Ti\n0.998586 0.159805 0.672104 Ti\n0.501123 0.164905 0.671146 Cr\n0.001123 0.835095 0.328854 Cr\n0.001123 0.664905 0.828854 Cr\n0.501123 0.335095 0.171146 Cr\n0.744056 0.755560 0.761167 O\n0.744056 0.744440 0.261167 O\n0.244056 0.244440 0.238833 O\n0.244056 0.255560 0.738833 O\n0.750252 0.059841 0.934566 O\n0.750252 0.440159 0.434566 O\n0.250252 0.940159 0.065434 O\n0.250252 0.559841 0.565434 O\n0.746360 0.569348 0.897051 O\n0.746360 0.930652 0.397051 O\n0.246360 0.430652 0.102949 O\n0.246360 0.069348 0.602949 O\n0.529820 0.315573 0.913871 O\n0.973811 0.184028 0.414259 O\n0.029820 0.684427 0.086129 O\n0.473811 0.815972 0.585741 O\n0.473811 0.684028 0.085741 O\n0.029820 0.815573 0.586129 O\n0.973811 0.315972 0.914259 O\n0.529820 0.184427 0.413871 O\n0.755183 0.246198 0.744902 O\n0.755183 0.253802 0.244902 O\n0.255183 0.753802 0.255098 O\n0.255183 0.746198 0.755098 O\n0.507482 0.825849 0.914670 O\n0.997900 0.672193 0.415374 O\n0.007482 0.174151 0.085330 O\n0.497900 0.327807 0.584626 O\n0.497900 0.172193 0.084626 O\n0.007482 0.325849 0.585330 O\n0.997900 0.827807 0.915374 O\n0.507482 0.674151 0.414670 O\n0.756422 0.104843 0.586497 O\n0.756422 0.395157 0.086497 O\n0.256422 0.895157 0.413503 O\n0.256422 0.604843 0.913503 O\n0.497932 0.502572 0.743166 O\n0.999191 0.999712 0.242381 O\n0.997932 0.497428 0.256834 O\n0.499191 0.000288 0.757619 O\n0.499191 0.499712 0.257619 O\n0.997932 0.002572 0.756834 O\n0.999191 0.500288 0.742381 O\n0.497932 0.997428 0.243166 O\n",
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"volume_molar": 6.807133007114574,
"formula_full": "Sr4 Li4 Ti16 Cr4 O44",
"formula_reduced": "SrLiTi4CrO11",
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"energy": -629.0137778300001,
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"spacegroup": 33
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{
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"created_at": "2022-09-04T14:44:00.723724Z",
"structure_string": "Fe4 Se8 O24\n1.0\n-5.442408 5.442408 5.134822\n5.442408 -5.442408 5.134822\n5.442408 5.442408 -5.134822\nFe Se O\n4 8 24\ndirect\n0.625000 0.584405 0.459405 Fe\n0.125000 0.165595 0.540595 Fe\n0.415595 0.875000 0.040595 Fe\n0.834405 0.375000 0.959405 Fe\n0.847641 0.140598 0.179172 Se\n0.402359 0.081531 0.792957 Se\n0.918469 0.711426 0.320828 Se\n0.288574 0.609402 0.207043 Se\n0.859402 0.038574 0.707043 Se\n0.390598 0.597641 0.679172 Se\n0.331531 0.152359 0.292957 Se\n0.961426 0.668469 0.820828 Se\n0.401694 0.059246 0.969406 O\n0.830758 0.454558 0.778116 O\n0.160159 0.690754 0.842447 O\n0.499978 0.790121 0.874493 O\n0.848306 0.317712 0.157553 O\n0.915627 0.625484 0.125507 O\n0.704558 0.580758 0.278116 O\n0.750022 0.124516 0.790143 O\n0.309246 0.151694 0.469406 O\n0.940754 0.910159 0.342447 O\n0.089841 0.432288 0.030594 O\n0.419242 0.697359 0.123800 O\n0.374516 0.500022 0.290143 O\n0.875484 0.665627 0.625507 O\n0.040121 0.249978 0.374493 O\n0.209879 0.084373 0.709857 O\n0.573558 0.295442 0.876200 O\n0.676442 0.052641 0.221884 O\n0.545442 0.323558 0.376200 O\n0.682288 0.839841 0.530594 O\n0.567712 0.598306 0.657553 O\n0.334373 0.959879 0.209857 O\n0.947359 0.169242 0.623800 O\n0.302641 0.426442 0.721884 O\n",
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"formula_full": "Fe4 Se8 O24",
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{
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{
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{
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.105252 0.000000 0.000000\n0.134753 5.879946 0.000000\n1.824767 0.438658 9.567401\nLi Mn Co O\n9 2 5 16\ndirect\n0.501143 0.246869 0.999441 Li\n0.258368 0.496001 0.254994 Li\n0.507929 0.756637 0.004841 Li\n0.247514 0.004054 0.254389 Li\n0.750040 0.004669 0.746512 Li\n0.745919 0.491432 0.742965 Li\n0.991606 0.744132 0.496224 Li\n0.997169 0.251127 0.499889 Li\n0.744422 0.247903 0.252129 Li\n0.996487 0.005934 0.005628 Mn\n0.998193 0.501627 0.004953 Mn\n0.506616 0.493328 0.492911 Co\n0.254925 0.754079 0.748860 Co\n0.750984 0.748668 0.250722 Co\n0.501278 0.996981 0.494610 Co\n0.251102 0.254523 0.746908 Co\n0.345473 0.006812 0.876356 O\n0.117063 0.242751 0.110012 O\n0.355465 0.510298 0.872754 O\n0.103897 0.773257 0.131962 O\n0.608038 0.754899 0.615409 O\n0.615133 0.260051 0.623411 O\n0.857910 0.515676 0.366723 O\n0.834491 0.972467 0.369383 O\n0.656048 0.523740 0.130494 O\n0.402225 0.729798 0.364640 O\n0.654846 0.987158 0.125857 O\n0.377245 0.233499 0.388060 O\n0.880594 0.233901 0.880129 O\n0.896158 0.763325 0.889207 O\n0.152985 0.996054 0.627254 O\n0.138732 0.498349 0.632371 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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]
}