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{
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"results": [
{
"id": "mp-1204548",
"created_at": "2022-09-04T14:41:32.402151Z",
"structure_string": "Ca8 Al4 P4 H20 O26 F16\n1.0\n-6.067071 -0.004601 -1.565196\n-0.231392 -9.936716 -0.051717\n-6.114596 -0.000493 12.143397\nCa Al P H O F\n8 4 4 20 26 16\ndirect\n0.989240 0.299200 0.854531 Ca\n0.010760 0.700800 0.145469 Ca\n0.543162 0.220686 0.367688 Ca\n0.456838 0.779314 0.632312 Ca\n0.330652 0.401555 0.606119 Ca\n0.669348 0.598445 0.393881 Ca\n0.128716 0.885770 0.897166 Ca\n0.871284 0.114230 0.102834 Ca\n0.699028 0.446385 0.121657 Al\n0.300972 0.553615 0.878343 Al\n0.204023 0.059355 0.624154 Al\n0.795977 0.940645 0.375846 Al\n0.287419 0.888243 0.419291 P\n0.712581 0.111757 0.580709 P\n0.222067 0.380922 0.078096 P\n0.777933 0.619078 0.921904 P\n0.213473 0.218482 0.236150 H\n0.786527 0.781518 0.763850 H\n0.145673 0.123202 0.329891 H\n0.854327 0.876798 0.670109 H\n0.984224 0.325015 0.372339 H\n0.015776 0.674985 0.627661 H\n0.820636 0.345261 0.477820 H\n0.179364 0.654739 0.522180 H\n0.594860 0.232257 0.778759 H\n0.405140 0.767743 0.221241 H\n0.507887 0.282417 0.889137 H\n0.492113 0.717583 0.110863 H\n0.463521 0.954953 0.116590 H\n0.536479 0.045047 0.883410 H\n0.400146 0.109390 0.097525 H\n0.599854 0.890610 0.902475 H\n0.837979 0.482417 0.713410 H\n0.162021 0.517583 0.286590 H\n0.826125 0.346419 0.655830 H\n0.173875 0.653581 0.344170 H\n0.099205 0.936199 0.369855 O\n0.900795 0.063801 0.630145 O\n0.491317 0.969963 0.371851 O\n0.508683 0.030037 0.628149 O\n0.332961 0.734465 0.401700 O\n0.667039 0.265535 0.598300 O\n0.234202 0.910378 0.535190 O\n0.765798 0.089622 0.464810 O\n0.192424 0.230994 0.107545 O\n0.807576 0.769006 0.892455 O\n0.399969 0.444077 0.124247 O\n0.600031 0.555923 0.875753 O\n0.007198 0.462232 0.121392 O\n0.992802 0.537768 0.878608 O\n0.273955 0.391911 0.960230 O\n0.726045 0.608089 0.039770 O\n0.206640 0.213177 0.310020 O\n0.793360 0.786823 0.689980 O\n0.845624 0.371437 0.405879 O\n0.154376 0.628563 0.594121 O\n0.618179 0.221342 0.847578 O\n0.381821 0.778658 0.152422 O\n0.520305 0.047067 0.106701 O\n0.479695 0.952933 0.893299 O\n0.919756 0.398654 0.693804 O\n0.080244 0.601346 0.306196 O\n0.190297 0.196279 0.713963 F\n0.809703 0.803721 0.286037 F\n0.270502 0.188530 0.524724 F\n0.729498 0.811470 0.475276 F\n0.004719 0.098921 0.929531 F\n0.995281 0.901079 0.070469 F\n0.659623 0.562980 0.228388 F\n0.340377 0.437020 0.771612 F\n0.413393 0.426674 0.432948 F\n0.586607 0.573326 0.567052 F\n0.681129 0.299778 0.206683 F\n0.318871 0.700222 0.793317 F\n0.161457 0.932973 0.726512 F\n0.838543 0.067027 0.273488 F\n0.772245 0.323757 0.018558 F\n0.227755 0.676243 0.981442 F\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Ca",
"Al",
"P",
"H",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-O-P",
"density": 2.59480811268345,
"density_atomic": 0.0942972617237562,
"volume": 827.1714212497599,
"volume_molar": 6.386336835147832,
"formula_full": "Ca8 Al4 P4 H20 O26 F16",
"formula_reduced": "Ca4Al2P2H10O13F8",
"formula_anonymous": "A2B2C4D8E10F13",
"energy": -492.93432879,
"energy_per_atom": -6.319670881923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -467.6803287899999,
"band_gap": 5.421900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017256,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.563000Z",
"spacegroup": 2
},
{
"id": "mp-1204279",
"created_at": "2022-09-04T14:41:35.251203Z",
"structure_string": "Si16 Te8 H176 Pd8 C64 Cl16\n1.0\n13.097466 -0.031149 0.460921\n-0.049164 13.319476 1.498432\n-0.050004 0.079834 23.265264\nSi Te H Pd C Cl\n16 8 176 8 64 16\ndirect\n0.242571 0.355132 0.346160 Si\n0.757429 0.644868 0.653840 Si\n0.185063 0.419414 0.629166 Si\n0.814936 0.580586 0.370834 Si\n0.301514 0.913499 0.630720 Si\n0.698486 0.086501 0.369280 Si\n0.078792 0.828914 0.852093 Si\n0.921208 0.171086 0.147907 Si\n0.582868 0.725438 0.876325 Si\n0.417132 0.274562 0.123675 Si\n0.248973 0.887719 0.346266 Si\n0.751027 0.112281 0.653734 Si\n0.115593 0.708607 0.139446 Si\n0.884407 0.291393 0.860554 Si\n0.631520 0.703532 0.164355 Si\n0.368480 0.296468 0.835645 Si\n0.266448 0.846072 0.494085 Te\n0.733552 0.153928 0.505915 Te\n0.236692 0.339877 0.495604 Te\n0.763308 0.660123 0.504396 Te\n0.653469 0.736660 0.016282 Te\n0.346531 0.263340 0.983718 Te\n0.153727 0.762299 0.991695 Te\n0.846273 0.237701 0.008305 Te\n0.325817 0.018215 0.534044 H\n0.674183 0.981785 0.465956 H\n0.421514 0.923354 0.543592 H\n0.578486 0.076646 0.456408 H\n0.392194 0.927151 0.409851 H\n0.607806 0.072849 0.590149 H\n0.286950 0.010978 0.416804 H\n0.713050 0.989022 0.583196 H\n0.075747 0.422399 0.541978 H\n0.924253 0.577601 0.458022 H\n0.173894 0.516248 0.530098 H\n0.826106 0.483752 0.469902 H\n0.235449 0.493663 0.410896 H\n0.764551 0.506337 0.589104 H\n0.117092 0.425563 0.414578 H\n0.882908 0.574437 0.585422 H\n0.556613 0.602453 0.091706 H\n0.443387 0.397547 0.908294 H\n0.491742 0.720080 0.091039 H\n0.508258 0.279920 0.908961 H\n0.475084 0.696209 0.968738 H\n0.524916 0.303791 0.031262 H\n0.564717 0.596846 0.963656 H\n0.435283 0.403154 0.036344 H\n0.992614 0.781798 0.064220 H\n0.007386 0.218202 0.935780 H\n0.091965 0.869387 0.074712 H\n0.908035 0.130613 0.925288 H\n0.053903 0.917604 0.940897 H\n0.946097 0.082396 0.059103 H\n0.971837 0.810199 0.945261 H\n0.028163 0.189801 0.054739 H\n0.388193 0.956155 0.275651 H\n0.611807 0.043845 0.724349 H\n0.269556 0.949002 0.241316 H\n0.730444 0.050998 0.758684 H\n0.292117 0.047486 0.284224 H\n0.707883 0.952514 0.715776 H\n0.361823 0.737940 0.339625 H\n0.638177 0.262060 0.660375 H\n0.247898 0.703401 0.380418 H\n0.752102 0.296599 0.619582 H\n0.245181 0.726339 0.303864 H\n0.754819 0.273661 0.696136 H\n0.088800 0.986485 0.351311 H\n0.911200 0.013515 0.648689 H\n0.071499 0.881763 0.311980 H\n0.928501 0.118237 0.688020 H\n0.071696 0.864743 0.388991 H\n0.928304 0.135257 0.611009 H\n0.241993 0.734918 0.632477 H\n0.758007 0.265082 0.367523 H\n0.374743 0.740207 0.646401 H\n0.625257 0.259793 0.353599 H\n0.282366 0.760412 0.701271 H\n0.717634 0.239588 0.298729 H\n0.171162 0.049075 0.630336 H\n0.828838 0.950925 0.369664 H\n0.113044 0.932427 0.621512 H\n0.886956 0.067573 0.378488 H\n0.151869 0.957048 0.691111 H\n0.848131 0.042952 0.308889 H\n0.405574 0.056572 0.657752 H\n0.594426 0.943428 0.342248 H\n0.382230 0.964455 0.718293 H\n0.617770 0.035545 0.281707 H\n0.476775 0.942967 0.664654 H\n0.523225 0.057033 0.335346 H\n0.318344 0.553608 0.625004 H\n0.681656 0.446392 0.374996 H\n0.330029 0.465140 0.687552 H\n0.669971 0.534860 0.312448 H\n0.374269 0.434715 0.618616 H\n0.625731 0.565285 0.381384 H\n0.006483 0.454474 0.662485 H\n0.993517 0.545526 0.337515 H\n0.095816 0.480360 0.714737 H\n0.904184 0.519640 0.285263 H\n0.080737 0.566889 0.651665 H\n0.919263 0.433111 0.348335 H\n0.106876 0.247392 0.651819 H\n0.893124 0.752608 0.348181 H\n0.239182 0.239893 0.632549 H\n0.760818 0.760107 0.367451 H\n0.200730 0.269860 0.702136 H\n0.799270 0.730140 0.297864 H\n0.175704 0.493317 0.276450 H\n0.824296 0.506683 0.723550 H\n0.306545 0.514605 0.289814 H\n0.693455 0.485395 0.710186 H\n0.272209 0.424828 0.243037 H\n0.727791 0.575172 0.756963 H\n0.070447 0.293087 0.324125 H\n0.929553 0.706913 0.675875 H\n0.168527 0.224092 0.292420 H\n0.831473 0.775908 0.707580 H\n0.135915 0.198137 0.367603 H\n0.864085 0.801863 0.632397 H\n0.371618 0.234824 0.392054 H\n0.628382 0.765176 0.607946 H\n0.397853 0.265098 0.316690 H\n0.602147 0.734902 0.683310 H\n0.428908 0.352025 0.365834 H\n0.571092 0.647975 0.634166 H\n0.720239 0.537162 0.176882 H\n0.279761 0.462838 0.823118 H\n0.799102 0.629893 0.136959 H\n0.200898 0.370107 0.863041 H\n0.783383 0.628152 0.213195 H\n0.216617 0.371848 0.786805 H\n0.509744 0.595089 0.229618 H\n0.490256 0.404911 0.770382 H\n0.567403 0.687540 0.267057 H\n0.432597 0.312460 0.732943 H\n0.466893 0.721566 0.219436 H\n0.533107 0.278434 0.780564 H\n0.729011 0.859372 0.125096 H\n0.270989 0.140628 0.874904 H\n0.614172 0.890451 0.161343 H\n0.385828 0.109549 0.838657 H\n0.720291 0.844537 0.201980 H\n0.279709 0.155463 0.798020 H\n0.741202 0.745478 0.814289 H\n0.258798 0.254522 0.185711 H\n0.768809 0.763951 0.886365 H\n0.231191 0.236049 0.113635 H\n0.751771 0.640172 0.867713 H\n0.248229 0.359828 0.132287 H\n0.525450 0.663373 0.785594 H\n0.474550 0.336627 0.214406 H\n0.542436 0.561712 0.840475 H\n0.457564 0.438288 0.159525 H\n0.431245 0.637458 0.842246 H\n0.568755 0.362542 0.157754 H\n0.555841 0.886069 0.813776 H\n0.444159 0.113931 0.186224 H\n0.454773 0.863675 0.866894 H\n0.545227 0.136325 0.133106 H\n0.574617 0.908454 0.886542 H\n0.425383 0.091546 0.113458 H\n0.968157 0.754929 0.201828 H\n0.031843 0.245071 0.798172 H\n0.072554 0.708497 0.243272 H\n0.927446 0.291503 0.756728 H\n0.074682 0.834686 0.209618 H\n0.925318 0.165314 0.790382 H\n0.102294 0.534682 0.106968 H\n0.897706 0.465318 0.893032 H\n0.089568 0.533366 0.183517 H\n0.910432 0.466634 0.816483 H\n0.986914 0.573927 0.138812 H\n0.013086 0.426073 0.861188 H\n0.301073 0.691358 0.109656 H\n0.698927 0.308642 0.890344 H\n0.278942 0.801269 0.144026 H\n0.721058 0.198731 0.855974 H\n0.283060 0.681792 0.186058 H\n0.716940 0.318208 0.813942 H\n0.006383 0.997536 0.818242 H\n0.993617 0.002464 0.181758 H\n0.004048 0.916474 0.763002 H\n0.995952 0.083526 0.236998 H\n0.911384 0.901935 0.820863 H\n0.088616 0.098065 0.179137 H\n0.233901 0.940749 0.843416 H\n0.766099 0.059251 0.156584 H\n0.268531 0.812386 0.858436 H\n0.731469 0.187614 0.141564 H\n0.233521 0.860374 0.787748 H\n0.766479 0.139626 0.212252 H\n0.973110 0.676539 0.844174 H\n0.026890 0.323461 0.155826 H\n0.069570 0.692823 0.788286 H\n0.930430 0.307177 0.211714 H\n0.101012 0.642577 0.859600 H\n0.898988 0.357423 0.140400 H\n0.079286 0.892568 0.505591 Pd\n0.920714 0.107432 0.494409 Pd\n0.421419 0.391244 0.507386 Pd\n0.578581 0.608756 0.492614 Pd\n0.608894 0.922211 0.003245 Pd\n0.391106 0.077789 0.996755 Pd\n0.107920 0.579032 0.988666 Pd\n0.892080 0.420968 0.011334 Pd\n0.339870 0.939484 0.550587 C\n0.660130 0.060516 0.449413 C\n0.308384 0.932930 0.412436 C\n0.691616 0.067070 0.587564 C\n0.156647 0.438769 0.548821 C\n0.843353 0.561231 0.451179 C\n0.200848 0.418707 0.412292 C\n0.799152 0.581293 0.587708 C\n0.566438 0.683413 0.094534 C\n0.433562 0.316587 0.905466 C\n0.553719 0.678706 0.955625 C\n0.446281 0.321294 0.044375 C\n0.074389 0.789741 0.071522 C\n0.925611 0.210259 0.928478 C\n0.048617 0.838747 0.931967 C\n0.951383 0.161253 0.068033 C\n0.305543 0.967377 0.280898 C\n0.694457 0.032623 0.719102 C\n0.279241 0.751461 0.342394 C\n0.720759 0.248539 0.657606 C\n0.107270 0.906791 0.349984 C\n0.892730 0.093209 0.650016 C\n0.300231 0.774404 0.654459 C\n0.699769 0.225596 0.345541 C\n0.172586 0.968064 0.644596 C\n0.827414 0.031936 0.355404 C\n0.400955 0.975407 0.671505 C\n0.599045 0.024593 0.328495 C\n0.313684 0.473432 0.641196 C\n0.686316 0.526568 0.358804 C\n0.082325 0.486628 0.668039 C\n0.917675 0.513372 0.331961 C\n0.182225 0.281453 0.656066 C\n0.817775 0.718547 0.343934 C\n0.250072 0.456722 0.283109 C\n0.749928 0.543278 0.716891 C\n0.145580 0.258410 0.331603 C\n0.854420 0.741590 0.668397 C\n0.371975 0.296332 0.356381 C\n0.628025 0.703668 0.643619 C\n0.743660 0.616515 0.173578 C\n0.256340 0.383485 0.826422 C\n0.534735 0.674013 0.225660 C\n0.465265 0.325987 0.774340 C\n0.677640 0.836806 0.162734 C\n0.322360 0.163194 0.837266 C\n0.724172 0.717794 0.860000 C\n0.275828 0.282206 0.140000 C\n0.513780 0.638929 0.832164 C\n0.486220 0.361071 0.167836 C\n0.537675 0.858019 0.859276 C\n0.462325 0.141981 0.140724 C\n0.051702 0.757634 0.204162 C\n0.948298 0.242366 0.795838 C\n0.070587 0.575151 0.141746 C\n0.929413 0.424849 0.858254 C\n0.257865 0.721466 0.145000 C\n0.742135 0.278534 0.855000 C\n0.992036 0.919831 0.809784 C\n0.007964 0.080169 0.190216 C\n0.216234 0.864221 0.834044 C\n0.783766 0.135779 0.165956 C\n0.053371 0.698119 0.834555 C\n0.946629 0.301881 0.165445 C\n0.103408 0.066714 0.483958 Cl\n0.896592 0.933286 0.516042 Cl\n0.052720 0.721125 0.526991 Cl\n0.947280 0.278875 0.473009 Cl\n0.400653 0.562395 0.476098 Cl\n0.599347 0.437605 0.523902 Cl\n0.445716 0.222672 0.538498 Cl\n0.554284 0.777328 0.461502 Cl\n0.431652 0.897945 0.014267 Cl\n0.568348 0.102055 0.985733 Cl\n0.783669 0.949047 0.993662 Cl\n0.216331 0.050953 0.006338 Cl\n0.932345 0.601148 0.006305 Cl\n0.067655 0.398852 0.993695 Cl\n0.280215 0.556513 0.968857 Cl\n0.719785 0.443487 0.031143 Cl\n",
"nsites": 288,
"nelements": 6,
"elements": [
"Si",
"Te",
"H",
"Pd",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Pd-Si-Te",
"density": 1.569475682305679,
"density_atomic": 0.0709820711045198,
"volume": 4057.362591969531,
"volume_molar": 8.484030778888528,
"formula_full": "Si16 Te8 H176 Pd8 C64 Cl16",
"formula_reduced": "Si2TeH22Pd(C4Cl)2",
"formula_anonymous": "ABC2D2E8F22",
"energy": -1444.43306251,
"energy_per_atom": -5.015392578159722,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1434.60906251,
"band_gap": 1.7525,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.940000Z",
"spacegroup": 2
},
{
"id": "mp-1232976",
"created_at": "2022-09-04T14:41:36.302867Z",
"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n0.060082 -5.736705 -0.112289\n-5.630161 0.056060 0.062802\n0.092068 -0.155838 -8.125614\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.442121 0.501775 0.689039 Sr\n0.977124 0.011057 0.261701 Sr\n0.729786 0.464828 0.888181 Li\n0.026848 0.984672 0.759656 Pr\n0.475003 0.477299 0.247658 Pr\n0.049275 0.499912 0.023804 Fe\n0.499807 0.003131 0.497097 Fe\n0.984129 0.510613 0.500639 Ru\n0.514117 0.992873 0.000380 Ru\n0.984649 0.408748 0.743957 O\n0.484276 0.081710 0.756807 O\n0.027694 0.575075 0.264892 O\n0.516943 0.903043 0.247634 O\n0.241965 0.257623 0.460252 O\n0.739372 0.267663 0.059768 O\n0.790843 0.780095 0.957931 O\n0.234675 0.770623 0.537080 O\n0.759201 0.780757 0.547838 O\n0.294650 0.727670 0.942035 O\n0.253819 0.214082 0.053291 O\n0.711797 0.286751 0.452030 O\n",
"nsites": 21,
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"elements": [
"Sr",
"Li",
"Pr",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Li-O-Pr-Ru-Sr",
"density": 6.1399052601035695,
"density_atomic": 0.08006470986041687,
"volume": 262.28784237913254,
"volume_molar": 7.521591935446807,
"formula_full": "Sr2 Li1 Pr2 Fe2 Ru2 O12",
"formula_reduced": "Sr2LiPr2Fe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.43462702,
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{
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