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{
"id": "mp-1045459",
"created_at": "2022-09-04T14:48:10.450641Z",
"structure_string": "Ba4 Ca2 Cu6 F28\n1.0\n5.402710 0.010509 -0.005871\n-2.687597 6.907418 -0.189842\n-0.016834 -0.032153 14.894169\nBa Ca Cu F\n4 2 6 28\ndirect\n0.129215 0.385048 0.622145 Ba\n0.258212 0.386032 0.123321 Ba\n0.870719 0.614324 0.377801 Ba\n0.745934 0.615007 0.878644 Ba\n0.416804 0.999186 0.749986 Ca\n0.581446 0.996689 0.250463 Ca\n0.097185 0.238775 0.875814 Cu\n0.901685 0.759508 0.125147 Cu\n0.142041 0.239800 0.375575 Cu\n0.858480 0.759222 0.625839 Cu\n0.502252 0.001185 0.999672 Cu\n0.499604 0.999620 0.500633 Cu\n0.920631 0.979390 0.345572 F\n0.870812 0.263451 0.455649 F\n0.127639 0.735704 0.545218 F\n0.666118 0.494714 0.594751 F\n0.610147 0.111316 0.614593 F\n0.499646 0.888679 0.885310 F\n0.395512 0.256727 0.955479 F\n0.941937 0.016112 0.155684 F\n0.359007 0.318724 0.778963 F\n0.334658 0.503415 0.408099 F\n0.825879 0.246670 0.791603 F\n0.170746 0.503111 0.908445 F\n0.418628 0.244369 0.292158 F\n0.173618 0.751257 0.210563 F\n0.504068 0.113095 0.115165 F\n0.633946 0.679004 0.224783 F\n0.143448 0.837104 0.021483 F\n0.079340 0.020202 0.655792 F\n0.869337 0.168914 0.982288 F\n0.692101 0.832496 0.521982 F\n0.603311 0.739915 0.043902 F\n0.583360 0.753820 0.710060 F\n0.957913 0.317557 0.276981 F\n0.304620 0.165530 0.480127 F\n0.389540 0.888481 0.386740 F\n0.057545 0.979033 0.844630 F\n0.045920 0.681358 0.723860 F\n0.832255 0.499862 0.092630 F\n",
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"F"
],
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"formula_full": "Ba4 Ca2 Cu6 F28",
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"spacegroup": 15
},
{
"id": "mp-772930",
"created_at": "2022-09-04T14:48:06.992799Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.662556 0.000000 0.000000\n0.091987 8.855228 0.000000\n0.082161 0.294250 10.310274\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.756727 0.918274 0.119028 Na\n0.754377 0.918395 0.619963 Na\n0.000451 0.739512 0.374476 Na\n0.499956 0.739946 0.375360 Na\n0.499198 0.740452 0.873550 Na\n0.496692 0.258625 0.124459 Na\n0.497125 0.261665 0.622321 Na\n0.003880 0.260603 0.626070 Na\n0.983981 0.724429 0.881515 Li\n0.014585 0.271170 0.123488 Li\n0.241361 0.093074 0.373507 Li\n0.236012 0.089102 0.875109 Li\n0.249620 0.649232 0.107081 Fe\n0.247427 0.648089 0.609845 Fe\n0.752491 0.351646 0.387942 Fe\n0.752401 0.348876 0.891178 Fe\n0.755930 0.583027 0.145881 P\n0.753535 0.588318 0.649149 P\n0.247241 0.404634 0.349463 P\n0.244992 0.410998 0.854183 P\n0.240896 0.954043 0.135221 C\n0.247458 0.946713 0.640214 C\n0.753629 0.060259 0.361900 C\n0.759606 0.052632 0.866307 C\n0.746720 0.915229 0.353770 O\n0.773647 0.906889 0.860411 O\n0.250818 0.911207 0.015449 O\n0.248461 0.907311 0.518669 O\n0.247063 0.851607 0.229247 O\n0.240097 0.843150 0.732286 O\n0.935197 0.684483 0.100494 O\n0.561944 0.670848 0.103637 O\n0.936075 0.684137 0.601933 O\n0.562251 0.683447 0.612791 O\n0.753873 0.565657 0.297172 O\n0.252426 0.559421 0.415640 O\n0.764000 0.567798 0.800280 O\n0.228427 0.568754 0.915293 O\n0.770559 0.424568 0.087082 O\n0.232360 0.429840 0.199133 O\n0.750187 0.432635 0.585549 O\n0.242442 0.433734 0.703780 O\n0.437304 0.307025 0.382022 O\n0.069019 0.304846 0.397886 O\n0.439246 0.322748 0.893977 O\n0.070322 0.303992 0.899165 O\n0.762608 0.146815 0.258404 O\n0.754945 0.137193 0.760689 O\n0.751624 0.122581 0.475395 O\n0.749536 0.118519 0.977257 O\n0.225499 0.094959 0.164102 O\n0.253776 0.086892 0.671279 O\n",
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"P",
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],
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"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
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"updated_at": "2021-11-28T01:38:26.679000Z",
"spacegroup": 1
},
{
"id": "mp-1228647",
"created_at": "2022-09-04T14:48:03.424556Z",
"structure_string": "B6 Ir4\n1.0\n0.000000 -3.117149 0.000000\n-5.249599 -1.558574 0.067912\n-0.033635 0.000000 -6.250303\nB Ir\n6 4\ndirect\n0.825616 0.348768 0.472081 B\n0.174384 0.651232 0.527919 B\n0.441137 0.117726 0.386211 B\n0.558863 0.882274 0.613789 B\n0.258851 0.482299 0.076217 B\n0.741149 0.517701 0.923783 B\n0.896848 0.206304 0.147847 Ir\n0.103152 0.793696 0.852153 Ir\n0.640103 0.719793 0.299797 Ir\n0.359897 0.280207 0.700203 Ir\n",
"nsites": 10,
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"elements": [
"B",
"Ir"
],
"chemical_system": "B-Ir",
"density": 13.53510450375326,
"density_atomic": 0.09776535987626785,
"volume": 102.28571768831038,
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"formula_full": "B6 Ir4",
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"formula_anonymous": "A2B3",
"energy": -76.42560324,
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"updated_at": "2021-11-28T01:38:26.684000Z",
"spacegroup": 12
},
{
"id": "mp-1202096",
"created_at": "2022-09-04T14:48:05.574042Z",
"structure_string": "Co2 Re6 H44 N12 O28\n1.0\n-5.181355 -6.515234 0.000000\n-5.181355 6.515234 0.000000\n3.262853 0.000000 -15.096987\nCo Re H N O\n2 6 44 12 28\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.136859 0.432603 0.639667 Re\n0.567397 0.863141 0.860333 Re\n0.863141 0.567397 0.360333 Re\n0.432603 0.136859 0.139667 Re\n0.042497 0.957503 0.750000 Re\n0.957503 0.042497 0.250000 Re\n0.591459 0.559565 0.682093 H\n0.440435 0.408541 0.817907 H\n0.408541 0.440435 0.317907 H\n0.559565 0.591459 0.182093 H\n0.732715 0.487631 0.644775 H\n0.512369 0.267285 0.855225 H\n0.267285 0.512369 0.355225 H\n0.487631 0.732715 0.144775 H\n0.200260 0.345189 0.939526 H\n0.654811 0.799740 0.560474 H\n0.799740 0.654811 0.060474 H\n0.345189 0.200260 0.439526 H\n0.776204 0.422183 0.860238 H\n0.577817 0.223796 0.639762 H\n0.223796 0.577817 0.139762 H\n0.422183 0.776204 0.360238 H\n0.095993 0.815380 0.044892 H\n0.184620 0.904007 0.455108 H\n0.904007 0.184620 0.955108 H\n0.815380 0.095993 0.544892 H\n0.931243 0.331130 0.845367 H\n0.668870 0.068757 0.654633 H\n0.068757 0.668870 0.154633 H\n0.331130 0.931243 0.345367 H\n0.256525 0.541732 0.924512 H\n0.458268 0.743475 0.575488 H\n0.743475 0.458268 0.075488 H\n0.541732 0.256525 0.424512 H\n0.165682 0.762689 0.952486 H\n0.237311 0.834318 0.547514 H\n0.834318 0.237311 0.047514 H\n0.762689 0.165682 0.452486 H\n0.307283 0.492285 0.022770 H\n0.507715 0.692717 0.477230 H\n0.692717 0.507715 0.977230 H\n0.492285 0.307283 0.522770 H\n0.952874 0.530893 0.836858 H\n0.469107 0.047126 0.663142 H\n0.047126 0.469107 0.163142 H\n0.530893 0.952874 0.336858 H\n0.966405 0.768778 0.949864 H\n0.231222 0.033595 0.550136 H\n0.033595 0.231222 0.050136 H\n0.768778 0.966405 0.449864 H\n0.064981 0.736793 0.985047 N\n0.263207 0.935019 0.514953 N\n0.935019 0.263207 0.014953 N\n0.736793 0.064981 0.485047 N\n0.904581 0.439937 0.871997 N\n0.560063 0.095419 0.628003 N\n0.095419 0.560063 0.128003 N\n0.439937 0.904581 0.371997 N\n0.213782 0.466602 0.968523 N\n0.533398 0.786218 0.531477 N\n0.786218 0.533398 0.031477 N\n0.466602 0.213782 0.468523 N\n0.996142 0.756228 0.777576 O\n0.243772 0.003858 0.722424 O\n0.003858 0.243772 0.222424 O\n0.756228 0.996142 0.277576 O\n0.611002 0.469959 0.639612 O\n0.530041 0.388998 0.860388 O\n0.388998 0.530041 0.360388 O\n0.469959 0.611002 0.139612 O\n0.918461 0.387466 0.634016 O\n0.612534 0.081539 0.865984 O\n0.081539 0.612534 0.365984 O\n0.387466 0.918461 0.134016 O\n0.186797 0.270904 0.571914 O\n0.729096 0.813203 0.928086 O\n0.813203 0.729096 0.428086 O\n0.270904 0.186797 0.071914 O\n0.208174 0.622184 0.602292 O\n0.377816 0.791826 0.897708 O\n0.791826 0.377816 0.397708 O\n0.622184 0.208174 0.102292 O\n0.231930 0.442622 0.749234 O\n0.557378 0.768070 0.750766 O\n0.768070 0.557378 0.250766 O\n0.442622 0.231930 0.249234 O\n0.895430 0.967308 0.659165 O\n0.032692 0.104570 0.840835 O\n0.104570 0.032692 0.340835 O\n0.967308 0.895430 0.159165 O\n",
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"formula_full": "Co2 Re6 H44 N12 O28",
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{
"id": "mp-25995",
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"structure_string": "Li16 Co4 P8 O32\n1.0\n10.424929 0.000000 0.000000\n0.000000 8.207474 0.000000\n0.000000 2.106424 7.968936\nLi Co P O\n16 4 8 32\ndirect\n0.427430 0.227691 0.522136 Li\n0.927430 0.272309 0.477864 Li\n0.651582 0.849759 0.148829 Li\n0.662639 0.342508 0.654634 Li\n0.348418 0.150241 0.851171 Li\n0.664225 0.099500 0.397922 Li\n0.151582 0.650241 0.851171 Li\n0.835775 0.599500 0.397922 Li\n0.162639 0.157492 0.345366 Li\n0.072570 0.727691 0.522136 Li\n0.848418 0.349759 0.148829 Li\n0.837361 0.842508 0.654634 Li\n0.164225 0.400500 0.602078 Li\n0.337361 0.657492 0.345366 Li\n0.335775 0.900500 0.602078 Li\n0.572570 0.772309 0.477864 Li\n0.656173 0.589397 0.906149 Co\n0.843827 0.089397 0.906149 Co\n0.156173 0.910603 0.093851 Co\n0.343827 0.410603 0.093851 Co\n0.592017 0.473916 0.289779 P\n0.092017 0.026084 0.710221 P\n0.907983 0.973916 0.289779 P\n0.906707 0.465324 0.767570 P\n0.407983 0.526084 0.710221 P\n0.093293 0.534676 0.232430 P\n0.593293 0.965324 0.767570 P\n0.406707 0.034676 0.232430 P\n0.670150 0.115446 0.803967 O\n0.604186 0.814972 0.927911 O\n0.829850 0.615446 0.803967 O\n0.650217 0.628833 0.338563 O\n0.898724 0.813094 0.437588 O\n0.167226 0.058721 0.862611 O\n0.395814 0.185028 0.072089 O\n0.047082 0.521406 0.726050 O\n0.447140 0.509075 0.245453 O\n0.547082 0.978594 0.273950 O\n0.952918 0.478594 0.273950 O\n0.398724 0.686906 0.562412 O\n0.845291 0.411848 0.616749 O\n0.345291 0.088152 0.383251 O\n0.849783 0.128833 0.338563 O\n0.452918 0.021406 0.726050 O\n0.154709 0.588152 0.383251 O\n0.332774 0.558721 0.862611 O\n0.947140 0.990925 0.754547 O\n0.101276 0.186906 0.562412 O\n0.349783 0.371167 0.661437 O\n0.052860 0.009075 0.245453 O\n0.150217 0.871167 0.661437 O\n0.667226 0.441279 0.137389 O\n0.170150 0.384554 0.196033 O\n0.601276 0.313094 0.437588 O\n0.654709 0.911848 0.616749 O\n0.329850 0.884554 0.196033 O\n0.895814 0.314972 0.927911 O\n0.552860 0.490925 0.754547 O\n0.104186 0.685028 0.072089 O\n0.832774 0.941279 0.137389 O\n",
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"elements": [
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"formula_full": "Li16 Co4 P8 O32",
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{
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"structure_string": "Ba4 B12 H8 O26\n1.0\n8.804804 0.000000 0.000000\n0.000000 6.970487 0.000000\n0.000000 1.663408 8.443876\nBa B H O\n4 12 8 26\ndirect\n0.567924 0.196161 0.716780 Ba\n0.067924 0.803839 0.283220 Ba\n0.427256 0.241083 0.235071 Ba\n0.927256 0.758917 0.764929 Ba\n0.274434 0.458910 0.546275 B\n0.774434 0.541090 0.453725 B\n0.498466 0.639330 0.408161 B\n0.998466 0.360670 0.591839 B\n0.701969 0.898163 0.365778 B\n0.201969 0.101837 0.634222 B\n0.711711 0.926517 0.059394 B\n0.211711 0.073483 0.940606 B\n0.931523 0.138036 0.950228 B\n0.431523 0.861964 0.049772 B\n0.104051 0.361409 0.036945 B\n0.604051 0.638591 0.963055 B\n0.298470 0.445346 0.788247 H\n0.798470 0.554654 0.211753 H\n0.759691 0.177033 0.385752 H\n0.259691 0.822967 0.614248 H\n0.028826 0.313777 0.265332 H\n0.528826 0.686223 0.734668 H\n0.225254 0.616246 0.012392 H\n0.725254 0.383754 0.987608 H\n0.346560 0.514230 0.687938 O\n0.846560 0.485770 0.312062 O\n0.296158 0.253209 0.534303 O\n0.796158 0.746791 0.465697 O\n0.345437 0.587370 0.405889 O\n0.845437 0.412630 0.594111 O\n0.606396 0.493983 0.453560 O\n0.106396 0.506017 0.546440 O\n0.540325 0.830233 0.360166 O\n0.040325 0.169767 0.639834 O\n0.688559 0.077238 0.437135 O\n0.188559 0.922762 0.562865 O\n0.772859 0.956531 0.208342 O\n0.272859 0.043469 0.791658 O\n0.550524 0.991689 0.036368 O\n0.050524 0.008311 0.963632 O\n0.790988 0.062647 0.923836 O\n0.290988 0.937353 0.076164 O\n0.951656 0.328951 0.964989 O\n0.451656 0.671049 0.035011 O\n0.228535 0.279386 0.958565 O\n0.728535 0.720614 0.041435 O\n0.118520 0.575430 0.019500 O\n0.618520 0.424570 0.980500 O\n0.107499 0.258031 0.207104 O\n0.607499 0.741969 0.792896 O\n",
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"formula_full": "Ba4 B12 H8 O26",
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},
{
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{
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{
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{
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{
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}