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{
"id": "mp-1040085",
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"structure_string": "Na1 Li1 Mg30 O31\n1.0\n8.526902 0.000000 0.000000\n0.000000 8.534571 0.000000\n0.000000 0.000000 8.578837\nNa Li Mg O\n1 1 30 31\ndirect\n0.002712 0.500000 0.000000 Na\n0.022585 0.000000 0.000000 Li\n0.003768 0.000000 0.500000 Mg\n0.001405 0.500000 0.500000 Mg\n0.479627 0.000000 0.000000 Mg\n0.498393 0.500000 0.000000 Mg\n0.497207 0.000000 0.500000 Mg\n0.498636 0.500000 0.500000 Mg\n0.999385 0.752392 0.754612 Mg\n0.999385 0.247608 0.754612 Mg\n0.999385 0.752392 0.245388 Mg\n0.999385 0.247608 0.245388 Mg\n0.500225 0.750309 0.751342 Mg\n0.500225 0.249691 0.751342 Mg\n0.500225 0.750309 0.248658 Mg\n0.500225 0.249691 0.248658 Mg\n0.755760 0.729353 0.000000 Mg\n0.755760 0.270647 0.000000 Mg\n0.751483 0.747060 0.500000 Mg\n0.751483 0.252940 0.500000 Mg\n0.241591 0.750685 0.000000 Mg\n0.241591 0.249315 0.000000 Mg\n0.248424 0.749157 0.500000 Mg\n0.248424 0.250843 0.500000 Mg\n0.754723 0.000000 0.730351 Mg\n0.752290 0.500000 0.748566 Mg\n0.754723 0.000000 0.269649 Mg\n0.752290 0.500000 0.251434 Mg\n0.242887 0.000000 0.752497 Mg\n0.247329 0.500000 0.751493 Mg\n0.242887 0.000000 0.247503 Mg\n0.247329 0.500000 0.248507 Mg\n0.735945 0.500000 0.000000 O\n0.746644 0.000000 0.500000 O\n0.746564 0.500000 0.500000 O\n0.250896 0.000000 0.000000 O\n0.263859 0.500000 0.000000 O\n0.253056 0.000000 0.500000 O\n0.253010 0.500000 0.500000 O\n0.749519 0.754997 0.754464 O\n0.749519 0.245003 0.754464 O\n0.749519 0.754997 0.245536 O\n0.749519 0.245003 0.245536 O\n0.250525 0.751311 0.751669 O\n0.250525 0.248689 0.751669 O\n0.250525 0.751311 0.248331 O\n0.250525 0.248689 0.248331 O\n0.991736 0.766338 0.000000 O\n0.991736 0.233662 0.000000 O\n0.998636 0.752079 0.500000 O\n0.998636 0.247921 0.500000 O\n0.508913 0.759375 0.000000 O\n0.508913 0.240625 0.000000 O\n0.501340 0.751971 0.500000 O\n0.501340 0.248029 0.500000 O\n0.996013 0.000000 0.742221 O\n0.998251 0.500000 0.737429 O\n0.996013 0.000000 0.257779 O\n0.998251 0.500000 0.262571 O\n0.507511 0.000000 0.755591 O\n0.501648 0.500000 0.748714 O\n0.507511 0.000000 0.244409 O\n0.501648 0.500000 0.251286 O\n",
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"updated_at": "2021-11-28T01:35:07.413000Z",
"spacegroup": 25
},
{
"id": "mp-637206",
"created_at": "2022-09-04T14:45:00.687146Z",
"structure_string": "Al4 Bi4 Se4 Cl16\n1.0\n-6.127248 6.127248 5.710332\n6.127248 -6.127248 5.710332\n6.127248 6.127248 -5.710332\nAl Bi Se Cl\n4 4 4 16\ndirect\n0.713330 0.588037 0.730127 Al\n0.411963 0.142090 0.125293 Al\n0.857910 0.983203 0.269873 Al\n0.016797 0.286670 0.874707 Al\n0.526909 0.930020 0.715537 Bi\n0.214482 0.811372 0.284463 Bi\n0.069980 0.785518 0.596889 Bi\n0.188628 0.473091 0.403111 Bi\n0.324243 0.025870 0.591056 Se\n0.266814 0.675757 0.701627 Se\n0.434814 0.733186 0.408944 Se\n0.974130 0.565186 0.298373 Se\n0.777344 0.187718 0.691520 Cl\n0.496198 0.085824 0.308480 Cl\n0.076764 0.032947 0.258547 Cl\n0.454617 0.435279 0.618099 Cl\n0.648128 0.864473 0.053452 Cl\n0.774400 0.818217 0.741453 Cl\n0.967053 0.225600 0.043818 Cl\n0.812282 0.503802 0.589626 Cl\n0.405324 0.351872 0.216345 Cl\n0.564721 0.182820 0.019338 Cl\n0.811021 0.594676 0.946548 Cl\n0.181783 0.923236 0.956182 Cl\n0.817180 0.836518 0.381901 Cl\n0.914176 0.222656 0.410374 Cl\n0.135527 0.188979 0.783655 Cl\n0.163482 0.545383 0.980662 Cl\n",
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"elements": [
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],
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"formula_full": "Al4 Bi4 Se4 Cl16",
"formula_reduced": "AlBiSeCl4",
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{
"id": "mp-1120792",
"created_at": "2022-09-04T14:42:40.000773Z",
"structure_string": "K6 Bi4 I18\n1.0\n7.279102 4.261451 0.000000\n-7.279102 4.261451 0.000000\n0.000000 2.896102 21.572188\nK Bi I\n6 4 18\ndirect\n0.986852 0.013148 0.250000 K\n0.693533 0.343544 0.557234 K\n0.013148 0.986852 0.750000 K\n0.343544 0.693533 0.057234 K\n0.306467 0.656456 0.442766 K\n0.656456 0.306467 0.942766 K\n0.632155 0.301712 0.156917 Bi\n0.367845 0.698288 0.843083 Bi\n0.301712 0.632155 0.656917 Bi\n0.698288 0.367845 0.343083 Bi\n0.614316 0.776661 0.559199 I\n0.385684 0.223339 0.440801 I\n0.504002 0.992120 0.279660 I\n0.235382 0.904343 0.918812 I\n0.904343 0.235382 0.418812 I\n0.776661 0.614316 0.059199 I\n0.764618 0.095657 0.081188 I\n0.264598 0.105312 0.108178 I\n0.495998 0.007880 0.720340 I\n0.007880 0.495998 0.220340 I\n0.095657 0.764618 0.581188 I\n0.992120 0.504002 0.779660 I\n0.497184 0.502816 0.250000 I\n0.894688 0.735402 0.391822 I\n0.105312 0.264598 0.608178 I\n0.735402 0.894688 0.891822 I\n0.502816 0.497184 0.750000 I\n0.223339 0.385684 0.940801 I\n",
"nsites": 28,
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"elements": [
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"Bi",
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],
"chemical_system": "Bi-I-K",
"density": 4.162508963659432,
"density_atomic": 0.020921775375724275,
"volume": 1338.3185459723773,
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"formula_full": "K6 Bi4 I18",
"formula_reduced": "K3Bi2I9",
"formula_anonymous": "A2B3C9",
"energy": -81.60860484,
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"updated_at": "2021-11-28T01:35:53.762000Z",
"spacegroup": 15
},
{
"id": "mp-555920",
"created_at": "2022-09-04T14:39:44.063327Z",
"structure_string": "Na8 Sr4 V4 P8 O36\n1.0\n6.721362 0.000000 0.000000\n0.000000 10.380604 0.000000\n0.000000 0.000000 10.804253\nNa Sr V P O\n8 4 4 8 36\ndirect\n0.999900 0.365316 0.782714 Na\n0.999900 0.134684 0.282714 Na\n0.500100 0.134684 0.282714 Na\n0.500100 0.365316 0.782714 Na\n0.499900 0.634684 0.217286 Na\n0.000100 0.865316 0.717286 Na\n0.000100 0.634684 0.217286 Na\n0.499900 0.865316 0.717286 Na\n0.750000 0.095595 0.942719 Sr\n0.250000 0.595595 0.557281 Sr\n0.750000 0.404405 0.442719 Sr\n0.250000 0.904405 0.057281 Sr\n0.250000 0.187817 0.528183 V\n0.750000 0.687817 0.971817 V\n0.250000 0.312183 0.028183 V\n0.750000 0.812183 0.471817 V\n0.750000 0.368274 0.086489 P\n0.250000 0.414904 0.316107 P\n0.750000 0.131726 0.586489 P\n0.250000 0.085096 0.816107 P\n0.750000 0.585096 0.683893 P\n0.750000 0.914904 0.183893 P\n0.250000 0.868274 0.413511 P\n0.250000 0.631726 0.913511 P\n0.750000 0.517343 0.095652 O\n0.750000 0.569151 0.827485 O\n0.250000 0.802991 0.284817 O\n0.933275 0.515146 0.631389 O\n0.066725 0.484854 0.368611 O\n0.750000 0.730181 0.647411 O\n0.934636 0.319201 0.008019 O\n0.566725 0.984854 0.131389 O\n0.065364 0.819201 0.491981 O\n0.434636 0.819201 0.491981 O\n0.565364 0.319201 0.008019 O\n0.934636 0.180799 0.508019 O\n0.750000 0.982657 0.595652 O\n0.250000 0.327497 0.603454 O\n0.250000 0.230181 0.852589 O\n0.250000 0.430849 0.172515 O\n0.250000 0.069151 0.672515 O\n0.250000 0.269819 0.352589 O\n0.434636 0.680799 0.991981 O\n0.750000 0.930849 0.327485 O\n0.065364 0.680799 0.991981 O\n0.066725 0.015146 0.868611 O\n0.250000 0.482657 0.904348 O\n0.433275 0.015146 0.868611 O\n0.750000 0.672503 0.396546 O\n0.250000 0.697009 0.784817 O\n0.750000 0.302991 0.215183 O\n0.933275 0.984854 0.131389 O\n0.750000 0.769819 0.147411 O\n0.750000 0.197009 0.715183 O\n0.750000 0.827497 0.896546 O\n0.250000 0.017343 0.404348 O\n0.433275 0.484854 0.368611 O\n0.566725 0.515146 0.631389 O\n0.250000 0.172503 0.103454 O\n0.565364 0.180799 0.508019 O\n",
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],
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"volume": 753.8321498903563,
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"formula_full": "Na8 Sr4 V4 P8 O36",
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"updated_at": "2021-11-28T01:34:32.672000Z",
"spacegroup": 62
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{
"id": "mp-1195912",
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"structure_string": "V4 Pb4 O4 F20\n1.0\n5.029956 0.000000 0.000000\n0.000000 9.487894 0.000000\n0.000000 0.000000 9.992567\nV Pb O F\n4 4 4 20\ndirect\n0.106534 0.250000 0.448159 V\n0.893466 0.750000 0.551841 V\n0.106534 0.750000 0.051841 V\n0.893466 0.250000 0.948159 V\n0.446905 0.000000 0.750000 Pb\n0.553095 0.500000 0.250000 Pb\n0.553095 0.000000 0.250000 Pb\n0.446905 0.500000 0.750000 Pb\n0.863747 0.250000 0.552297 O\n0.136253 0.750000 0.447703 O\n0.863747 0.750000 0.947703 O\n0.136253 0.250000 0.052297 O\n0.563711 0.750000 0.690171 F\n0.436289 0.250000 0.309829 F\n0.563711 0.250000 0.809829 F\n0.436289 0.750000 0.190171 F\n0.018890 0.112548 0.829545 F\n0.981110 0.612548 0.170455 F\n0.018890 0.887452 0.670455 F\n0.981110 0.387452 0.329545 F\n0.981110 0.887452 0.170455 F\n0.018890 0.387452 0.829545 F\n0.981110 0.112548 0.329545 F\n0.018890 0.612548 0.670455 F\n0.315918 0.110948 0.529766 F\n0.684082 0.610948 0.470234 F\n0.315918 0.889052 0.970234 F\n0.684082 0.389052 0.029766 F\n0.684082 0.889052 0.470234 F\n0.315918 0.389052 0.529766 F\n0.684082 0.110948 0.029766 F\n0.315918 0.610948 0.970234 F\n",
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{
"id": "mp-1188623",
"created_at": "2022-09-04T14:43:19.075532Z",
"structure_string": "Na2 Pb4 I2 O12\n1.0\n5.038460 0.000000 -3.451487\n0.000000 5.819060 0.000000\n4.956714 0.000000 6.753635\nNa Pb I O\n2 4 2 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.511582 0.977108 0.759782 Pb\n0.988418 0.477108 0.740218 Pb\n0.488418 0.022892 0.240218 Pb\n0.011582 0.522892 0.259782 Pb\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.500000 I\n0.419106 0.542412 0.783818 O\n0.080894 0.042412 0.716182 O\n0.580894 0.457588 0.216182 O\n0.919106 0.957588 0.283818 O\n0.799517 0.250495 0.527225 O\n0.700483 0.750495 0.972775 O\n0.200483 0.749505 0.472775 O\n0.299517 0.249505 0.027225 O\n0.776315 0.785070 0.567590 O\n0.723685 0.285070 0.932410 O\n0.223685 0.214930 0.432410 O\n0.276315 0.714930 0.067590 O\n",
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{
"id": "mp-554919",
"created_at": "2022-09-04T14:47:00.983371Z",
"structure_string": "Tl8 Mo10 O34\n1.0\n7.969390 0.000000 0.000000\n1.841034 10.893050 0.000000\n1.820094 2.821732 10.666650\nTl Mo O\n8 10 34\ndirect\n0.108759 0.100967 0.197096 Tl\n0.257657 0.572679 0.905056 Tl\n0.570905 0.270401 0.786985 Tl\n0.622774 0.176130 0.469964 Tl\n0.429095 0.729599 0.213015 Tl\n0.377226 0.823870 0.530036 Tl\n0.891241 0.899033 0.802904 Tl\n0.742343 0.427321 0.094944 Tl\n0.392599 0.937877 0.829264 Mo\n0.184268 0.480118 0.574051 Mo\n0.922448 0.760659 0.183231 Mo\n0.607401 0.062123 0.170736 Mo\n0.129646 0.187513 0.524452 Mo\n0.870354 0.812487 0.475548 Mo\n0.077552 0.239341 0.816769 Mo\n0.800774 0.569026 0.723386 Mo\n0.815732 0.519882 0.425949 Mo\n0.199226 0.430974 0.276614 Mo\n0.022139 0.392993 0.457753 O\n0.677335 0.183670 0.221375 O\n0.006941 0.139839 0.432327 O\n0.976220 0.415898 0.722766 O\n0.209073 0.302533 0.890043 O\n0.629375 0.501957 0.828629 O\n0.789299 0.929805 0.154657 O\n0.895726 0.211954 0.925508 O\n0.464562 0.865979 0.975771 O\n0.094547 0.370129 0.183105 O\n0.535438 0.134021 0.024229 O\n0.790927 0.697467 0.109957 O\n0.210701 0.070195 0.845343 O\n0.711213 0.453564 0.338761 O\n0.322665 0.816330 0.778625 O\n0.576529 0.995402 0.730352 O\n0.905453 0.629871 0.816895 O\n0.370625 0.498043 0.171371 O\n0.748592 0.697240 0.370352 O\n0.288381 0.057689 0.569889 O\n0.983762 0.180813 0.673912 O\n0.702876 0.723110 0.621904 O\n0.977861 0.607007 0.542247 O\n0.251408 0.302760 0.629648 O\n0.288787 0.546436 0.661239 O\n0.711619 0.942311 0.430111 O\n0.297124 0.276890 0.378096 O\n0.104274 0.788046 0.074492 O\n0.423471 0.004598 0.269648 O\n0.993059 0.860161 0.567673 O\n0.016238 0.819187 0.326088 O\n0.702630 0.482445 0.580339 O\n0.297370 0.517555 0.419661 O\n0.023780 0.584102 0.277234 O\n",
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