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{
"id": "mp-6532",
"created_at": "2022-09-04T14:42:09.729250Z",
"structure_string": "Ca8 Al16 Si16 O64\n1.0\n8.266237 0.000000 0.000000\n0.193578 13.033191 0.000000\n1.979690 0.976336 12.872377\nCa Al Si O\n8 16 16 64\ndirect\n0.683559 0.500123 0.079099 Ca\n0.316441 0.499877 0.920901 Ca\n0.235416 0.460471 0.539549 Ca\n0.764584 0.539529 0.460451 Ca\n0.731573 0.962385 0.540727 Ca\n0.268427 0.037615 0.459273 Ca\n0.175736 0.019912 0.088643 Ca\n0.824264 0.980088 0.911357 Ca\n0.004553 0.621819 0.182915 Al\n0.995447 0.378181 0.817085 Al\n0.006747 0.128428 0.673219 Al\n0.993253 0.871572 0.326781 Al\n0.601948 0.160486 0.389016 Al\n0.398052 0.839514 0.610984 Al\n0.613419 0.666297 0.887579 Al\n0.386581 0.333703 0.112421 Al\n0.126526 0.815355 0.882009 Al\n0.873474 0.184645 0.117991 Al\n0.111395 0.314499 0.378959 Al\n0.465466 0.112968 0.848893 Al\n0.523969 0.390617 0.668463 Al\n0.476031 0.609383 0.331537 Al\n0.534534 0.887032 0.151107 Al\n0.888605 0.685501 0.621041 Al\n0.396391 0.678036 0.110135 Si\n0.603609 0.321964 0.889865 Si\n0.391898 0.185719 0.614128 Si\n0.608102 0.814281 0.385872 Si\n0.979728 0.102833 0.335692 Si\n0.020272 0.897167 0.664308 Si\n0.977127 0.606615 0.851654 Si\n0.022873 0.393385 0.148346 Si\n0.514480 0.883627 0.811854 Si\n0.485520 0.116373 0.188146 Si\n0.496168 0.378207 0.327301 Si\n0.503832 0.621793 0.672699 Si\n0.092166 0.159087 0.895929 Si\n0.097248 0.655603 0.395599 Si\n0.907834 0.840913 0.104071 Si\n0.902752 0.344397 0.604401 Si\n0.507544 0.625937 0.195779 O\n0.492456 0.374063 0.804221 O\n0.453469 0.143476 0.719622 O\n0.546531 0.856524 0.280378 O\n0.954996 0.636848 0.732981 O\n0.045004 0.363152 0.267019 O\n0.992736 0.125052 0.210047 O\n0.007264 0.874948 0.789953 O\n0.488860 0.394612 0.201783 O\n0.511140 0.605388 0.798217 O\n0.535554 0.897622 0.682895 O\n0.464446 0.102378 0.317105 O\n0.023627 0.393577 0.677990 O\n0.976373 0.606423 0.322010 O\n0.995587 0.895571 0.191234 O\n0.004413 0.104429 0.808766 O\n0.416096 0.802175 0.096801 O\n0.583904 0.197825 0.903199 O\n0.406841 0.312298 0.602602 O\n0.593159 0.687702 0.397398 O\n0.909605 0.820870 0.609224 O\n0.090395 0.179130 0.390776 O\n0.897403 0.318434 0.104209 O\n0.102597 0.681566 0.895791 O\n0.358838 0.202664 0.148008 O\n0.207810 0.396921 0.078210 O\n0.641162 0.797336 0.851992 O\n0.626003 0.290085 0.353806 O\n0.873272 0.223426 0.636132 O\n0.126728 0.776574 0.363868 O\n0.882087 0.720100 0.136152 O\n0.117913 0.279900 0.863848 O\n0.209383 0.641400 0.136952 O\n0.790617 0.358600 0.863048 O\n0.205309 0.149336 0.604580 O\n0.794691 0.850664 0.395420 O\n0.689015 0.644655 0.609263 O\n0.310985 0.355345 0.390737 O\n0.673520 0.145155 0.146625 O\n0.326480 0.854845 0.853375 O\n0.968645 0.123839 0.005475 O\n0.031355 0.876161 0.994525 O\n0.998292 0.624700 0.513643 O\n0.001708 0.375300 0.486357 O\n0.498258 0.127230 0.516431 O\n0.501742 0.872770 0.483569 O\n0.477037 0.622734 0.002459 O\n0.522963 0.377266 0.997541 O\n0.569262 0.991723 0.856329 O\n0.430738 0.008277 0.143671 O\n0.561456 0.486683 0.365745 O\n0.438544 0.513317 0.634255 O\n0.063385 0.989580 0.364214 O\n0.936615 0.010420 0.635786 O\n0.065898 0.492203 0.861707 O\n0.934102 0.507797 0.138293 O\n0.263284 0.101348 0.919379 O\n0.736716 0.898652 0.080621 O\n0.272364 0.594922 0.394993 O\n0.727636 0.405078 0.605007 O\n0.789448 0.095491 0.394190 O\n0.210552 0.904509 0.605810 O\n0.792190 0.603079 0.921790 O\n0.373997 0.709915 0.646194 O\n",
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"elements": [
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"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
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"density_atomic": 0.07499217956188817,
"volume": 1386.8112729564393,
"volume_molar": 8.030358358940827,
"formula_full": "Ca8 Al16 Si16 O64",
"formula_reduced": "CaAl2(SiO4)2",
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"energy": -835.71920267,
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{
"id": "mp-758588",
"created_at": "2022-09-04T14:40:54.386277Z",
"structure_string": "K8 Li6 Fe4 O16\n1.0\n5.577990 0.000000 0.000000\n0.468185 8.775115 0.000000\n1.842354 0.351943 10.614919\nK Li Fe O\n8 6 4 16\ndirect\n0.185917 0.963381 0.156445 K\n0.156174 0.219897 0.618527 K\n0.407448 0.521102 0.332301 K\n0.305769 0.770979 0.868754 K\n0.672012 0.249631 0.117677 K\n0.631076 0.469209 0.657927 K\n0.901148 0.707977 0.382524 K\n0.769194 0.041000 0.856360 K\n0.100160 0.242237 0.304482 Li\n0.267438 0.516416 0.071424 Li\n0.599142 0.977750 0.299380 Li\n0.721442 0.505438 0.924981 Li\n0.808438 0.974296 0.553254 Li\n0.897617 0.744158 0.709911 Li\n0.204187 0.286083 0.942671 Fe\n0.328169 0.795698 0.561710 Fe\n0.676121 0.213302 0.434646 Fe\n0.774038 0.727093 0.065354 Fe\n0.160883 0.292595 0.110943 O\n0.050017 0.684912 0.127971 O\n0.091812 0.918095 0.639848 O\n0.174525 0.625675 0.599619 O\n0.419599 0.210430 0.350209 O\n0.417917 0.816276 0.398794 O\n0.298629 0.096589 0.920752 O\n0.387836 0.443129 0.891596 O\n0.602729 0.556479 0.099837 O\n0.691081 0.919462 0.117475 O\n0.669645 0.177719 0.599646 O\n0.614666 0.789317 0.614713 O\n0.822251 0.392873 0.403441 O\n0.867640 0.048141 0.370691 O\n0.944786 0.330185 0.873408 O\n0.793549 0.727691 0.889587 O\n",
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"O"
],
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"density_atomic": 0.06543825118932284,
"volume": 519.5737872277915,
"volume_molar": 9.202783770270736,
"formula_full": "K8 Li6 Fe4 O16",
"formula_reduced": "K4Li3(FeO4)2",
"formula_anonymous": "A2B3C4D8",
"energy": -189.97610697,
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"spacegroup": 1
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{
"id": "mp-19228",
"created_at": "2022-09-04T14:45:18.443376Z",
"structure_string": "K4 Mn2 V8 O24\n1.0\n9.556587 0.000000 0.000000\n0.000000 8.417774 0.000000\n0.000000 5.492941 8.193856\nK Mn V O\n4 2 8 24\ndirect\n0.289121 0.273059 0.095500 K\n0.789121 0.726941 0.404500 K\n0.710879 0.726941 0.904500 K\n0.210879 0.273059 0.595500 K\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.057554 0.544221 0.747919 V\n0.557554 0.455779 0.752081 V\n0.942446 0.455779 0.252081 V\n0.442446 0.544221 0.247919 V\n0.273999 0.791140 0.867744 V\n0.773999 0.208860 0.632256 V\n0.726001 0.208860 0.132256 V\n0.226001 0.791140 0.367744 V\n0.894423 0.610410 0.748576 O\n0.394423 0.389590 0.751424 O\n0.105577 0.389590 0.251424 O\n0.605577 0.610410 0.248576 O\n0.069231 0.302306 0.853297 O\n0.569231 0.697694 0.646703 O\n0.930769 0.697694 0.146703 O\n0.430769 0.302306 0.353297 O\n0.167248 0.926217 0.899761 O\n0.667248 0.073783 0.600239 O\n0.832752 0.073783 0.100239 O\n0.332752 0.926217 0.399761 O\n0.364023 0.943870 0.695284 O\n0.864023 0.056130 0.804716 O\n0.104230 0.647157 0.533578 O\n0.604230 0.352843 0.966422 O\n0.895770 0.352843 0.466422 O\n0.395770 0.647157 0.033578 O\n0.326037 0.627460 0.342348 O\n0.826037 0.372540 0.157652 O\n0.673963 0.372540 0.657652 O\n0.173963 0.627460 0.842348 O\n0.135977 0.943870 0.195284 O\n0.635977 0.056130 0.304716 O\n",
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],
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"formula_full": "K4 Mn2 V8 O24",
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{
"id": "mp-768937",
"created_at": "2022-09-04T14:46:29.103645Z",
"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n6.422249 0.000000 0.000000\n0.000000 5.033545 0.000000\n0.000000 0.370943 8.930772\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.770675 0.992812 0.294883 Li\n0.229325 0.992812 0.294883 Li\n0.711070 0.362888 0.730707 Li\n0.288930 0.362888 0.730707 Li\n0.784951 0.697898 0.970507 Li\n0.215049 0.697898 0.970507 Li\n0.500000 0.401711 0.375751 Fe\n0.000000 0.947462 0.653750 Fe\n0.000000 0.493481 0.455339 P\n0.500000 0.871657 0.602835 P\n0.000000 0.138164 0.006164 C\n0.500000 0.449451 0.080084 C\n0.500000 0.218013 0.145644 O\n0.500000 0.661909 0.159934 O\n0.000000 0.032747 0.139923 O\n0.191968 0.366455 0.385954 O\n0.808032 0.366455 0.385954 O\n0.500000 0.966133 0.436211 O\n0.000000 0.802888 0.432376 O\n0.500000 0.562254 0.612410 O\n0.000000 0.436100 0.631721 O\n0.692461 0.979209 0.687041 O\n0.307539 0.979209 0.687041 O\n0.500000 0.488311 0.932526 O\n0.000000 0.965581 0.897762 O\n0.000000 0.390892 0.973993 O\n",
"nsites": 26,
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"elements": [
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"density_atomic": 0.09005819752820923,
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"formula_full": "Li6 Fe2 P2 C2 O14",
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},
{
"id": "mp-1227284",
"created_at": "2022-09-04T14:46:07.796732Z",
"structure_string": "Ca7 Si6 C1 O23\n1.0\n7.667211 5.577498 0.000000\n-7.667211 5.577498 0.000000\n0.000000 2.880563 6.040588\nCa Si C O\n7 6 1 23\ndirect\n0.652008 0.930904 0.015383 Ca\n0.080550 0.364496 0.982441 Ca\n0.364496 0.080550 0.982441 Ca\n0.930904 0.652008 0.015383 Ca\n0.994592 0.994592 0.477628 Ca\n0.252523 0.750806 0.497285 Ca\n0.750806 0.252523 0.497285 Ca\n0.831940 0.624508 0.568003 Si\n0.375519 0.169361 0.432946 Si\n0.169361 0.375519 0.432946 Si\n0.624508 0.831940 0.568003 Si\n0.679268 0.327542 0.999049 Si\n0.327542 0.679268 0.999049 Si\n0.984107 0.984107 0.020015 C\n0.253842 0.253842 0.519533 O\n0.753570 0.753570 0.481582 O\n0.704929 0.492943 0.810854 O\n0.507394 0.289436 0.185582 O\n0.289436 0.507394 0.185582 O\n0.492943 0.704929 0.810854 O\n0.136766 0.463953 0.606194 O\n0.538088 0.863196 0.392599 O\n0.863196 0.538088 0.392599 O\n0.463953 0.136766 0.606194 O\n0.984893 0.728814 0.613167 O\n0.265661 0.017366 0.390608 O\n0.017366 0.265661 0.390608 O\n0.728814 0.984893 0.613167 O\n0.653340 0.184663 0.899913 O\n0.821748 0.363978 0.096753 O\n0.363978 0.821748 0.096753 O\n0.184663 0.653340 0.899913 O\n0.668750 0.668750 0.123680 O\n0.310194 0.310194 0.897549 O\n0.918346 0.918346 0.895878 O\n0.938767 0.085140 0.082891 O\n0.085140 0.938767 0.082891 O\n",
"nsites": 37,
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"elements": [
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],
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"volume": 516.6376468307075,
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"formula_full": "Ca7 Si6 C1 O23",
"formula_reduced": "Ca7Si6CO23",
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},
{
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"updated_at": "2021-11-28T01:35:16.633000Z",
"spacegroup": 9
}
]
}