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{
"id": "mp-600190",
"created_at": "2022-09-04T14:42:38.531073Z",
"structure_string": "La4 H96 C12 N12 Cl24 O12\n1.0\n8.721384 0.000000 0.000000\n0.000000 11.733127 0.000000\n0.000000 0.000000 17.868373\nLa H C N Cl O\n4 96 12 12 24 12\ndirect\n0.250000 0.905263 0.982340 La\n0.250000 0.594737 0.482340 La\n0.750000 0.405263 0.517660 La\n0.750000 0.094737 0.017660 La\n0.840571 0.132734 0.194247 H\n0.352782 0.457392 0.173635 H\n0.846330 0.792947 0.533585 H\n0.852778 0.996512 0.557768 H\n0.352778 0.003488 0.442232 H\n0.250000 0.325495 0.887392 H\n0.154964 0.034175 0.222925 H\n0.250000 0.435746 0.300539 H\n0.845036 0.965825 0.777075 H\n0.346330 0.207053 0.466415 H\n0.158367 0.133075 0.068416 H\n0.841633 0.866925 0.931584 H\n0.155262 0.316087 0.274098 H\n0.352396 0.657439 0.775778 H\n0.750000 0.964963 0.473372 H\n0.250000 0.555569 0.665866 H\n0.647222 0.503488 0.057768 H\n0.655262 0.816087 0.225902 H\n0.658367 0.633075 0.431584 H\n0.345036 0.465825 0.722925 H\n0.344738 0.316087 0.274098 H\n0.655262 0.683913 0.725902 H\n0.155262 0.183913 0.774098 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H\n0.750000 0.535037 0.973372 H\n0.352396 0.842561 0.275778 H\n0.647218 0.957392 0.326365 H\n0.250000 0.559005 0.833000 H\n0.750000 0.059005 0.667000 H\n0.250000 0.174505 0.387392 H\n0.750000 0.935746 0.199461 H\n0.846330 0.707053 0.033585 H\n0.153670 0.292947 0.966415 H\n0.147218 0.042608 0.673635 H\n0.250000 0.944431 0.165866 H\n0.352778 0.496512 0.942232 H\n0.750000 0.830574 0.351925 H\n0.750000 0.444431 0.334134 H\n0.852782 0.542608 0.826365 H\n0.340571 0.632734 0.305753 H\n0.840571 0.367266 0.694247 H\n0.250000 0.330574 0.148075 H\n0.153670 0.207053 0.466415 H\n0.750000 0.564254 0.699461 H\n0.250000 0.169426 0.648075 H\n0.147222 0.003488 0.442232 H\n0.346330 0.292947 0.966415 H\n0.340571 0.867266 0.805753 H\n0.250000 0.940995 0.333000 H\n0.147604 0.657439 0.775778 H\n0.250000 0.064254 0.800539 H\n0.840698 0.235679 0.378996 H\n0.658367 0.866925 0.931584 H\n0.340698 0.735679 0.121004 H\n0.653670 0.792947 0.533585 H\n0.647604 0.157439 0.724222 H\n0.653670 0.707053 0.033585 H\n0.154964 0.465825 0.722925 H\n0.159302 0.735679 0.121004 H\n0.250000 0.035037 0.526628 H\n0.147222 0.496512 0.942232 H\n0.159429 0.867266 0.805753 H\n0.147604 0.842561 0.275778 H\n0.159429 0.632734 0.305753 H\n0.750000 0.543430 0.034276 C\n0.250000 0.456570 0.965724 C\n0.250000 0.406034 0.183888 C\n0.750000 0.593966 0.816112 C\n0.250000 0.043430 0.465724 C\n0.250000 0.603916 0.779685 C\n0.750000 0.956570 0.534276 C\n0.250000 0.896084 0.279685 C\n0.750000 0.396084 0.220315 C\n0.250000 0.093966 0.683888 C\n0.750000 0.906034 0.316112 C\n0.750000 0.103916 0.720315 C\n0.750000 0.481101 0.281625 N\n0.250000 0.981101 0.218375 N\n0.750000 0.867838 0.236977 N\n0.250000 0.333998 0.944924 N\n0.750000 0.018899 0.781625 N\n0.250000 0.367838 0.263023 N\n0.750000 0.632162 0.736977 N\n0.750000 0.666002 0.055076 N\n0.750000 0.833998 0.555076 N\n0.250000 0.166002 0.444924 N\n0.250000 0.518899 0.718375 N\n0.250000 0.132162 0.763023 N\n0.966363 0.567536 0.584959 Cl\n0.466363 0.432464 0.415041 Cl\n0.525754 0.264644 0.061568 Cl\n0.011790 0.339718 0.793045 Cl\n0.474246 0.764644 0.438432 Cl\n0.025754 0.764644 0.438432 Cl\n0.033637 0.067536 0.915041 Cl\n0.533637 0.932464 0.084959 Cl\n0.966363 0.932464 0.084959 Cl\n0.011790 0.160282 0.293045 Cl\n0.488210 0.160282 0.293045 Cl\n0.974246 0.264644 0.061568 Cl\n0.511790 0.660282 0.206955 Cl\n0.466363 0.067536 0.915041 Cl\n0.511790 0.839718 0.706955 Cl\n0.988210 0.660282 0.206955 Cl\n0.488210 0.339718 0.793045 Cl\n0.033637 0.432464 0.415041 Cl\n0.474246 0.735356 0.938432 Cl\n0.533637 0.567536 0.584959 Cl\n0.525754 0.235356 0.561568 Cl\n0.988210 0.839718 0.706955 Cl\n0.974246 0.235356 0.561568 Cl\n0.025754 0.735356 0.938432 Cl\n0.750000 0.396310 0.666904 O\n0.250000 0.728606 0.597751 O\n0.250000 0.083254 0.069393 O\n0.750000 0.916746 0.930607 O\n0.750000 0.103690 0.166904 O\n0.250000 0.896310 0.833096 O\n0.250000 0.416746 0.569393 O\n0.750000 0.271394 0.402249 O\n0.750000 0.228606 0.902249 O\n0.750000 0.583254 0.430607 O\n0.250000 0.603690 0.333096 O\n0.250000 0.771394 0.097751 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"La",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-La-N-O",
"density": 1.82310345707752,
"density_atomic": 0.08750558904808255,
"volume": 1828.454636332809,
"volume_molar": 6.8820069957942405,
"formula_full": "La4 H96 C12 N12 Cl24 O12",
"formula_reduced": "LaH24C3N3(Cl2O)3",
"formula_anonymous": "AB3C3D3E6F24",
"energy": -807.9721606200001,
"energy_per_atom": -5.049826003875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -780.66016062,
"band_gap": 4.1091,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.539000Z",
"spacegroup": 62
},
{
"id": "mp-1202119",
"created_at": "2022-09-04T14:42:40.242913Z",
"structure_string": "Yb2 Cr2 Mo12 H68 O76\n1.0\n11.335895 -0.094751 0.945875\n-0.297470 11.210260 2.873711\n-0.176220 -0.287613 14.310193\nYb Cr Mo H O\n2 2 12 68 76\ndirect\n0.714140 0.251896 0.952031 Yb\n0.285860 0.748104 0.047969 Yb\n-0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.221596 0.866025 0.630116 Mo\n0.778404 0.133975 0.369884 Mo\n0.743774 0.056641 0.614611 Mo\n0.256226 0.943359 0.385389 Mo\n0.963270 0.923963 0.745562 Mo\n0.036730 0.076037 0.254438 Mo\n0.490518 0.426821 0.747734 Mo\n0.509482 0.573179 0.252266 Mo\n0.251785 0.366199 0.633784 Mo\n0.748215 0.633801 0.366216 Mo\n0.732914 0.569992 0.613419 Mo\n0.267086 0.430008 0.386581 Mo\n0.848664 0.833499 0.598894 H\n0.151336 0.166501 0.401106 H\n0.630697 0.335719 0.594995 H\n0.369303 0.664281 0.405005 H\n0.359305 0.603995 0.609114 H\n0.640695 0.396005 0.390886 H\n0.566549 0.720334 0.493889 H\n0.433451 0.279666 0.506111 H\n0.494640 0.050487 0.737726 H\n0.505360 0.949513 0.262274 H\n0.416898 0.031808 0.834997 H\n0.583102 0.968192 0.165003 H\n0.663706 0.400472 0.108355 H\n0.336294 0.599528 0.891645 H\n0.783552 0.345601 0.127299 H\n0.216448 0.654399 0.872701 H\n0.907516 0.293372 0.785571 H\n0.092484 0.706628 0.214429 H\n0.840903 0.180379 0.772560 H\n0.159097 0.819621 0.227440 H\n0.930101 0.217677 0.501074 H\n0.069899 0.782323 0.498926 H\n0.712508 0.086094 0.159802 H\n0.287492 0.913906 0.840198 H\n0.773080 0.017274 0.090316 H\n0.226920 0.982726 0.909684 H\n0.252379 0.203425 0.055175 H\n0.747621 0.796575 0.944825 H\n0.276356 0.073857 0.052309 H\n0.723644 0.926143 0.947691 H\n0.606121 0.035138 0.966145 H\n0.393879 0.964862 0.033855 H\n0.595533 0.075974 0.855522 H\n0.404467 0.924026 0.144478 H\n0.940021 0.234442 0.059208 H\n0.059979 0.765558 0.940792 H\n0.976450 0.212636 0.956146 H\n0.023550 0.787364 0.043854 H\n0.158512 0.175317 0.928608 H\n0.841488 0.824683 0.071392 H\n0.076101 0.116676 0.865487 H\n0.923899 0.883324 0.134513 H\n0.795192 0.509917 0.924652 H\n0.204808 0.490083 0.075348 H\n0.789217 0.480193 0.822066 H\n0.210783 0.519807 0.177934 H\n0.536509 0.130619 0.483074 H\n0.463491 0.869381 0.516926 H\n0.400981 0.093760 0.506670 H\n0.599019 0.906240 0.493330 H\n0.539813 0.273553 0.200724 H\n0.460187 0.726447 0.799276 H\n0.432159 0.184220 0.237316 H\n0.567841 0.815780 0.762684 H\n0.038198 0.373825 0.506071 H\n0.961802 0.626175 0.493929 H\n0.903136 0.405486 0.497328 H\n0.096864 0.594514 0.502672 H\n0.487822 0.244188 0.076017 H\n0.512178 0.755812 0.923983 H\n0.447306 0.238896 0.973509 H\n0.552694 0.761104 0.026491 H\n0.121755 0.110118 0.605843 H\n0.878245 0.889882 0.394157 H\n0.016794 0.588618 0.841658 H\n0.983206 0.411382 0.158342 H\n0.116732 0.513101 0.809651 H\n0.883268 0.486899 0.190349 H\n0.585851 0.328848 0.812861 O\n0.414149 0.671152 0.187139 O\n0.782031 0.717455 0.598889 O\n0.217969 0.282545 0.401111 O\n0.860265 0.059565 0.707849 O\n0.139735 0.940435 0.292151 O\n0.157969 0.424952 0.710412 O\n0.842031 0.575048 0.289588 O\n0.190591 0.228107 0.629098 O\n0.809409 0.771893 0.370902 O\n0.047397 0.984512 0.820700 O\n0.952603 0.015488 0.179300 O\n0.637884 0.956274 0.682613 O\n0.362116 0.043726 0.317387 O\n0.689409 0.198018 0.608704 O\n0.310591 0.801982 0.391296 O\n0.883197 0.914287 0.602160 O\n0.116803 0.085713 0.397840 O\n0.598195 0.414806 0.598197 O\n0.401805 0.585194 0.401803 O\n0.391912 0.524634 0.608773 O\n0.608088 0.475366 0.391227 O\n0.402497 0.479294 0.832175 O\n0.597503 0.520706 0.167825 O\n0.299988 0.967467 0.511904 O\n0.700012 0.032533 0.488096 O\n0.597889 0.636919 0.492534 O\n0.402111 0.363081 0.507466 O\n0.084657 0.030935 0.603915 O\n0.915343 0.969065 0.396085 O\n0.298630 0.919315 0.713036 O\n0.701370 0.080685 0.286964 O\n0.483774 0.079253 0.796572 O\n0.516226 0.920747 0.203428 O\n0.706582 0.328213 0.104108 O\n0.293418 0.671787 0.895892 O\n0.840953 0.239361 0.812302 O\n0.159047 0.760639 0.187698 O\n0.381441 0.316466 0.711384 O\n0.618559 0.683534 0.288616 O\n0.898603 0.133329 0.499400 O\n0.101397 0.866671 0.500600 O\n0.595191 0.566852 0.698733 O\n0.404809 0.433148 0.301267 O\n0.283993 0.730897 0.624031 O\n0.716007 0.269103 0.375969 O\n0.703893 0.064344 0.097515 O\n0.296107 0.935656 0.902485 O\n0.827004 0.486851 0.691484 O\n0.172996 0.513149 0.308516 O\n0.869563 0.818114 0.821459 O\n0.130437 0.181886 0.178541 O\n0.272297 0.154154 0.009592 O\n0.727703 0.845846 0.990408 O\n0.196846 0.459593 0.508946 O\n0.803154 0.540407 0.491054 O\n0.654575 0.069715 0.907222 O\n0.345425 0.930285 0.092778 O\n0.075468 0.815136 0.705376 O\n0.924532 0.184864 0.294624 O\n0.907506 0.229732 0.999353 O\n0.092494 0.770268 0.000647 O\n0.089166 0.188425 0.889592 O\n0.910834 0.811575 0.110408 O\n0.764583 0.453585 0.891099 O\n0.235417 0.546415 0.108901 O\n0.462928 0.151066 0.514012 O\n0.537072 0.848934 0.485988 O\n0.460537 0.253170 0.186543 O\n0.539463 0.746830 0.813457 O\n0.957859 0.339723 0.513458 O\n0.042141 0.660277 0.486542 O\n0.517143 0.245398 0.007840 O\n0.482857 0.754602 0.992160 O\n0.094594 0.559994 0.857193 O\n0.905405 0.440006 0.142807 O\n",
"nsites": 160,
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"elements": [
"Yb",
"Cr",
"Mo",
"H",
"O"
],
"chemical_system": "Cr-H-Mo-O-Yb",
"density": 2.6193584441880495,
"density_atomic": 0.08745659977646349,
"volume": 1829.4788547571632,
"volume_molar": 6.885861987994519,
"formula_full": "Yb2 Cr2 Mo12 H68 O76",
"formula_reduced": "YbCrMo6(H17O19)2",
"formula_anonymous": "ABC6D34E38",
"energy": -1003.98049998,
"energy_per_atom": -6.274878124875,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -909.34649998,
"band_gap": 0.4291,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.751000Z",
"spacegroup": 2
},
{
"id": "mp-1247623",
"created_at": "2022-09-04T14:43:00.625730Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O96\n1.0\n10.849965 0.001540 -0.002151\n0.002155 15.192027 -0.000790\n-0.002124 -0.000558 10.709959\nSr Ca Mn Cr O\n4 28 28 4 96\ndirect\n0.017212 0.124856 0.497031 Sr\n0.483082 0.375347 0.002572 Sr\n0.231907 0.375779 0.246787 Sr\n0.268526 0.124609 0.253845 Sr\n0.020265 0.124841 0.995335 Ca\n0.022641 0.625062 0.495208 Ca\n0.022513 0.625078 0.995918 Ca\n0.522575 0.124907 0.496228 Ca\n0.523845 0.124846 0.994510 Ca\n0.522639 0.625119 0.495583 Ca\n0.522481 0.625199 0.995678 Ca\n0.478221 0.374799 0.505526 Ca\n0.478208 0.874721 0.004138 Ca\n0.477645 0.875179 0.504777 Ca\n0.977409 0.375374 0.004026 Ca\n0.977061 0.375486 0.504873 Ca\n0.977152 0.874619 0.004263 Ca\n0.977540 0.874520 0.504465 Ca\n0.227494 0.375579 0.744058 Ca\n0.227885 0.874227 0.246194 Ca\n0.227724 0.874410 0.744924 Ca\n0.728337 0.374993 0.246493 Ca\n0.727629 0.374661 0.744923 Ca\n0.727180 0.875007 0.245667 Ca\n0.727285 0.875322 0.745268 Ca\n0.273260 0.124810 0.754617 Ca\n0.272469 0.625304 0.254203 Ca\n0.272830 0.625213 0.754664 Ca\n0.770046 0.124938 0.253781 Ca\n0.771743 0.125022 0.754717 Ca\n0.772553 0.625004 0.254311 Ca\n0.772441 0.624960 0.754526 Ca\n-0.000010 0.999395 0.751257 Mn\n0.999099 0.500772 0.250086 Mn\n0.999861 0.500240 0.749931 Mn\n0.500772 0.999256 0.250297 Mn\n0.500232 -0.000040 0.750211 Mn\n0.501541 0.501533 0.250770 Mn\n0.500021 0.500652 0.748480 Mn\n0.250801 0.998928 0.500919 Mn\n0.249317 0.501327 0.998729 Mn\n0.249882 0.500811 0.501444 Mn\n0.749653 0.999491 0.999711 Mn\n0.748689 0.999299 0.499893 Mn\n0.751348 0.500840 0.000335 Mn\n0.749984 0.500277 0.500326 Mn\n0.250454 0.250412 0.502266 Mn\n0.250041 0.749946 0.999710 Mn\n0.250170 0.749887 0.500015 Mn\n0.750866 0.249549 0.000150 Mn\n0.748743 0.250470 0.500134 Mn\n0.750115 0.750088 0.999886 Mn\n0.749884 0.749918 0.500133 Mn\n0.999788 0.250473 0.751194 Mn\n0.999896 0.749715 0.249982 Mn\n0.999967 0.749863 0.749993 Mn\n0.501995 0.249048 0.250757 Mn\n0.500136 0.249210 0.748761 Mn\n0.500282 0.750155 0.250227 Mn\n0.500097 0.750113 0.750041 Mn\n0.997702 0.997905 0.248710 Cr\n0.250058 0.998771 0.998122 Cr\n0.248994 0.249695 0.997156 Cr\n0.996798 0.251535 0.248816 Cr\n0.102530 0.267511 0.104107 O\n0.104815 0.271439 0.605629 O\n0.104077 0.770819 0.102986 O\n0.103937 0.770263 0.603068 O\n0.608800 0.266866 0.107197 O\n0.604371 0.269740 0.602410 O\n0.603993 0.770290 0.103006 O\n0.603972 0.770260 0.603026 O\n0.397666 0.232071 0.397912 O\n0.396181 0.229240 0.894277 O\n0.396032 0.729609 0.396969 O\n0.396183 0.729677 0.896934 O\n0.889638 0.232709 0.391630 O\n0.896054 0.230327 0.897885 O\n0.896071 0.729795 0.397072 O\n0.896161 0.729726 0.897004 O\n0.142361 0.234954 0.357591 O\n0.145044 0.229896 0.853461 O\n0.146234 0.729782 0.353100 O\n0.145978 0.729822 0.852881 O\n0.645919 0.229638 0.353804 O\n0.645899 0.230272 0.853638 O\n0.646105 0.729591 0.352952 O\n0.646108 0.729584 0.853073 O\n0.358164 0.265654 0.141481 O\n0.353770 0.269760 0.648104 O\n0.353975 0.770488 0.146779 O\n0.354036 0.770230 0.647021 O\n0.853385 0.269629 0.145674 O\n0.854945 0.269910 0.646354 O\n0.853924 0.770626 0.147048 O\n0.853984 0.770382 0.647042 O\n0.356662 0.485480 0.143899 O\n0.353900 0.480653 0.647296 O\n0.355335 0.978768 0.144691 O\n0.353909 0.979353 0.647892 O\n0.854219 0.479588 0.146828 O\n0.854020 0.479653 0.647010 O\n0.852973 0.980023 0.145831 O\n0.854911 0.980036 0.646422 O\n0.144015 0.013846 0.356224 O\n0.145220 0.019773 0.854090 O\n0.144776 0.521613 0.354686 O\n0.145781 0.520533 0.852336 O\n0.645915 0.020126 0.353025 O\n0.646411 0.020274 0.853058 O\n0.646160 0.520649 0.353821 O\n0.645475 0.519884 0.853711 O\n0.398201 0.018356 0.398316 O\n0.397083 0.019486 0.896632 O\n0.395585 0.519943 0.396712 O\n0.394826 0.521747 0.894669 O\n0.890280 0.016702 0.391594 O\n0.896091 0.019615 0.897968 O\n0.895616 0.520599 0.397241 O\n0.896092 0.520335 0.896880 O\n0.102042 0.481357 0.101530 O\n0.103553 0.479997 0.603487 O\n0.104437 0.980845 0.104597 O\n0.105231 0.978263 0.605217 O\n0.608821 0.483686 0.107485 O\n0.604278 0.480397 0.602337 O\n0.603894 0.979215 0.102737 O\n0.604053 0.979564 0.603060 O\n0.003859 0.375800 0.288274 O\n0.009714 0.375127 0.789616 O\n0.009308 0.874288 0.287857 O\n0.009895 0.874858 0.789778 O\n0.509209 0.375326 0.287676 O\n0.510223 0.375153 0.780639 O\n0.510140 0.874705 0.289415 O\n0.509888 0.874874 0.789431 O\n0.496563 0.124144 0.210744 O\n0.490418 0.124724 0.710532 O\n0.490438 0.625923 0.211360 O\n0.490484 0.625238 0.710338 O\n0.991222 0.124449 0.214099 O\n0.989546 0.124967 0.719293 O\n0.989949 0.625264 0.210715 O\n0.990036 0.625012 0.710624 O\n0.239446 0.124533 0.029074 O\n0.246290 0.124864 0.538666 O\n0.239651 0.625618 0.038911 O\n0.240341 0.625177 0.539654 O\n0.741472 0.124505 0.038952 O\n0.741080 0.124893 0.539023 O\n0.740750 0.625507 0.039010 O\n0.740212 0.625092 0.539418 O\n0.260635 0.375618 0.469397 O\n0.254437 0.374577 0.961795 O\n0.260367 0.874342 0.461021 O\n0.259636 0.875155 0.960797 O\n0.759418 0.375511 0.461229 O\n0.758770 0.375175 0.961287 O\n0.759638 0.874486 0.460870 O\n0.759880 0.874819 0.960584 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
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],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.472544082801655,
"density_atomic": 0.09063337250632003,
"volume": 1765.354146882738,
"volume_molar": 6.644506977360978,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O96",
"formula_reduced": "SrCa7Mn7CrO24",
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"energy": -1231.80581942,
"energy_per_atom": -7.698786371375,
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"total_magnetization": 92.0000446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.937000Z",
"spacegroup": 1
},
{
"id": "mp-641710",
"created_at": "2022-09-04T14:42:59.499967Z",
"structure_string": "Cu40 Si8 Sb16 O96\n1.0\n9.550813 -0.000268 -0.000002\n-0.000265 9.715834 -0.000001\n-0.000003 -0.000003 19.241023\nCu Si Sb O\n40 8 16 96\ndirect\n0.743843 0.502364 0.377199 Cu\n0.979032 0.727733 0.375866 Cu\n0.500011 0.459874 0.749999 Cu\n0.499989 0.040126 0.249999 Cu\n0.020975 0.727768 0.124144 Cu\n0.979025 0.272232 0.875856 Cu\n0.245859 0.754828 0.250118 Cu\n0.743855 0.497623 0.877204 Cu\n0.256144 0.002377 0.377204 Cu\n0.220603 0.749981 0.499987 Cu\n0.743856 0.997623 0.622796 Cu\n0.245936 0.745207 0.749885 Cu\n0.256145 0.502377 0.122796 Cu\n0.020968 0.772267 0.875866 Cu\n0.723524 0.750003 0.499994 Cu\n0.754141 0.245172 0.749882 Cu\n0.276476 0.249997 0.500006 Cu\n0.245936 0.245207 0.750115 Cu\n0.256158 0.997635 0.877199 Cu\n0.754141 0.745173 0.750118 Cu\n0.979025 0.772231 0.624144 Cu\n0.743842 0.002365 0.122801 Cu\n0.754064 0.754793 0.249885 Cu\n0.723524 0.250003 0.000006 Cu\n0.779397 0.250019 0.500013 Cu\n0.245859 0.254827 0.249882 Cu\n0.276476 0.749997 -0.000006 Cu\n0.779397 0.750019 0.999987 Cu\n0.754064 0.254793 0.250115 Cu\n0.500000 0.500000 -0.000000 Cu\n0.220603 0.249981 0.000013 Cu\n0.499989 0.540126 0.250001 Cu\n0.500000 -0.000000 -0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.256157 0.497636 0.622801 Cu\n0.020975 0.227769 0.375856 Cu\n0.020968 0.272267 0.624134 Cu\n0.500000 -0.000000 0.500000 Cu\n0.500011 0.959874 0.750001 Cu\n0.979032 0.227733 0.124134 Cu\n0.253179 0.992708 0.626974 Si\n0.746821 0.007292 0.373026 Si\n0.253179 0.492708 0.873026 Si\n0.253161 0.507239 0.373007 Si\n0.746839 0.992761 0.873007 Si\n0.746839 0.492761 0.626993 Si\n0.746821 0.507292 0.126974 Si\n0.253161 0.007239 0.126993 Si\n0.000020 0.036432 0.749985 Sb\n0.515284 0.227556 0.624660 Sb\n0.515236 0.772427 0.124677 Sb\n0.484716 0.272444 0.124660 Sb\n0.484764 0.227573 0.875323 Sb\n0.000000 0.500000 -0.000000 Sb\n0.484764 0.727573 0.624677 Sb\n0.515236 0.272427 0.375323 Sb\n0.000000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.484716 0.772444 0.375340 Sb\n0.999980 0.963568 0.250015 Sb\n0.515284 0.727556 0.875340 Sb\n0.000000 -0.000000 0.500000 Sb\n0.999980 0.463568 0.249985 Sb\n0.000020 0.536432 0.750015 Sb\n0.855441 0.438225 0.568672 O\n0.144554 0.938229 0.568659 O\n0.602032 0.314789 0.802534 O\n0.069190 0.156556 0.944452 O\n0.641980 0.866889 0.053930 O\n0.641943 0.133147 0.553976 O\n0.141105 0.375598 0.553930 O\n0.641943 0.633147 0.946024 O\n0.855441 0.938225 0.931328 O\n0.906031 0.314866 0.306433 O\n0.601997 0.185279 0.197417 O\n0.889589 0.899626 0.691567 O\n0.110449 0.399716 0.691575 O\n0.169923 0.072265 0.688893 O\n0.930810 0.343444 0.444452 O\n0.830114 0.072332 0.811096 O\n0.607384 0.410150 0.310074 O\n0.830076 0.427735 0.188893 O\n0.641980 0.366889 0.446070 O\n0.426367 0.647468 0.054826 O\n0.392561 0.910146 0.310056 O\n0.069116 0.843429 0.444487 O\n0.930884 0.656571 0.944487 O\n0.666114 0.359269 0.658765 O\n0.362899 0.098531 0.591521 O\n0.362783 0.901339 0.091534 O\n0.169886 0.427668 0.311096 O\n0.358019 0.633111 0.553930 O\n0.889589 0.399626 0.808433 O\n0.573633 0.852533 0.554826 O\n0.601997 0.685279 0.302583 O\n0.392561 0.410146 0.189944 O\n0.637101 0.401469 0.091521 O\n0.573595 0.647437 0.445220 O\n0.602032 0.814789 0.697465 O\n0.169886 0.927668 0.188904 O\n0.362783 0.401339 0.408466 O\n0.889551 0.600284 0.308425 O\n0.930884 0.156571 0.555513 O\n0.358057 0.866853 0.446024 O\n0.830114 0.572332 0.688904 O\n0.855446 0.061771 0.431341 O\n0.141014 0.124418 0.446027 O\n0.573633 0.352532 0.945174 O\n0.144554 0.438229 0.931341 O\n0.110411 0.600374 0.191567 O\n0.093969 0.185134 0.806433 O\n0.607384 0.910150 0.189926 O\n0.169924 0.572265 0.811107 O\n0.110449 0.899716 0.808425 O\n0.141105 0.875598 0.946070 O\n0.392616 0.089850 0.810074 O\n0.398003 0.314721 0.697417 O\n0.855446 0.561771 0.068659 O\n0.069116 0.343429 0.055513 O\n0.397968 0.185211 0.302535 O\n0.930810 0.843444 0.055548 O\n0.093969 0.685134 0.693567 O\n0.830077 0.927735 0.311107 O\n0.637217 0.098661 0.908466 O\n0.398003 0.814721 0.802583 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O\n0.110411 0.100374 0.308433 O\n0.426405 0.852563 0.945220 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
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"Sb",
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],
"chemical_system": "Cu-O-Sb-Si",
"density": 5.813317633829719,
"density_atomic": 0.08961307835799864,
"volume": 1785.453674081031,
"volume_molar": 6.7201583411094585,
"formula_full": "Cu40 Si8 Sb16 O96",
"formula_reduced": "Cu5Si(SbO6)2",
"formula_anonymous": "AB2C5D12",
"energy": -996.07889044,
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"energy_uncorrected": -930.12689044,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:02.741000Z",
"spacegroup": 54
},
{
"id": "mp-728527",
"created_at": "2022-09-04T14:43:18.754163Z",
"structure_string": "Mo16 H64 O80\n1.0\n14.058399 0.000000 0.000000\n0.000000 10.598161 0.000000\n0.000000 10.300686 10.778431\nMo H O\n16 64 80\ndirect\n0.751300 0.026916 0.355725 Mo\n0.748700 0.026916 0.855725 Mo\n0.248700 0.973084 0.644275 Mo\n0.251300 0.973084 0.144275 Mo\n0.746359 0.466275 0.882589 Mo\n0.753641 0.466275 0.382589 Mo\n0.253641 0.533725 0.117411 Mo\n0.246359 0.533725 0.617411 Mo\n0.755587 0.970497 0.138971 Mo\n0.744413 0.970497 0.638971 Mo\n0.244413 0.029503 0.861029 Mo\n0.255587 0.029503 0.361029 Mo\n0.748941 0.533867 0.604384 Mo\n0.751059 0.533867 0.104384 Mo\n0.251059 0.466133 0.395616 Mo\n0.248941 0.466133 0.895616 Mo\n0.563318 0.921034 0.464729 H\n0.936682 0.921034 0.964729 H\n0.436682 0.078966 0.535271 H\n0.063318 0.078966 0.035271 H\n0.559315 0.125159 0.373744 H\n0.940685 0.125159 0.873744 H\n0.440685 0.874841 0.626256 H\n0.059315 0.874841 0.126256 H\n0.557778 0.404136 0.978658 H\n0.942222 0.404136 0.478658 H\n0.442222 0.595864 0.021342 H\n0.057778 0.595864 0.521342 H\n0.564415 0.610293 0.881645 H\n0.935585 0.610293 0.381645 H\n0.435585 0.389707 0.118355 H\n0.064415 0.389707 0.618355 H\n0.564137 0.893195 0.223931 H\n0.935863 0.893195 0.723931 H\n0.435863 0.106805 0.776069 H\n0.064137 0.106805 0.276069 H\n0.936528 0.873515 0.628695 H\n0.563472 0.873515 0.128695 H\n0.063472 0.126485 0.371305 H\n0.436528 0.126485 0.871305 H\n0.564428 0.396891 0.718683 H\n0.935572 0.396891 0.218683 H\n0.435572 0.603109 0.281317 H\n0.064428 0.603109 0.781317 H\n0.934123 0.378153 0.122917 H\n0.565877 0.378153 0.622917 H\n0.065877 0.621847 0.877083 H\n0.434123 0.621847 0.377083 H\n0.545828 0.699555 0.442395 H\n0.954172 0.699555 0.942395 H\n0.454172 0.300445 0.557605 H\n0.045828 0.300445 0.057605 H\n0.961253 0.164977 0.124152 H\n0.538747 0.164977 0.624152 H\n0.038747 0.835023 0.875848 H\n0.461253 0.835023 0.375848 H\n0.546047 0.167972 0.190526 H\n0.953953 0.167972 0.690526 H\n0.453953 0.832028 0.809474 H\n0.046047 0.832028 0.309474 H\n0.957640 0.838419 0.371186 H\n0.542360 0.838419 0.871186 H\n0.042360 0.161581 0.628814 H\n0.457640 0.161581 0.128814 H\n0.551830 0.200157 0.936206 H\n0.948170 0.200157 0.436206 H\n0.448170 0.799843 0.063794 H\n0.051830 0.799843 0.563794 H\n0.963646 0.672841 0.623042 H\n0.536354 0.672841 0.123042 H\n0.036354 0.327159 0.376958 H\n0.463646 0.327159 0.876958 H\n0.561592 0.679956 0.675106 H\n0.938408 0.679956 0.175106 H\n0.438408 0.320044 0.324894 H\n0.061592 0.320044 0.824894 H\n0.965174 0.331685 0.873141 H\n0.534826 0.331685 0.373141 H\n0.034826 0.668315 0.126859 H\n0.465174 0.668315 0.626859 H\n0.871927 0.985552 0.359686 O\n0.628073 0.985552 0.859686 O\n0.128073 0.014448 0.640314 O\n0.371927 0.014448 0.140314 O\n0.868535 0.453704 0.870983 O\n0.631465 0.453704 0.370983 O\n0.131465 0.546296 0.129017 O\n0.368535 0.546296 0.629017 O\n0.873091 0.035574 0.124304 O\n0.626909 0.035574 0.624304 O\n0.126909 0.964426 0.875696 O\n0.373091 0.964426 0.375696 O\n0.869659 0.561747 0.612234 O\n0.630341 0.561747 0.112234 O\n0.130341 0.438253 0.387766 O\n0.369659 0.438253 0.887766 O\n0.711936 0.035709 0.231978 O\n0.788064 0.035709 0.731978 O\n0.288064 0.964291 0.768022 O\n0.211936 0.964291 0.268022 O\n0.711109 0.757876 0.478601 O\n0.788891 0.757876 0.978601 O\n0.288891 0.242124 0.521399 O\n0.211109 0.242124 0.021399 O\n0.760822 0.738809 0.276965 O\n0.739178 0.738809 0.776965 O\n0.239178 0.261191 0.723035 O\n0.260822 0.261191 0.223035 O\n0.752524 0.463997 0.019300 O\n0.747476 0.463997 0.519300 O\n0.247476 0.536003 0.980700 O\n0.252524 0.536003 0.480700 O\n0.748081 0.958395 0.021320 O\n0.751919 0.958395 0.521320 O\n0.251919 0.041605 0.978680 O\n0.248081 0.041605 0.478680 O\n0.712502 0.239437 0.988079 O\n0.787498 0.239437 0.488079 O\n0.287498 0.760563 0.011921 O\n0.212502 0.760563 0.511921 O\n0.753672 0.256638 0.768102 O\n0.746328 0.256638 0.268102 O\n0.246328 0.743362 0.231898 O\n0.253672 0.743362 0.731898 O\n0.707033 0.535103 0.733333 O\n0.792967 0.535103 0.233333 O\n0.292967 0.464897 0.266667 O\n0.207033 0.464897 0.766667 O\n0.589073 0.030009 0.384319 O\n0.910927 0.030009 0.884319 O\n0.410927 0.969991 0.615681 O\n0.089073 0.969991 0.115681 O\n0.587009 0.507102 0.897941 O\n0.912991 0.507102 0.397941 O\n0.412991 0.492898 0.102059 O\n0.087009 0.492898 0.602059 O\n0.592515 0.943752 0.143723 O\n0.907485 0.943752 0.643723 O\n0.407485 0.056248 0.856277 O\n0.092515 0.056248 0.356277 O\n0.589678 0.453728 0.635600 O\n0.910322 0.453728 0.135600 O\n0.410322 0.546272 0.364400 O\n0.089678 0.546272 0.864400 O\n0.503011 0.765135 0.370624 O\n0.996989 0.765135 0.870624 O\n0.496989 0.234865 0.629376 O\n0.003011 0.234865 0.129376 O\n0.500733 0.241867 0.121771 O\n0.999267 0.241867 0.621771 O\n0.499267 0.758133 0.878229 O\n0.000733 0.758133 0.378229 O\n0.506196 0.262484 0.867595 O\n0.993804 0.262484 0.367595 O\n0.493804 0.737516 0.132405 O\n0.006196 0.737516 0.632405 O\n0.509589 0.750702 0.615431 O\n0.990411 0.750702 0.115431 O\n0.490411 0.249298 0.384569 O\n0.009589 0.249298 0.884569 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
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"H",
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],
"chemical_system": "H-Mo-O",
"density": 2.9774486534167472,
"density_atomic": 0.0996318188931487,
"volume": 1605.9126670325456,
"volume_molar": 6.0443950807106255,
"formula_full": "Mo16 H64 O80",
"formula_reduced": "MoH4O5",
"formula_anonymous": "AB4C5",
"energy": -1029.8728419,
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"band_gap": 1.751,
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"updated_at": "2021-11-28T01:36:15.903000Z",
"spacegroup": 14
},
{
"id": "mp-1247602",
"created_at": "2022-09-04T14:43:18.400453Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O96\n1.0\n10.869111 0.000943 -0.002231\n0.001321 15.237402 -0.000925\n-0.002205 -0.000652 10.736634\nSr Ca Ti Mn O\n4 28 4 28 96\ndirect\n0.015410 0.124662 0.498199 Sr\n0.485280 0.376611 0.001797 Sr\n0.234452 0.377227 0.247301 Sr\n0.268157 0.124485 0.254892 Sr\n0.017947 0.124672 0.994386 Ca\n0.022952 0.625167 0.495614 Ca\n0.022758 0.625198 0.996210 Ca\n0.523175 0.124801 0.495837 Ca\n0.523899 0.124931 0.994890 Ca\n0.522923 0.625243 0.495267 Ca\n0.522782 0.625137 0.995768 Ca\n0.478438 0.374918 0.506288 Ca\n0.478862 0.873242 0.004119 Ca\n0.477746 0.875012 0.505502 Ca\n0.977415 0.375962 0.003596 Ca\n0.976566 0.375884 0.504802 Ca\n0.976809 0.873946 0.003815 Ca\n0.977109 0.874077 0.504360 Ca\n0.227047 0.375839 0.743677 Ca\n0.228612 0.872544 0.246099 Ca\n0.227261 0.874100 0.744739 Ca\n0.728845 0.375078 0.247036 Ca\n0.727656 0.374687 0.744708 Ca\n0.727511 0.874920 0.246013 Ca\n0.727314 0.875269 0.744864 Ca\n0.273618 0.124519 0.753862 Ca\n0.272770 0.625352 0.253540 Ca\n0.273359 0.625436 0.754426 Ca\n0.766344 0.124799 0.252948 Ca\n0.772270 0.125052 0.756062 Ca\n0.772648 0.625117 0.254410 Ca\n0.772539 0.624948 0.754811 Ca\n0.996974 0.997034 0.249543 Ti\n0.250472 0.997778 0.997690 Ti\n0.249168 0.250296 0.996603 Ti\n0.995898 0.252267 0.249896 Ti\n0.000055 0.999403 0.750604 Mn\n0.999443 0.502008 0.250855 Mn\n0.999643 0.500376 0.749733 Mn\n0.501184 0.998412 0.251569 Mn\n0.501739 0.000141 0.749827 Mn\n0.502025 0.502183 0.250897 Mn\n0.500485 0.500993 0.747940 Mn\n0.252228 0.998679 0.501725 Mn\n0.249408 0.502474 0.997021 Mn\n0.250125 0.501133 0.502327 Mn\n0.748413 0.998626 0.999483 Mn\n0.748105 0.999302 0.501257 Mn\n0.751939 0.501338 0.000865 Mn\n0.749916 0.500563 0.500448 Mn\n0.251647 0.250370 0.503395 Mn\n0.250243 0.748825 0.998390 Mn\n0.250577 0.749835 0.500377 Mn\n0.749946 0.250128 0.000011 Mn\n0.748043 0.250260 0.501518 Mn\n0.750289 0.750029 0.000129 Mn\n0.749827 0.749780 0.500110 Mn\n0.999845 0.250338 0.750493 Mn\n0.000432 0.748592 0.250676 Mn\n0.999740 0.749842 0.749885 Mn\n0.502500 0.249329 0.251940 Mn\n0.501406 0.248674 0.747958 Mn\n0.500287 0.750181 0.250443 Mn\n0.500656 0.750033 0.749929 Mn\n0.105242 0.266621 0.105095 O\n0.104514 0.271286 0.605992 O\n0.104654 0.770631 0.103281 O\n0.104027 0.770347 0.603009 O\n0.608987 0.266380 0.107353 O\n0.604088 0.269701 0.601973 O\n0.604249 0.770260 0.103282 O\n0.604007 0.770337 0.603017 O\n0.398361 0.232375 0.398723 O\n0.395498 0.230481 0.889209 O\n0.395964 0.729468 0.397013 O\n0.396562 0.729036 0.896648 O\n0.885843 0.235223 0.391763 O\n0.895717 0.230975 0.897748 O\n0.896052 0.728977 0.397322 O\n0.896148 0.729689 0.897093 O\n0.140839 0.237065 0.362122 O\n0.142775 0.231605 0.851780 O\n0.146549 0.729156 0.353124 O\n0.146036 0.729111 0.852554 O\n0.646013 0.229583 0.354737 O\n0.645835 0.230099 0.853187 O\n0.646221 0.729425 0.353105 O\n0.645984 0.729401 0.853021 O\n0.361750 0.263349 0.141260 O\n0.353850 0.269451 0.648536 O\n0.354887 0.770312 0.146389 O\n0.354159 0.770302 0.647097 O\n0.853695 0.269097 0.141666 O\n0.854546 0.270016 0.646314 O\n0.853748 0.770617 0.146688 O\n0.854022 0.770555 0.647090 O\n0.358088 0.487040 0.142693 O\n0.353880 0.481139 0.647522 O\n0.358146 0.980013 0.145568 O\n0.354090 0.979080 0.648200 O\n0.854334 0.479851 0.146434 O\n0.854013 0.479511 0.647053 O\n0.852984 0.980356 0.142046 O\n0.854499 0.979918 0.646313 O\n0.142184 0.011797 0.360496 O\n0.142941 0.017529 0.852500 O\n0.144618 0.522284 0.355114 O\n0.145587 0.521654 0.851737 O\n0.645870 0.019895 0.353609 O\n0.646631 0.020580 0.852364 O\n0.646320 0.521079 0.354330 O\n0.645109 0.519903 0.853928 O\n0.398992 0.018097 0.399213 O\n0.396757 0.018331 0.892080 O\n0.395307 0.520010 0.396717 O\n0.394764 0.522607 0.893594 O\n0.886274 0.014018 0.391652 O\n0.895660 0.018839 0.897829 O\n0.895372 0.521649 0.397569 O\n0.896121 0.520494 0.896974 O\n0.102164 0.482204 0.101768 O\n0.103378 0.480070 0.603682 O\n0.106742 0.981123 0.105928 O\n0.105177 0.978231 0.605312 O\n0.610074 0.484608 0.108775 O\n0.604380 0.480719 0.601990 O\n0.603258 0.978870 0.102008 O\n0.603671 0.979185 0.603005 O\n0.001109 0.378717 0.285127 O\n0.009884 0.375457 0.789260 O\n0.007343 0.871205 0.285161 O\n0.010156 0.874509 0.789555 O\n0.509620 0.375623 0.287707 O\n0.510670 0.375146 0.779009 O\n0.511240 0.874422 0.290373 O\n0.510522 0.874880 0.789635 O\n0.498137 0.123648 0.212055 O\n0.490865 0.124508 0.709361 O\n0.490446 0.626499 0.211652 O\n0.490302 0.625429 0.709538 O\n0.993020 0.124598 0.217829 O\n0.988026 0.124916 0.720185 O\n0.988991 0.625373 0.209980 O\n0.989362 0.625068 0.710340 O\n0.240406 0.124196 0.025246 O\n0.247189 0.124683 0.538373 O\n0.238928 0.625991 0.039223 O\n0.240042 0.625352 0.540243 O\n0.741247 0.124204 0.038398 O\n0.740780 0.124788 0.540336 O\n0.740541 0.625842 0.039030 O\n0.739708 0.625187 0.539918 O\n0.261259 0.375879 0.471095 O\n0.252715 0.377881 0.964686 O\n0.261241 0.874069 0.461072 O\n0.258674 0.872275 0.962948 O\n0.759321 0.375913 0.461948 O\n0.757806 0.375469 0.961017 O\n0.759559 0.874028 0.461369 O\n0.759526 0.874540 0.959787 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.424887277266685,
"density_atomic": 0.08998019036918718,
"volume": 1778.169165274298,
"volume_molar": 6.692740630233454,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O96",
"formula_reduced": "SrCa7TiMn7O24",
"formula_anonymous": "ABC7D7E24",
"energy": -1244.23106492,
"energy_per_atom": -7.776444155750001,
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"energy_uncorrected": -1131.57506492,
"band_gap": 0.3636999999999997,
"is_gap_direct": true,
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"total_magnetization": 84.0000051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.420000Z",
"spacegroup": 1
},
{
"id": "mp-1212145",
"created_at": "2022-09-04T14:43:21.263901Z",
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"elements": [
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"density": 2.4620260097203484,
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"formula_full": "K12 Be12 B12 P24 O100",
"formula_reduced": "K3Be3B3P6O25",
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"updated_at": "2021-11-28T01:36:14.167000Z",
"spacegroup": 213
},
{
"id": "mp-1247710",
"created_at": "2022-09-04T14:42:55.179671Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O96\n1.0\n10.862513 -0.000324 -0.002742\n-0.000451 15.178869 -0.000828\n-0.002702 -0.000584 10.704980\nSr Ca Mn Cr O\n4 28 24 8 96\ndirect\n0.014734 0.124724 0.497704 Sr\n0.484180 0.375154 0.002435 Sr\n0.233316 0.375886 0.246873 Sr\n0.267537 0.124639 0.253364 Sr\n0.019734 0.124771 0.995353 Ca\n0.022928 0.625121 0.495385 Ca\n0.022795 0.625171 0.995602 Ca\n0.523855 0.124972 0.495074 Ca\n0.524558 0.124938 0.994853 Ca\n0.522887 0.625170 0.495353 Ca\n0.522719 0.625205 0.995794 Ca\n0.479158 0.375005 0.504924 Ca\n0.478187 0.874943 0.004594 Ca\n0.478429 0.874702 0.504487 Ca\n0.977505 0.375623 0.004266 Ca\n0.976532 0.375534 0.504570 Ca\n0.977109 0.874305 0.004504 Ca\n0.977198 0.874484 0.504001 Ca\n0.227825 0.376162 0.744751 Ca\n0.228104 0.873811 0.245827 Ca\n0.228209 0.873780 0.745580 Ca\n0.728055 0.374610 0.246324 Ca\n0.726893 0.374517 0.744731 Ca\n0.726796 0.875307 0.245419 Ca\n0.726454 0.875450 0.745007 Ca\n0.273201 0.124730 0.755529 Ca\n0.272872 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0.997225 Cr\n0.251715 0.998276 0.500726 Cr\n0.249670 0.249331 0.996089 Cr\n0.250795 0.250607 0.502290 Cr\n0.996068 0.251693 0.247776 Cr\n0.999134 0.251286 0.750120 Cr\n0.102012 0.266975 0.105359 O\n0.103457 0.270107 0.609362 O\n0.104289 0.771041 0.102977 O\n0.104193 0.771057 0.603128 O\n0.609793 0.266526 0.107645 O\n0.603776 0.269587 0.602005 O\n0.604166 0.770412 0.102960 O\n0.604081 0.770340 0.603100 O\n0.399280 0.232599 0.397211 O\n0.396654 0.228825 0.893198 O\n0.396088 0.729376 0.396936 O\n0.396155 0.729577 0.896823 O\n0.888962 0.233265 0.390971 O\n0.895306 0.230451 0.896730 O\n0.896144 0.729739 0.397237 O\n0.896267 0.729844 0.897105 O\n0.141664 0.235949 0.361788 O\n0.145867 0.230738 0.854577 O\n0.146239 0.729726 0.353052 O\n0.146165 0.729809 0.852835 O\n0.646245 0.229602 0.354119 O\n0.645757 0.230300 0.853427 O\n0.646190 0.729407 0.353093 O\n0.646040 0.729409 0.852960 O\n0.358566 0.264672 0.140667 O\n0.353506 0.269027 0.647744 O\n0.354210 0.770644 0.146646 O\n0.354279 0.770571 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O\n0.759654 0.874198 0.460795 O\n0.760621 0.874772 0.959999 O\n",
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"formula_full": "Sr4 Ca28 Mn24 Cr8 O96",
"formula_reduced": "SrCa7Mn6Cr2O24",
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},
{
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0.974202 0.437483 P\n0.099391 0.317757 0.565853 P\n0.512172 0.606039 0.563617 P\n0.435540 0.223336 0.687605 P\n0.349208 0.568002 0.815831 P\n0.762776 0.854735 0.814043 P\n0.689909 0.474290 0.937319 P\n0.131924 0.021116 0.021334 O\n0.150090 0.262950 0.143854 O\n0.135917 0.499917 0.067580 O\n0.293802 0.632975 0.013184 O\n0.381246 0.267743 0.273570 O\n0.473965 0.325724 0.059748 O\n0.321317 0.615638 0.097689 O\n0.243131 0.955280 0.186007 O\n0.398824 0.531006 0.396167 O\n0.466423 0.602824 0.181599 O\n0.637006 0.259054 0.195796 O\n0.382595 0.763332 0.317606 O\n0.517409 0.801668 0.026829 O\n0.843101 0.115595 0.062972 O\n0.490309 0.833308 0.107536 O\n0.780298 0.399282 0.141229 O\n0.427799 0.107823 0.187845 O\n0.730503 0.466502 0.224273 O\n0.545907 0.887991 0.263800 O\n0.615174 0.982777 0.056089 O\n0.629512 0.521664 0.522236 O\n0.784992 0.665462 0.066494 O\n0.735759 0.587905 0.309010 O\n0.580567 0.868041 0.347288 O\n0.008996 0.279059 0.062347 O\n0.497190 0.213867 0.432828 O\n0.908395 0.647422 0.154109 O\n0.648080 0.778924 0.646283 O\n0.783125 0.907157 0.193975 O\n0.715210 0.847701 0.428918 O\n0.880486 0.513628 0.446755 O\n0.955935 0.619689 0.234020 O\n0.637878 0.016836 0.572942 O\n0.759478 0.050984 0.278422 O\n0.088207 0.367352 0.312454 O\n0.745724 0.081072 0.358457 O\n0.026457 0.646044 0.387375 O\n0.674186 0.371461 0.439701 O\n0.988550 0.716161 0.470455 O\n0.096424 0.752769 0.179762 O\n0.796657 0.135901 0.514142 O\n0.877402 0.224378 0.305422 O\n0.880381 0.771692 0.772608 O\n0.028508 0.906022 0.315080 O\n0.988839 0.837499 0.558152 O\n0.101934 0.990777 0.103615 O\n0.848504 0.115173 0.596625 O\n0.238968 0.539155 0.311005 O\n0.745699 0.463843 0.683234 O\n0.143651 0.902926 0.402517 O\n0.892835 0.017948 0.897467 O\n0.036345 0.155116 0.444732 O\n0.965529 0.097492 0.679534 O\n0.110784 0.226130 0.230865 O\n0.129984 0.763192 0.696840 O\n0.218274 0.858467 0.480834 O\n0.888955 0.263812 0.823359 O\n0.010731 0.300045 0.529319 O\n0.336957 0.616997 0.561414 O\n0.986389 0.343056 0.609137 O\n0.276639 0.894049 0.637676 O\n0.923999 0.621359 0.689725 O\n0.239124 0.965267 0.720635 O\n0.347590 0.993240 0.425013 O\n0.045915 0.386344 0.764684 O\n0.123964 0.476312 0.554974 O\n0.272354 0.158687 0.568709 O\n0.239577 0.087673 0.808374 O\n0.340146 0.250365 0.355211 O\n0.097542 0.363025 0.847765 O\n0.489613 0.783902 0.562776 O\n0.993713 0.705004 0.937448 O\n0.390384 0.152474 0.653168 O\n0.286821 0.405405 0.694804 O\n0.207399 0.352804 0.933878 O\n0.362628 0.473244 0.481849 O\n0.375290 0.014943 0.945716 O\n0.468146 0.108540 0.731089 O\n0.259641 0.550021 0.779620 O\n0.588232 0.865451 0.811638 O\n0.236644 0.592450 0.859413 O\n0.516275 0.160097 0.888581 O\n0.171847 0.869542 0.939522 O\n0.487102 0.214779 0.972341 O\n0.597719 0.240890 0.674843 O\n0.372719 0.726505 0.804928 O\n0.522521 0.408787 0.818577 O\n0.590609 0.489945 0.604205 O\n0.738670 0.033460 0.813623 O\n0.654741 0.400027 0.901334 O\n0.540106 0.652979 0.943707 O\n0.612893 0.723142 0.732077 O\n0.721204 0.353675 0.979904 O\n0.854171 0.489616 0.927445 O\n0.841447 0.738977 0.854801 O\n0.862388 0.971113 0.983633 O\n",
"nsites": 161,
"nelements": 6,
"elements": [
"Na",
"Zr",
"Sc",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Sc-Si-Zr",
"density": 3.020061823655148,
"density_atomic": 0.07234201304664298,
"volume": 2225.5393957062574,
"volume_molar": 8.324541309235045,
"formula_full": "Na25 Zr11 Sc5 Si12 P12 O96",
"formula_reduced": "Na25Zr11Sc5Si12(PO8)12",
"formula_anonymous": "A5B11C12D12E25F96",
"energy": -1262.41903355,
"energy_per_atom": -7.841112009627329,
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"energy_uncorrected": -1196.46703355,
"band_gap": 3.9101,
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"is_magnetic": false,
"total_magnetization": 0.0012196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.662000Z",
"spacegroup": 1
},
{
"id": "mp-707302",
"created_at": "2022-09-04T14:46:39.999127Z",
"structure_string": "Rb10 Al24 Cd7 Si24 O96\n1.0\n-17.822167 0.000000 0.000000\n-8.903820 -15.443424 0.000000\n-8.900810 -5.130481 14.581096\nRb Al Cd Si O\n10 24 7 24 96\ndirect\n0.740855 0.740701 0.272966 Rb\n0.589748 0.154733 0.588880 Rb\n0.156126 0.590716 0.587706 Rb\n0.591413 0.591396 0.157641 Rb\n0.250527 0.750504 0.250760 Rb\n0.750522 0.250303 0.251023 Rb\n0.160791 0.161682 0.587510 Rb\n0.590471 0.155229 0.163545 Rb\n0.155217 0.589455 0.163632 Rb\n0.249385 0.249552 0.250329 Rb\n0.607418 0.787973 0.963895 Al\n0.964903 0.608014 0.788560 Al\n0.788696 0.963321 0.607223 Al\n0.789036 0.138616 0.968962 Al\n0.139056 0.968809 0.789045 Al\n0.139120 0.602095 0.969526 Al\n0.214295 0.398197 0.860795 Al\n0.601883 0.137908 0.789035 Al\n0.970068 0.137272 0.602449 Al\n0.398902 0.027041 0.859341 Al\n0.139439 0.789582 0.601597 Al\n0.966543 0.789708 0.137191 Al\n0.026412 0.216146 0.860133 Al\n0.860023 0.215227 0.396169 Al\n0.605333 0.966163 0.138590 Al\n0.029413 0.857999 0.396839 Al\n0.396489 0.859706 0.214171 Al\n0.789236 0.604992 0.138793 Al\n0.858681 0.396919 0.030432 Al\n0.858254 0.029945 0.216103 Al\n0.215552 0.859541 0.029602 Al\n0.215858 0.028910 0.395427 Al\n0.029829 0.396291 0.214741 Al\n0.395870 0.214157 0.029738 Al\n0.998182 0.998961 0.007497 Cd\n0.994078 0.502012 0.002776 Cd\n0.502366 0.992746 0.002486 Cd\n0.999501 0.998833 0.494532 Cd\n0.167502 0.775458 0.777094 Cd\n0.779218 0.156762 0.780108 Cd\n0.215201 0.216080 0.854137 Cd\n0.789328 0.604158 0.963830 Si\n0.604900 0.964180 0.789205 Si\n0.964819 0.789135 0.604449 Si\n0.141920 0.788796 0.964861 Si\n0.966366 0.138583 0.789237 Si\n0.603603 0.140843 0.965999 Si\n0.140967 0.604691 0.788059 Si\n0.397004 0.210873 0.856467 Si\n0.142754 0.965751 0.603392 Si\n0.035365 0.399207 0.855266 Si\n0.788717 0.140162 0.603987 Si\n0.789721 0.964849 0.141256 Si\n0.210149 0.036462 0.856727 Si\n0.210911 0.854879 0.397631 Si\n0.964910 0.603827 0.141237 Si\n0.852996 0.036676 0.399845 Si\n0.603981 0.788856 0.141817 Si\n0.854337 0.398743 0.210919 Si\n0.399541 0.854122 0.036210 Si\n0.036997 0.853747 0.210370 Si\n0.855247 0.210328 0.036798 Si\n0.037398 0.210204 0.398059 Si\n0.399227 0.036964 0.210067 Si\n0.210221 0.397713 0.036888 Si\n0.686995 0.678541 0.983612 O\n0.410392 0.958417 0.969274 O\n0.971012 0.409079 0.958146 O\n0.777056 0.504911 0.001494 O\n0.632611 0.858573 0.851256 O\n0.852743 0.632115 0.858188 O\n0.505379 0.006481 0.774552 O\n0.958196 0.160532 0.969028 O\n0.160544 0.970965 0.957959 O\n0.679238 0.986338 0.687383 O\n0.987327 0.686754 0.678887 O\n0.217831 0.780709 0.995147 O\n0.858752 0.851018 0.633854 O\n0.155056 0.687703 0.975261 O\n0.682138 0.153653 0.975337 O\n0.000236 0.213350 0.779045 O\n0.003794 0.775417 0.505845 O\n0.957177 0.969027 0.409701 O\n0.506058 0.217757 0.996227 O\n0.854706 0.153042 0.849045 O\n0.157258 0.849075 0.852215 O\n0.979454 0.150076 0.687961 O\n0.160138 0.412670 0.969682 O\n0.157063 0.639408 0.849686 O\n0.640010 0.154620 0.854357 O\n0.410463 0.161111 0.957694 O\n0.154226 0.978412 0.680968 O\n0.318240 0.310309 0.844222 O\n0.036499 0.599080 0.840627 O\n0.594061 0.026797 0.843023 O\n0.850975 0.152418 0.641918 O\n0.157753 0.853903 0.640538 O\n0.216312 0.506060 0.777832 O\n0.495186 0.214493 0.775332 O\n0.968969 0.957519 0.163308 O\n0.776167 0.002977 0.214869 O\n0.218222 0.998196 0.505934 O\n0.156671 0.683092 0.687996 O\n0.688042 0.155397 0.682788 O\n0.146211 0.357888 0.849531 O\n0.356948 0.147010 0.849987 O\n0.017878 0.497860 0.775063 O\n0.841069 0.035788 0.597450 O\n0.027348 0.842544 0.595091 O\n0.028285 0.320222 0.841515 O\n0.309688 0.028243 0.843573 O\n0.851164 0.857025 0.157342 O\n0.779621 0.217852 0.506910 O\n0.218536 0.775554 0.496933 O\n0.145712 0.146656 0.849882 O\n0.687521 0.981590 0.150537 O\n0.981967 0.680248 0.149988 O\n0.969725 0.161621 0.412319 O\n0.161889 0.957520 0.411649 O\n0.004026 0.505793 0.214708 O\n0.633447 0.851428 0.158171 O\n0.857021 0.633472 0.158690 O\n0.311938 0.842369 0.321065 O\n0.841393 0.322093 0.312317 O\n0.774015 0.011948 0.499655 O\n0.211988 0.016256 0.776075 O\n0.025106 0.034012 0.842227 O\n0.505209 0.776914 0.216496 O\n0.775039 0.498131 0.216043 O\n0.845296 0.142951 0.368549 O\n0.144208 0.845942 0.367159 O\n0.411119 0.969918 0.162186 O\n0.957925 0.410496 0.162652 O\n0.679906 0.686612 0.156226 O\n0.838725 0.026710 0.322918 O\n0.597536 0.839625 0.036017 O\n0.365720 0.847381 0.142331 O\n0.846880 0.365683 0.144880 O\n0.841302 0.595358 0.026894 O\n0.026077 0.839374 0.311697 O\n0.846538 0.144318 0.142454 O\n0.143270 0.845730 0.143480 O\n0.498752 0.775571 0.010309 O\n0.037217 0.023470 0.598438 O\n0.011418 0.215520 0.498375 O\n0.012893 0.775125 0.212264 O\n0.322299 0.843508 0.022851 O\n0.845608 0.310832 0.022771 O\n0.143751 0.143682 0.368643 O\n0.776972 0.216889 0.008371 O\n0.026671 0.311274 0.321573 O\n0.322675 0.026240 0.311466 O\n0.842168 0.026187 0.035147 O\n0.036512 0.841623 0.022649 O\n0.499074 0.013134 0.214215 O\n0.145009 0.366329 0.142990 O\n0.367407 0.143657 0.144188 O\n0.217656 0.497020 0.009565 O\n0.026240 0.597055 0.035062 O\n0.597701 0.036258 0.024777 O\n0.311388 0.321092 0.023138 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
"Rb",
"Al",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Rb-Si",
"density": 1.8615773276831362,
"density_atomic": 0.04011729136528531,
"volume": 4013.2320633022127,
"volume_molar": 15.01133440232991,
"formula_full": "Rb10 Al24 Cd7 Si24 O96",
"formula_reduced": "Rb10Al24Cd7(SiO4)24",
"formula_anonymous": "A7B10C24D24E96",
"energy": -1203.91713932,
"energy_per_atom": -7.477746206956521,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1137.96513932,
"band_gap": 2.2832,
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"total_magnetization": 0.0028995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.335000Z",
"spacegroup": 1
},
{
"id": "mp-697313",
"created_at": "2022-09-04T14:44:10.009793Z",
"structure_string": "Al24 Tl10 Cd7 Si24 O96\n1.0\n-17.789954 0.000000 0.000000\n8.890350 15.415303 0.000000\n8.890289 -5.035078 -14.602370\nAl Tl Cd Si O\n24 10 7 24 96\ndirect\n0.238645 0.602020 0.027893 Al\n0.605545 0.967140 0.210281 Al\n0.426652 0.786798 0.397574 Al\n0.894993 0.790122 0.032245 Al\n0.240143 0.137084 0.209906 Al\n0.426598 0.136254 0.029549 Al\n0.743248 0.212956 0.138261 Al\n0.073455 0.601916 0.213173 Al\n0.259797 0.970919 0.397789 Al\n0.109443 0.395073 0.138449 Al\n0.607596 0.138628 0.397569 Al\n0.071967 0.965360 0.862759 Al\n0.924188 0.029321 0.138982 Al\n0.389435 0.860415 0.605291 Al\n0.896685 0.605848 0.861845 Al\n0.746679 0.031180 0.606491 Al\n0.924966 0.394955 0.785138 Al\n0.256236 0.790906 0.863096 Al\n0.575587 0.861051 0.970835 Al\n0.755850 0.860536 0.786835 Al\n0.108987 0.213898 0.969801 Al\n0.576499 0.216194 0.605802 Al\n0.390612 0.031084 0.785635 Al\n0.755190 0.394289 0.968938 Al\n0.989376 0.744682 0.734139 Tl\n0.002394 0.254496 0.250909 Tl\n0.816485 0.157314 0.408001 Tl\n0.498272 0.748934 0.747273 Tl\n0.243921 0.592010 0.837064 Tl\n0.000646 0.251239 0.751108 Tl\n0.248801 0.157832 0.407994 Tl\n0.685661 0.593124 0.837635 Tl\n0.244299 0.151666 0.835808 Tl\n0.501908 0.251446 0.751031 Tl\n0.992050 0.001585 0.994929 Cd\n0.994413 0.491904 0.996848 Cd\n0.504162 0.001520 0.994577 Cd\n0.436222 0.776072 0.222358 Cd\n0.506793 0.001827 0.511696 Cd\n0.439827 0.160629 0.219054 Cd\n0.061629 0.775504 0.221756 Cd\n0.428142 0.789927 0.034275 Si\n0.243890 0.603130 0.209708 Si\n0.605605 0.967001 0.396214 Si\n0.242414 0.137504 0.032345 Si\n0.071142 0.965520 0.210134 Si\n0.894583 0.603814 0.032586 Si\n0.931280 0.395154 0.141977 Si\n0.605129 0.137883 0.209988 Si\n0.429420 0.139594 0.395900 Si\n0.747549 0.036624 0.144195 Si\n0.255795 0.790151 0.396402 Si\n0.896057 0.790472 0.860950 Si\n0.105795 0.209562 0.143850 Si\n0.748601 0.211225 0.604007 Si\n0.255455 0.965113 0.860540 Si\n0.568454 0.857513 0.604742 Si\n0.392804 0.855225 0.790506 Si\n0.068808 0.604456 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0.319090 O\n0.841185 0.319637 0.153023 O\n0.556797 0.032770 0.157074 O\n0.132165 0.596369 0.157940 O\n0.502790 0.154018 0.356634 O\n0.711571 0.213029 0.217987 O\n0.206032 0.853134 0.357705 O\n0.000549 0.494775 0.217411 O\n0.880634 0.971056 0.838953 O\n0.496201 0.214370 0.493578 O\n0.786645 0.780323 0.788232 O\n0.631150 0.151126 0.312542 O\n0.163165 0.692672 0.314573 O\n0.007185 0.362802 0.153031 O\n0.791299 0.144283 0.153306 O\n0.723746 0.010360 0.222173 O\n0.368200 0.842451 0.403755 O\n0.557158 0.024465 0.401704 O\n0.832442 0.019797 0.155344 O\n0.132626 0.310982 0.154017 O\n0.988413 0.847780 0.843231 O\n0.277440 0.786174 0.494542 O\n0.725394 0.213967 0.502506 O\n0.007610 0.145773 0.153460 O\n0.865021 0.685824 0.850293 O\n0.171877 0.986322 0.850643 O\n0.431995 0.973187 0.593307 O\n0.632395 0.161409 0.591059 O\n0.281756 0.002897 0.787865 O\n0.202704 0.855343 0.843336 O\n0.994323 0.640038 0.841570 O\n0.833604 0.312245 0.677844 O\n0.365244 0.843922 0.688600 O\n0.209819 0.212453 0.222625 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O\n0.367242 0.022748 0.966586 O\n0.943569 0.599270 0.975757 O\n0.655788 0.311696 0.977717 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
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"Tl",
"Cd",
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],
"chemical_system": "Al-Cd-O-Si-Tl",
"density": 2.358730911117441,
"density_atomic": 0.040204589926485686,
"volume": 4004.5178994336065,
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"formula_full": "Al24 Tl10 Cd7 Si24 O96",
"formula_reduced": "Al24Tl10Cd7(SiO4)24",
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"updated_at": "2021-11-28T01:36:25.822000Z",
"spacegroup": 1
},
{
"id": "mp-721330",
"created_at": "2022-09-04T14:45:33.056227Z",
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0.782948 0.964153 Al\n0.782578 0.147907 0.963782 Al\n0.780389 0.965058 0.599509 Al\n0.967930 0.778212 0.598115 Al\n0.603254 0.961388 0.782040 Al\n0.962279 0.600752 0.781193 Al\n0.599389 0.778242 0.969619 Al\n0.777550 0.600065 0.969374 Al\n0.391685 0.210221 0.034761 Si\n0.212136 0.392167 0.034915 Si\n0.396232 0.034293 0.212854 Si\n0.033745 0.399473 0.210069 Si\n0.036523 0.216695 0.386856 Si\n0.214870 0.038241 0.387216 Si\n0.867296 0.205568 0.036113 Si\n0.204701 0.867765 0.037407 Si\n0.388433 0.863458 0.040742 Si\n0.860709 0.389649 0.038602 Si\n0.030032 0.857345 0.214200 Si\n0.856640 0.032044 0.214131 Si\n0.036097 0.859241 0.386909 Si\n0.860581 0.033349 0.388616 Si\n0.602267 0.787012 0.144782 Si\n0.780994 0.606026 0.147010 Si\n0.396364 0.855245 0.218530 Si\n0.214529 0.858556 0.392274 Si\n0.856598 0.212855 0.395466 Si\n0.603734 0.966681 0.144383 Si\n0.964676 0.605515 0.143787 Si\n0.033648 0.208966 0.865245 Si\n0.209245 0.033247 0.865221 Si\n0.783682 0.964223 0.144531 Si\n0.963151 0.784823 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O\n0.134193 0.379121 0.847035 O\n0.374469 0.135794 0.847975 O\n0.686180 0.167227 0.679592 O\n0.172412 0.684132 0.676690 O\n0.162110 0.856065 0.617978 O\n0.857869 0.158101 0.620206 O\n0.318862 0.318408 0.825154 O\n0.040951 0.603904 0.814866 O\n0.602430 0.039161 0.818319 O\n0.222160 0.510108 0.779460 O\n0.510351 0.219497 0.776461 O\n0.960660 0.961467 0.186160 O\n0.203119 0.954438 0.669647 O\n0.955763 0.202431 0.668857 O\n0.141312 0.641179 0.854641 O\n0.635456 0.143633 0.857096 O\n0.169851 0.392283 0.972211 O\n0.395398 0.167851 0.970739 O\n0.969605 0.966835 0.372560 O\n0.488018 0.222639 0.004541 O\n0.146324 0.857738 0.856792 O\n0.858302 0.145564 0.856933 O\n0.670712 0.192267 0.966426 O\n0.191017 0.671161 0.967609 O\n0.991206 0.231334 0.792341 O\n0.860524 0.857439 0.626453 O\n0.669697 0.965014 0.671310 O\n0.965667 0.668487 0.670861 O\n0.983089 0.485149 0.795113 O\n0.973806 0.170324 0.973176 O\n0.170943 0.973400 0.973442 O\n0.855443 0.635771 0.862086 O\n0.630951 0.852306 0.860978 O\n0.663457 0.664586 0.979713 O\n0.968213 0.386884 0.973254 O\n0.386898 0.968379 0.974137 O\n",
"nsites": 161,
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"elements": [
"Rb",
"Na",
"Al",
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"O"
],
"chemical_system": "Al-Na-O-Rb-Si",
"density": 1.7189518694020718,
"density_atomic": 0.040346566579647705,
"volume": 3990.4262902314554,
"volume_molar": 14.926030318123253,
"formula_full": "Rb14 Na3 Al17 Si31 O96",
"formula_reduced": "Rb14Na3Al17Si31O96",
"formula_anonymous": "A3B14C17D31E96",
"energy": -1225.4423518,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.289000Z",
"spacegroup": 1
}
]
}