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{
"id": "mp-777878",
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"structure_string": "Li24 Al4 Fe4 O24\n1.0\n4.688293 -2.695354 0.001308\n4.665446 8.117359 0.000302\n0.002188 -0.000953 9.784524\nLi Al Fe O\n24 4 4 24\ndirect\n0.850847 0.468911 0.425398 Li\n0.350844 0.968910 0.425407 Li\n0.850964 0.531411 0.924093 Li\n0.350967 0.031409 0.924082 Li\n0.377545 0.310677 0.925411 Li\n0.877543 0.810685 0.925405 Li\n0.157485 0.468868 0.077100 Li\n0.657486 0.968866 0.077089 Li\n0.785538 0.841995 0.425779 Li\n0.285540 0.341998 0.425776 Li\n0.159129 0.530716 0.577242 Li\n0.659126 0.030716 0.577253 Li\n0.632520 0.309744 0.578105 Li\n0.132521 0.809752 0.578111 Li\n0.379039 0.689459 0.423524 Li\n0.879042 0.189468 0.423531 Li\n0.284823 0.657616 0.924766 Li\n0.784825 0.157612 0.924761 Li\n0.724772 0.342014 0.077255 Li\n0.224774 0.842010 0.077251 Li\n0.630953 0.688997 0.078992 Li\n0.130952 0.189005 0.078984 Li\n0.225340 0.157289 0.577849 Li\n0.725344 0.657293 0.577843 Li\n0.505392 0.832734 0.751393 Al\n0.005393 0.332722 0.751393 Al\n0.004292 0.666209 0.251406 Al\n0.504289 0.166220 0.251405 Al\n0.004191 0.999094 0.251227 Fe\n0.504871 0.499213 0.751082 Fe\n0.504193 0.499092 0.251230 Fe\n0.004872 0.999214 0.751082 Fe\n0.826631 0.527300 0.134645 O\n0.326623 0.027308 0.134643 O\n0.827569 0.471697 0.634611 O\n0.327575 0.971706 0.634614 O\n0.384734 0.324963 0.134724 O\n0.884743 0.824963 0.134722 O\n0.182718 0.527391 0.368339 O\n0.682723 0.027400 0.368340 O\n0.182183 0.472014 0.867718 O\n0.682176 0.972022 0.867716 O\n0.803110 0.851985 0.634741 O\n0.303108 0.351983 0.634741 O\n0.386266 0.674214 0.634534 O\n0.886260 0.174213 0.634536 O\n0.706717 0.352165 0.867743 O\n0.206714 0.852166 0.867744 O\n0.301660 0.647013 0.134916 O\n0.801659 0.147015 0.134915 O\n0.624298 0.324956 0.367972 O\n0.124289 0.824954 0.367974 O\n0.207577 0.147299 0.367710 O\n0.707575 0.647296 0.367709 O\n0.624006 0.674635 0.868068 O\n0.124014 0.174633 0.868067 O\n",
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"formula_full": "Li24 Al4 Fe4 O24",
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"updated_at": "2021-11-28T01:35:23.776000Z",
"spacegroup": 163
},
{
"id": "mp-758928",
"created_at": "2022-09-04T14:45:58.124731Z",
"structure_string": "Li8 V4 C8 O24\n1.0\n7.874488 0.000000 0.000000\n1.785961 7.673073 0.000000\n3.063941 2.433945 7.523804\nLi V C O\n8 4 8 24\ndirect\n0.657646 0.264589 0.771261 Li\n0.452058 0.618116 0.798374 Li\n0.073138 0.074469 0.784628 Li\n0.180786 0.743393 0.600396 Li\n0.547942 0.381884 0.201626 Li\n0.342354 0.735411 0.228739 Li\n0.819214 0.256607 0.399604 Li\n0.926862 0.925531 0.215372 Li\n0.244195 0.254132 0.004230 V\n0.500000 0.000000 0.500000 V\n0.755805 0.745868 0.995770 V\n0.000000 0.500000 0.500000 V\n0.380692 0.890793 0.910432 C\n0.629863 0.629277 0.413402 C\n0.370137 0.370723 0.586598 C\n0.880572 0.378882 0.911105 C\n0.619308 0.109207 0.089568 C\n0.135859 0.129387 0.414897 C\n0.864141 0.870613 0.585103 C\n0.119428 0.621118 0.088895 C\n0.696492 0.036649 0.962488 O\n0.508484 0.753626 0.927697 O\n0.197780 0.548874 0.960794 O\n0.737778 0.007527 0.568406 O\n0.420917 0.319808 0.728204 O\n0.324059 0.942617 0.772437 O\n0.016324 0.250115 0.920884 O\n0.547743 0.707940 0.536481 O\n0.452257 0.292060 0.463519 O\n0.240314 0.503576 0.565978 O\n0.675941 0.057383 0.227563 O\n0.922731 0.811315 0.722201 O\n0.579083 0.680192 0.271796 O\n0.819688 0.429772 0.775241 O\n0.262222 0.992473 0.431594 O\n0.056918 0.204931 0.541446 O\n0.943082 0.795069 0.458554 O\n0.491516 0.246374 0.072303 O\n0.180312 0.570228 0.224759 O\n0.077269 0.188685 0.277799 O\n0.759686 0.496424 0.434022 O\n0.303508 0.963351 0.037512 O\n0.983676 0.749885 0.079116 O\n0.802220 0.451126 0.039206 O\n",
"nsites": 44,
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"elements": [
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"C",
"O"
],
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"formula_full": "Li8 V4 C8 O24",
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"updated_at": "2021-11-28T01:37:14.039000Z",
"spacegroup": 2
},
{
"id": "mp-1011860",
"created_at": "2022-09-04T14:43:18.528772Z",
"structure_string": "Na8 Co4 P8 O28\n1.0\n13.699786 0.000000 0.000000\n0.000000 5.261150 0.000000\n0.000000 5.026840 8.901000\nNa Co P O\n8 4 8 28\ndirect\n0.295869 0.591029 0.143514 Na\n0.204131 0.591029 0.643514 Na\n0.704131 0.408971 0.856486 Na\n0.795869 0.408971 0.356486 Na\n0.607369 0.071454 0.635588 Na\n0.892631 0.071454 0.135588 Na\n0.392631 0.928546 0.364412 Na\n0.107369 0.928546 0.864412 Na\n0.332086 0.962825 0.737972 Co\n0.167914 0.962825 0.237972 Co\n0.667914 0.037175 0.262028 Co\n0.832086 0.037175 0.762028 Co\n0.040892 0.468104 0.233432 P\n0.459108 0.468104 0.733432 P\n0.959108 0.531896 0.766568 P\n0.540892 0.531896 0.266568 P\n0.189626 0.283586 0.452327 P\n0.310374 0.283586 0.952327 P\n0.810374 0.716414 0.547673 P\n0.689626 0.716414 0.047673 P\n0.228099 0.589811 0.411831 O\n0.271901 0.589811 0.911831 O\n0.771901 0.410189 0.588169 O\n0.728099 0.410189 0.088169 O\n0.235614 0.158906 0.359445 O\n0.264386 0.158906 0.859445 O\n0.764386 0.841094 0.640555 O\n0.735614 0.841094 0.140555 O\n0.052433 0.221607 0.193185 O\n0.447567 0.221607 0.693185 O\n0.947567 0.778393 0.806815 O\n0.552433 0.778393 0.306815 O\n0.115329 0.718328 0.144300 O\n0.384671 0.718328 0.644300 O\n0.884671 0.281672 0.855700 O\n0.615329 0.281672 0.355700 O\n0.937351 0.568439 0.225226 O\n0.562649 0.568439 0.725226 O\n0.062649 0.431561 0.774774 O\n0.437351 0.431561 0.274774 O\n0.198114 0.075753 0.622538 O\n0.301886 0.075753 0.122538 O\n0.801886 0.924247 0.377462 O\n0.698114 0.924247 0.877462 O\n0.073888 0.322435 0.412420 O\n0.426112 0.322435 0.912420 O\n0.926112 0.677565 0.587580 O\n0.573888 0.677565 0.087580 O\n",
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"density": 2.88706062384714,
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"volume": 641.5540757428239,
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"formula_full": "Na8 Co4 P8 O28",
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},
{
"id": "mp-1264854",
"created_at": "2022-09-04T14:45:05.939922Z",
"structure_string": "Mg6 Si8 Bi4 O28\n1.0\n4.198239 8.717607 0.000000\n-4.198239 8.717607 0.000000\n0.000000 6.070006 8.430980\nMg Si Bi O\n6 8 4 28\ndirect\n0.067734 0.298801 0.075358 Mg\n0.701199 0.932266 0.424642 Mg\n0.298801 0.067734 0.575358 Mg\n0.388206 0.611794 0.750000 Mg\n0.932266 0.701199 0.924642 Mg\n0.611794 0.388206 0.250000 Mg\n0.515632 0.089921 0.718930 Si\n0.089921 0.515632 0.218930 Si\n0.491714 0.263938 0.117737 Si\n0.263938 0.491714 0.617737 Si\n0.910079 0.484368 0.781070 Si\n0.508286 0.736062 0.882263 Si\n0.736062 0.508286 0.382263 Si\n0.484368 0.910079 0.281070 Si\n0.775354 0.224646 0.750000 Bi\n0.224646 0.775354 0.250000 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.810449 0.341767 0.314976 O\n0.934605 0.886221 0.408148 O\n0.507923 0.598073 0.063031 O\n0.886221 0.934605 0.908148 O\n0.286802 0.934906 0.313088 O\n0.079383 0.509388 0.622904 O\n0.598073 0.507923 0.563031 O\n0.065094 0.713198 0.186912 O\n0.920617 0.490612 0.377096 O\n0.649730 0.707182 0.244181 O\n0.065395 0.113779 0.591852 O\n0.713198 0.065094 0.686912 O\n0.490612 0.920617 0.877096 O\n0.341767 0.810449 0.814976 O\n0.707182 0.649730 0.744181 O\n0.934906 0.286802 0.813088 O\n0.915484 0.502974 0.925790 O\n0.350270 0.292818 0.755819 O\n0.497026 0.084516 0.574210 O\n0.292818 0.350270 0.255819 O\n0.509388 0.079383 0.122904 O\n0.113779 0.065395 0.091852 O\n0.502974 0.915484 0.425790 O\n0.492077 0.401927 0.936969 O\n0.084516 0.497026 0.074210 O\n0.401927 0.492077 0.436969 O\n0.658233 0.189551 0.185024 O\n0.189551 0.658233 0.685024 O\n",
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"formula_full": "Mg6 Si8 Bi4 O28",
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"spacegroup": 15
},
{
"id": "mp-731625",
"created_at": "2022-09-04T14:43:55.226101Z",
"structure_string": "Na6 Zr6 Fe2 P12 O48\n1.0\n8.878718 0.000000 0.000000\n-4.425462 8.123965 0.000000\n-0.019845 -4.858894 14.654243\nNa Zr Fe P O\n6 6 2 12 48\ndirect\n0.965265 0.982728 0.011620 Na\n0.512575 0.028969 0.489840 Na\n0.250368 0.000351 0.249872 Na\n0.746891 0.992104 0.750715 Na\n0.448894 0.185164 0.819570 Na\n0.279629 0.557899 0.634309 Na\n0.080291 0.298633 0.069211 Zr\n0.178071 0.709045 0.175915 Zr\n0.568778 0.286728 0.575748 Zr\n0.322368 0.291039 0.324175 Zr\n0.425095 0.705580 0.426834 Zr\n0.922905 0.703934 0.925617 Zr\n0.681094 0.710871 0.676379 Fe\n0.822937 0.294472 0.828902 Fe\n0.811566 0.792119 0.229091 P\n0.082423 0.499616 0.375051 P\n0.731233 0.209537 0.017943 P\n0.768461 0.786954 0.483639 P\n0.415994 0.498861 0.125086 P\n0.311750 0.782924 0.730586 P\n0.690923 0.209360 0.269331 P\n0.588187 0.500772 0.870536 P\n0.219379 0.200899 0.523784 P\n0.280374 0.801204 0.976172 P\n0.912282 0.503860 0.628161 P\n0.191629 0.219251 0.769663 P\n0.869402 0.404257 0.253905 O\n0.220673 0.791311 0.060596 O\n0.923593 0.984048 0.140883 O\n0.368444 0.631134 0.140698 O\n0.000425 0.801140 0.217569 O\n0.695060 0.789885 0.311401 O\n0.821982 0.346774 0.459042 O\n0.143860 0.653666 0.291003 O\n0.475495 0.018153 0.106658 O\n0.723036 0.593166 0.497154 O\n0.607177 0.790569 0.471684 O\n0.269686 0.370397 0.108065 O\n0.229102 0.629552 0.391911 O\n0.379386 0.405475 0.754768 O\n0.886408 0.200453 0.030965 O\n0.778792 0.405029 0.002949 O\n0.022986 0.980465 0.394598 O\n0.701438 0.777794 0.567876 O\n0.355007 0.345519 0.209120 O\n0.422262 0.978120 0.642949 O\n0.677161 0.651923 0.041016 O\n0.864989 0.637131 0.640378 O\n0.498879 0.790295 0.718421 O\n0.807560 0.211702 0.187358 O\n0.197755 0.787273 0.811606 O\n0.501220 0.200080 0.281639 O\n0.133141 0.370171 0.358682 O\n0.327136 0.349116 0.956522 O\n0.577412 0.017172 0.358313 O\n0.647609 0.653027 0.787462 O\n0.279342 0.211300 0.438940 O\n0.964167 0.011101 0.610338 O\n0.227606 0.602705 0.993307 O\n0.127095 0.814529 0.961819 O\n0.631951 0.596252 0.245574 O\n0.765950 0.369650 0.611613 O\n0.734091 0.629536 0.888494 O\n0.380719 0.196971 0.534204 O\n0.273394 0.401294 0.506177 O\n0.535096 0.996234 0.887811 O\n0.848624 0.349004 0.713506 O\n0.176388 0.649619 0.545917 O\n0.302483 0.215773 0.687977 O\n0.011674 0.221114 0.777274 O\n0.629902 0.362099 0.858815 O\n0.078918 0.021403 0.857044 O\n0.782011 0.210322 0.936488 O\n0.127239 0.590036 0.746170 O\n",
"nsites": 74,
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"formula_full": "Na6 Zr6 Fe2 P12 O48",
"formula_reduced": "Na3Zr3Fe(PO4)6",
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},
{
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"id": "mp-1213474",
"created_at": "2022-09-04T14:46:58.371096Z",
"structure_string": "Cu12 Bi2 As6 O42\n1.0\n6.941298 -12.022681 0.000000\n6.941298 12.022681 0.000000\n0.000000 0.000000 5.782656\nCu Bi As O\n12 2 6 42\ndirect\n0.686841 0.098134 0.998344 Cu\n0.313159 0.901866 0.001656 Cu\n0.411294 0.313159 0.998344 Cu\n0.313159 0.901866 0.498344 Cu\n0.588706 0.686841 0.001656 Cu\n0.686841 0.098134 0.501656 Cu\n0.901866 0.588706 0.998344 Cu\n0.588706 0.686841 0.498344 Cu\n0.098134 0.411294 0.001656 Cu\n0.411294 0.313159 0.501656 Cu\n0.098134 0.411294 0.498344 Cu\n0.901866 0.588706 0.501656 Cu\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n0.851555 0.343631 0.750000 As\n0.148445 0.656369 0.250000 As\n0.492076 0.148445 0.750000 As\n0.507924 0.851555 0.250000 As\n0.656369 0.507924 0.750000 As\n0.343631 0.492076 0.250000 As\n0.955179 0.119212 0.750000 O\n0.044821 0.880788 0.250000 O\n0.164033 0.044821 0.750000 O\n0.835967 0.955179 0.250000 O\n0.880788 0.835967 0.750000 O\n0.119212 0.164033 0.250000 O\n0.557934 0.747780 0.750000 O\n0.442066 0.252220 0.250000 O\n0.189846 0.442066 0.750000 O\n0.810154 0.557934 0.250000 O\n0.252220 0.810154 0.750000 O\n0.747780 0.189846 0.250000 O\n0.631447 0.007124 0.750000 O\n0.368553 0.992876 0.250000 O\n0.375677 0.368553 0.750000 O\n0.624323 0.631447 0.250000 O\n0.992876 0.624323 0.750000 O\n0.007124 0.375677 0.250000 O\n0.993969 0.383850 0.750000 O\n0.006031 0.616150 0.250000 O\n0.389881 0.006031 0.750000 O\n0.610119 0.993969 0.250000 O\n0.616150 0.610119 0.750000 O\n0.383850 0.389881 0.250000 O\n0.822839 0.395254 0.990393 O\n0.177161 0.604746 0.009607 O\n0.572415 0.177161 0.990393 O\n0.177161 0.604746 0.490393 O\n0.427585 0.822839 0.009607 O\n0.822839 0.395254 0.509607 O\n0.604746 0.427585 0.990393 O\n0.427585 0.822839 0.490393 O\n0.395254 0.572415 0.009607 O\n0.572415 0.177161 0.509607 O\n0.395254 0.572415 0.490393 O\n0.604746 0.427585 0.509607 O\n0.783702 0.195389 0.750000 O\n0.216298 0.804611 0.250000 O\n0.411687 0.216298 0.750000 O\n0.588313 0.783702 0.250000 O\n0.804611 0.588313 0.750000 O\n0.195389 0.411687 0.250000 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-Cu-O",
"density": 3.9605754819121377,
"density_atomic": 0.06423804605617955,
"volume": 965.1601162615958,
"volume_molar": 9.374725929137572,
"formula_full": "Cu12 Bi2 As6 O42",
"formula_reduced": "Cu6Bi(AsO7)3",
"formula_anonymous": "AB3C6D21",
"energy": -342.53723436,
"energy_per_atom": -5.524794102580645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.68323436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.3559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.652000Z",
"spacegroup": 176
}
]
}