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{
"id": "mp-768092",
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"structure_string": "Li4 V4 S4 O16 F12\n1.0\n7.207457 0.000000 0.000000\n0.000000 7.679926 0.000000\n0.000000 0.000000 9.978170\nLi V S O F\n4 4 4 16 12\ndirect\n0.190832 0.638698 0.277317 Li\n0.309168 0.138698 0.777317 Li\n0.690832 0.861302 0.277317 Li\n0.809168 0.361302 0.777317 Li\n0.995033 0.747876 0.990559 V\n0.004967 0.252124 0.490559 V\n0.495033 0.752124 0.990559 V\n0.504967 0.247876 0.490559 V\n0.241616 0.909816 0.511575 S\n0.258384 0.409816 0.011575 S\n0.741616 0.590184 0.511575 S\n0.758384 0.090184 0.011575 S\n0.097269 0.028987 0.439949 O\n0.113994 0.535371 0.072674 O\n0.175897 0.305972 0.904249 O\n0.155174 0.817883 0.619417 O\n0.324103 0.805972 0.404249 O\n0.344826 0.317883 0.119417 O\n0.402731 0.528987 0.939949 O\n0.386006 0.035371 0.572674 O\n0.613994 0.964629 0.072674 O\n0.597269 0.471013 0.439949 O\n0.675897 0.194028 0.904249 O\n0.655174 0.682117 0.619417 O\n0.844826 0.182117 0.119417 O\n0.824103 0.694028 0.404249 O\n0.886006 0.464629 0.572674 O\n0.902731 0.971013 0.939949 O\n0.038608 0.198598 0.670537 F\n0.003549 0.644166 0.831432 F\n0.260796 0.353573 0.491260 F\n0.239204 0.853573 0.991260 F\n0.461392 0.698598 0.170537 F\n0.496451 0.144166 0.331432 F\n0.503549 0.855834 0.831432 F\n0.538608 0.301402 0.670537 F\n0.760796 0.146427 0.491260 F\n0.739204 0.646427 0.991260 F\n0.961392 0.801402 0.170537 F\n0.996451 0.355834 0.331432 F\n",
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"formula_full": "Li4 V4 S4 O16 F12",
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},
{
"id": "mp-1213111",
"created_at": "2022-09-04T14:48:06.715078Z",
"structure_string": "Dy8 Si12 Pd4\n1.0\n4.108025 -7.115307 0.000000\n4.108025 7.115307 0.000000\n0.000000 0.000000 7.881339\nDy Si Pd\n8 12 4\ndirect\n0.511780 0.023560 0.250000 Dy\n0.488220 0.976440 0.750000 Dy\n0.976440 0.488220 0.250000 Dy\n0.023560 0.511780 0.750000 Dy\n0.511780 0.488220 0.250000 Dy\n0.488220 0.511780 0.750000 Dy\n0.000000 0.000000 0.250000 Dy\n0.000000 0.000000 0.750000 Dy\n0.165663 0.331326 0.001624 Si\n0.834337 0.668674 0.998376 Si\n0.668674 0.834337 0.001624 Si\n0.834337 0.668674 0.501624 Si\n0.331326 0.165663 0.998376 Si\n0.165663 0.331326 0.498376 Si\n0.165663 0.834337 0.001624 Si\n0.331326 0.165663 0.501624 Si\n0.834337 0.165663 0.998376 Si\n0.668674 0.834337 0.498376 Si\n0.834337 0.165663 0.501624 Si\n0.165663 0.834337 0.498376 Si\n0.333333 0.666667 0.044472 Pd\n0.666667 0.333333 0.955528 Pd\n0.666667 0.333333 0.544472 Pd\n0.333333 0.666667 0.455528 Pd\n",
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],
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"formula_full": "Dy8 Si12 Pd4",
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},
{
"id": "mp-1076879",
"created_at": "2022-09-04T14:48:06.722250Z",
"structure_string": "La20 Sm12 V8 Cr24 O80\n1.0\n0.003303 -0.103045 11.125574\n11.305432 0.002916 0.003042\n-5.651373 16.010299 -5.715066\nLa Sm V Cr O\n20 12 8 24 80\ndirect\n0.314133 0.056863 0.625190 La\n0.299684 0.560384 0.618821 La\n0.815703 0.060373 0.621107 La\n0.812358 0.561245 0.619188 La\n0.187576 0.436902 0.378885 La\n0.199355 0.437191 0.879159 La\n0.189708 0.940124 0.380703 La\n0.688303 0.434710 0.380786 La\n0.687129 0.941153 0.381165 La\n0.051412 0.311449 0.121429 La\n0.068821 0.305479 0.621461 La\n0.062178 0.818907 0.623470 La\n0.547017 0.311431 0.625045 La\n0.442885 0.188755 0.379284 La\n0.449267 0.182191 0.873770 La\n0.443035 0.692447 0.381126 La\n0.431738 0.674441 0.874795 La\n0.927301 0.192469 0.378410 La\n0.956397 0.186906 0.878085 La\n0.942997 0.689431 0.380197 La\n0.296031 0.060797 0.112061 Sm\n0.291675 0.562580 0.114988 Sm\n0.790778 0.058424 0.116803 Sm\n0.801054 0.563080 0.119427 Sm\n0.196647 0.943329 0.880974 Sm\n0.713173 0.436688 0.885647 Sm\n0.700940 0.940374 0.876855 Sm\n0.044816 0.807633 0.117840 Sm\n0.548358 0.305924 0.115430 Sm\n0.540043 0.811101 0.121519 Sm\n0.557866 0.819141 0.624789 Sm\n0.951840 0.698826 0.885555 Sm\n0.114338 0.635311 0.750854 V\n0.625518 0.126753 0.751694 V\n0.610262 0.622288 0.752130 V\n0.372026 0.390214 0.245639 V\n0.365409 0.363311 0.751668 V\n0.375546 0.856947 0.752440 V\n0.860843 0.380888 0.751649 V\n0.854212 0.884121 0.248071 V\n0.002473 0.000916 0.000751 Cr\n0.001370 0.997658 0.497788 Cr\n0.000508 0.503381 0.001129 Cr\n0.999450 0.501810 0.499230 Cr\n0.506256 0.990338 0.997197 Cr\n0.500937 -0.000400 0.501489 Cr\n0.504631 0.500709 0.001417 Cr\n0.502588 0.501277 0.504165 Cr\n0.258055 0.250665 0.000992 Cr\n0.248738 0.248023 0.498446 Cr\n0.250180 0.751595 0.000893 Cr\n0.253053 0.748096 0.499023 Cr\n0.752627 0.248289 0.000524 Cr\n0.752871 0.251068 0.506259 Cr\n0.747154 0.750037 0.998669 Cr\n0.750427 0.750035 0.500215 Cr\n0.120167 0.125943 0.247875 Cr\n0.135848 0.137032 0.750717 Cr\n0.119785 0.631247 0.249220 Cr\n0.609956 0.129067 0.242577 Cr\n0.621647 0.630374 0.247241 Cr\n0.362985 0.876421 0.248613 Cr\n0.860405 0.372332 0.246487 Cr\n0.880977 0.868848 0.750125 Cr\n0.108066 0.113132 0.471227 O\n0.132965 0.095336 0.978603 O\n0.116262 0.612286 0.477042 O\n0.123937 0.602306 0.972979 O\n0.614648 0.109871 0.478739 O\n0.636499 0.092815 0.976890 O\n0.618507 0.613793 0.478907 O\n0.618319 0.591213 0.960568 O\n0.123403 0.382681 0.027429 O\n0.133023 0.383625 0.521515 O\n0.121165 0.869534 0.024528 O\n0.137840 0.882326 0.523228 O\n0.628160 0.373442 0.027696 O\n0.640851 0.387460 0.540023 O\n0.630521 0.874324 0.039308 O\n0.635640 0.882522 0.528065 O\n0.363560 0.112796 0.477586 O\n0.375668 0.099768 0.960327 O\n0.360558 0.609364 0.470799 O\n0.378347 0.628114 0.981318 O\n0.864428 0.108692 0.476839 O\n0.876751 0.123160 0.970781 O\n0.864007 0.615098 0.473919 O\n0.876569 0.625911 0.973106 O\n0.384934 0.411396 0.034180 O\n0.382965 0.391972 0.528851 O\n0.374105 0.900994 0.024652 O\n0.390087 0.885384 0.525079 O\n0.870210 0.406950 0.024953 O\n0.884323 0.394312 0.522290 O\n0.874270 0.909204 0.027418 O\n0.885957 0.888344 0.522120 O\n0.089010 0.105604 0.124129 O\n0.076091 0.093529 0.623471 O\n0.084450 0.610358 0.124499 O\n0.068715 0.606949 0.622787 O\n0.575095 0.106539 0.118907 O\n0.566194 0.102118 0.624241 O\n0.595658 0.615281 0.123806 O\n0.595567 0.629246 0.643905 O\n0.452041 0.384101 0.363797 O\n0.417299 0.395315 0.880572 O\n0.437715 0.899103 0.375644 O\n0.473643 0.878106 0.878341 O\n0.940650 0.400067 0.373931 O\n0.925656 0.394675 0.878064 O\n0.937248 0.895650 0.373027 O\n0.948807 0.900313 0.875698 O\n0.341330 0.266758 0.125777 O\n0.314377 0.266697 0.621931 O\n0.330087 0.768980 0.124606 O\n0.329526 0.769363 0.622283 O\n0.832481 0.263141 0.123478 O\n0.870189 0.274600 0.643279 O\n0.856693 0.766265 0.138517 O\n0.828179 0.774731 0.624892 O\n0.198525 0.227537 0.374297 O\n0.173893 0.228921 0.874943 O\n0.183794 0.729240 0.375410 O\n0.189128 0.737499 0.878847 O\n0.689397 0.220805 0.367209 O\n0.676722 0.232129 0.878998 O\n0.679086 0.727957 0.374916 O\n0.726630 0.734587 0.856084 O\n0.414614 0.067449 0.242601 O\n0.461576 0.023904 0.748387 O\n0.425498 0.567432 0.242451 O\n0.451244 0.530622 0.743733 O\n0.921260 0.057129 0.246306 O\n0.958464 0.049370 0.746405 O\n0.924251 0.559694 0.245802 O\n0.942471 0.556688 0.756930 O\n0.192708 0.444431 0.250752 O\n0.203887 0.470839 0.752252 O\n0.167690 0.933816 0.246734 O\n0.209478 0.950589 0.755833 O\n0.660079 0.432814 0.245219 O\n0.694400 0.462014 0.758378 O\n0.676035 0.942912 0.248483 O\n0.706462 0.950663 0.749330 O\n",
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],
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"density": 6.219138166340873,
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"formula_full": "La20 Sm12 V8 Cr24 O80",
"formula_reduced": "La5Sm3V2Cr6O20",
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{
"id": "mp-18483",
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"structure_string": "Rb12 Si4 O14\n1.0\n9.317899 0.000000 0.000000\n0.000000 6.858147 0.000000\n0.000000 6.677440 9.385186\nRb Si O\n12 4 14\ndirect\n0.352882 0.522974 0.591363 Rb\n0.147118 0.522974 0.091363 Rb\n0.647118 0.477026 0.408637 Rb\n0.972850 0.708329 0.543582 Rb\n0.472850 0.291671 0.956418 Rb\n0.027150 0.291671 0.456418 Rb\n0.527150 0.708329 0.043582 Rb\n0.278871 0.892443 0.724843 Rb\n0.778871 0.107557 0.775157 Rb\n0.721129 0.107557 0.275157 Rb\n0.221129 0.892443 0.224843 Rb\n0.852882 0.477026 0.908637 Rb\n0.632034 0.832846 0.621785 Si\n0.867966 0.832846 0.121785 Si\n0.367966 0.167154 0.378215 Si\n0.132034 0.167154 0.878215 Si\n0.276616 0.996031 0.935607 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.921303 0.766177 0.277348 O\n0.776616 0.003969 0.564393 O\n0.723384 0.003969 0.064393 O\n0.223384 0.996031 0.435607 O\n0.656169 0.591815 0.623998 O\n0.156169 0.408185 0.876002 O\n0.343831 0.408185 0.376002 O\n0.843831 0.591815 0.123998 O\n0.578697 0.766177 0.777348 O\n0.078697 0.233823 0.722652 O\n0.421303 0.233823 0.222652 O\n",
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{
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"structure_string": "K4 Te4 P8\n1.0\n6.633032 0.000000 0.000000\n0.000000 7.145157 0.000000\n0.000000 0.016439 10.159699\nK Te P\n4 4 8\ndirect\n0.250000 0.025793 0.388598 K\n0.750000 0.974207 0.611402 K\n0.250000 0.223065 0.006328 K\n0.750000 0.776935 0.993672 K\n0.250000 0.704883 0.102531 Te\n0.750000 0.295117 0.897469 Te\n0.250000 0.843417 0.733765 Te\n0.750000 0.156583 0.266235 Te\n0.494407 0.393445 0.580206 P\n0.994407 0.606555 0.419794 P\n0.505593 0.606555 0.419794 P\n0.005593 0.393445 0.580206 P\n0.250000 0.493061 0.298967 P\n0.750000 0.506939 0.701033 P\n0.250000 0.494157 0.714265 P\n0.750000 0.505843 0.285735 P\n",
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"volume": 481.509333453841,
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"formula_full": "K4 Te4 P8",
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{
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"structure_string": "Li8 Mn4 Cu12 O32\n1.0\n8.307354 0.000000 0.000000\n0.000000 8.307354 0.000000\n0.000000 0.000000 8.307354\nLi Mn Cu O\n8 4 12 32\ndirect\n0.497599 0.497599 0.497599 Li\n0.752401 0.752401 0.752401 Li\n0.747599 0.247599 0.252401 Li\n0.002401 0.502401 0.997599 Li\n0.997599 0.002401 0.502401 Li\n0.252401 0.747599 0.247599 Li\n0.247599 0.252401 0.747599 Li\n0.502401 0.997599 0.002401 Li\n0.625000 0.375000 0.875000 Mn\n0.875000 0.625000 0.375000 Mn\n0.125000 0.125000 0.125000 Mn\n0.375000 0.875000 0.625000 Mn\n0.628380 0.621620 0.125000 Cu\n0.625000 0.871620 0.378380 Cu\n0.621620 0.125000 0.628380 Cu\n0.878380 0.875000 0.128380 Cu\n0.875000 0.128380 0.878380 Cu\n0.871620 0.378380 0.625000 Cu\n0.128380 0.878380 0.875000 Cu\n0.125000 0.628380 0.621620 Cu\n0.121620 0.375000 0.371620 Cu\n0.378380 0.625000 0.871620 Cu\n0.375000 0.371620 0.121620 Cu\n0.371620 0.121620 0.375000 Cu\n0.616795 0.607124 0.885726 O\n0.614274 0.383205 0.107124 O\n0.607359 0.107359 0.392641 O\n0.642876 0.633205 0.364274 O\n0.607124 0.885726 0.616795 O\n0.642641 0.857359 0.142641 O\n0.635726 0.142876 0.866795 O\n0.633205 0.364274 0.642876 O\n0.866795 0.635726 0.142876 O\n0.864274 0.857124 0.366795 O\n0.857359 0.142641 0.642641 O\n0.892876 0.114274 0.116795 O\n0.857124 0.366795 0.864274 O\n0.892641 0.892641 0.892641 O\n0.885726 0.616795 0.607124 O\n0.883205 0.392876 0.385726 O\n0.116795 0.892876 0.114274 O\n0.114274 0.116795 0.892876 O\n0.107359 0.392641 0.607359 O\n0.142876 0.866795 0.635726 O\n0.107124 0.614274 0.383205 O\n0.142641 0.642641 0.857359 O\n0.135726 0.357124 0.133205 O\n0.133205 0.135726 0.357124 O\n0.366795 0.864274 0.857124 O\n0.364274 0.642876 0.633205 O\n0.357359 0.357359 0.357359 O\n0.392876 0.385726 0.883205 O\n0.357124 0.133205 0.135726 O\n0.392641 0.607359 0.107359 O\n0.385726 0.883205 0.392876 O\n0.383205 0.107124 0.614274 O\n",
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"formula_full": "Li8 Mn4 Cu12 O32",
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"id": "mp-1076184",
"created_at": "2022-09-04T14:48:10.921945Z",
"structure_string": "Sr8 Ca24 Mn32 O80\n1.0\n0.000083 0.007176 10.997017\n11.188158 0.004319 0.000030\n-5.588234 15.396756 -5.488585\nSr Ca Mn O\n8 24 32 80\ndirect\n0.308161 0.561030 0.609941 Sr\n0.806386 0.059532 0.609800 Sr\n0.198318 0.440984 0.892382 Sr\n0.057087 0.298606 0.608697 Sr\n0.057782 0.800396 0.610010 Sr\n0.557909 0.299340 0.610108 Sr\n0.448237 0.200318 0.890535 Sr\n0.946214 0.199687 0.387370 Sr\n0.305744 0.063361 0.106975 Ca\n0.306102 0.060341 0.604347 Ca\n0.306216 0.564151 0.108431 Ca\n0.805159 0.062506 0.105205 Ca\n0.806164 0.563416 0.107098 Ca\n0.805331 0.562664 0.606091 Ca\n0.199441 0.436740 0.392279 Ca\n0.199427 0.935527 0.392379 Ca\n0.199649 0.938210 0.895693 Ca\n0.698119 0.437260 0.392803 Ca\n0.701124 0.438088 0.895566 Ca\n0.698276 0.935570 0.391998 Ca\n0.700215 0.936923 0.894030 Ca\n0.056279 0.293726 0.107490 Ca\n0.055894 0.793479 0.106965 Ca\n0.556648 0.293883 0.108087 Ca\n0.556425 0.793736 0.107174 Ca\n0.556531 0.794189 0.606258 Ca\n0.448929 0.206105 0.391720 Ca\n0.449087 0.706241 0.392654 Ca\n0.451098 0.707313 0.895323 Ca\n0.950152 0.206866 0.895285 Ca\n0.948594 0.705019 0.391717 Ca\n0.948860 0.707639 0.894387 Ca\n0.006081 0.000224 0.000448 Mn\n0.004661 0.997922 0.497840 Mn\n0.005768 0.501140 0.001875 Mn\n0.003174 0.500200 0.497363 Mn\n0.506831 0.000037 0.001583 Mn\n0.503806 0.998355 0.497748 Mn\n0.507617 0.501806 0.002290 Mn\n0.504933 0.500138 0.498007 Mn\n0.256047 0.250697 0.002472 Mn\n0.254530 0.247658 0.496965 Mn\n0.256289 0.752000 0.001656 Mn\n0.255179 0.749687 0.497589 Mn\n0.756695 0.250588 0.000843 Mn\n0.752864 0.249919 0.497851 Mn\n0.756208 0.750336 0.000327 Mn\n0.753309 0.747753 0.497314 Mn\n0.111442 0.094445 0.247417 Mn\n0.112092 0.095213 0.753266 Mn\n0.110057 0.596232 0.249794 Mn\n0.109171 0.600457 0.751153 Mn\n0.607508 0.095685 0.249175 Mn\n0.610929 0.094128 0.749516 Mn\n0.609348 0.596028 0.249475 Mn\n0.614987 0.601695 0.752973 Mn\n0.359168 0.403638 0.249980 Mn\n0.366126 0.404798 0.751955 Mn\n0.359065 0.903056 0.249896 Mn\n0.364043 0.903242 0.750477 Mn\n0.858583 0.405839 0.248731 Mn\n0.859819 0.406867 0.752608 Mn\n0.858763 0.899833 0.247441 Mn\n0.859410 0.900885 0.752142 Mn\n0.127238 0.116583 0.489252 O\n0.123266 0.119861 0.988992 O\n0.122395 0.620936 0.485552 O\n0.122547 0.625499 0.991630 O\n0.619850 0.118509 0.484763 O\n0.628013 0.119045 0.991365 O\n0.623345 0.619769 0.487584 O\n0.625459 0.621475 0.988945 O\n0.134376 0.379658 0.014516 O\n0.132671 0.377882 0.505373 O\n0.136060 0.881121 0.012472 O\n0.136085 0.879612 0.507218 O\n0.638246 0.382081 0.014002 O\n0.634793 0.382049 0.508235 O\n0.635653 0.879186 0.012310 O\n0.629982 0.874084 0.507439 O\n0.371533 0.114586 0.485768 O\n0.373445 0.116520 0.992403 O\n0.375012 0.619545 0.486678 O\n0.378386 0.623728 0.992375 O\n0.870649 0.115377 0.488130 O\n0.874556 0.117919 0.988195 O\n0.870520 0.616867 0.486464 O\n0.873478 0.618034 0.988412 O\n0.387208 0.384410 0.015726 O\n0.382857 0.378719 0.505111 O\n0.386129 0.882284 0.012299 O\n0.384939 0.880769 0.510202 O\n0.885629 0.382355 0.012654 O\n0.879306 0.384611 0.508298 O\n0.886092 0.882264 0.012393 O\n0.881630 0.876879 0.504645 O\n0.079845 0.093875 0.131036 O\n0.078647 0.082756 0.634770 O\n0.078301 0.594625 0.132466 O\n0.073542 0.586333 0.632746 O\n0.579128 0.093439 0.132912 O\n0.575503 0.085605 0.631009 O\n0.580167 0.595219 0.133271 O\n0.578168 0.591539 0.632819 O\n0.445571 0.406766 0.365541 O\n0.447847 0.412450 0.869434 O\n0.444367 0.904847 0.365440 O\n0.449166 0.908126 0.867855 O\n0.943919 0.413209 0.364238 O\n0.943968 0.405762 0.868103 O\n0.945346 0.907311 0.364215 O\n0.946546 0.904570 0.868944 O\n0.328767 0.289089 0.134570 O\n0.326390 0.291399 0.633350 O\n0.329139 0.790397 0.134381 O\n0.327033 0.795025 0.632245 O\n0.829921 0.289607 0.134071 O\n0.823367 0.297999 0.634515 O\n0.827479 0.786531 0.131754 O\n0.823759 0.791478 0.632707 O\n0.193821 0.208720 0.364483 O\n0.193748 0.206993 0.868778 O\n0.196709 0.711304 0.366809 O\n0.195481 0.710919 0.867633 O\n0.690076 0.210658 0.365226 O\n0.694955 0.210700 0.866961 O\n0.693951 0.709343 0.365594 O\n0.699080 0.715467 0.869653 O\n0.425143 0.071686 0.249329 O\n0.426740 0.065785 0.743303 O\n0.426577 0.572110 0.249817 O\n0.437170 0.573258 0.757431 O\n0.926738 0.061773 0.241317 O\n0.934258 0.070766 0.757468 O\n0.925087 0.572664 0.249116 O\n0.928209 0.574748 0.751549 O\n0.177071 0.425998 0.249642 O\n0.185620 0.439620 0.750591 O\n0.178027 0.925374 0.249432 O\n0.186516 0.934042 0.758611 O\n0.676509 0.425910 0.249458 O\n0.684610 0.435422 0.758200 O\n0.677429 0.927409 0.250068 O\n0.677183 0.925804 0.750773 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.119044160731038,
"density_atomic": 0.07598676149839012,
"volume": 1895.066945352722,
"volume_molar": 7.925249926762027,
"formula_full": "Sr8 Ca24 Mn32 O80",
"formula_reduced": "SrCa3Mn4O10",
"formula_anonymous": "AB3C4D10",
"energy": -1118.34737203,
"energy_per_atom": -7.766301194652779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1010.01137203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 127.7812452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.460000Z",
"spacegroup": 1
}
]
}