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{
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{
"id": "mp-1099704",
"created_at": "2022-09-04T14:48:05.722489Z",
"structure_string": "La28 Sm4 Mn28 Fe4 O80\n1.0\n-0.000779 0.002265 11.407891\n11.854325 0.002326 -0.000630\n-5.923710 15.759674 -5.700065\nLa Sm Mn Fe O\n28 4 28 4 80\ndirect\n0.296010 0.062468 0.110162 La\n0.298773 0.064526 0.611133 La\n0.298750 0.564976 0.611877 La\n0.798659 0.064940 0.611709 La\n0.802608 0.565477 0.109530 La\n0.798949 0.565047 0.612118 La\n0.187042 0.433726 0.387788 La\n0.183872 0.436572 0.891145 La\n0.186127 0.934495 0.386530 La\n0.188094 0.934600 0.888864 La\n0.686791 0.435256 0.387734 La\n0.686244 0.934685 0.387585 La\n0.686704 0.936895 0.891005 La\n0.047151 0.294248 0.111232 La\n0.048859 0.297646 0.612219 La\n0.048424 0.796613 0.611407 La\n0.548867 0.294670 0.110549 La\n0.548802 0.298537 0.613602 La\n0.550057 0.796849 0.111067 La\n0.548896 0.796320 0.611682 La\n0.436996 0.202754 0.387667 La\n0.440334 0.205748 0.888896 La\n0.435832 0.702047 0.386142 La\n0.438544 0.704108 0.889546 La\n0.935250 0.202129 0.386542 La\n0.934845 0.205067 0.889777 La\n0.935933 0.702895 0.387117 La\n0.934054 0.704062 0.890259 La\n0.292336 0.566320 0.109985 Sm\n0.797340 0.066262 0.109850 Sm\n0.689884 0.434469 0.891398 Sm\n0.046708 0.794104 0.110386 Sm\n0.001282 0.000044 0.499497 Mn\n0.001405 0.499860 0.499663 Mn\n0.501120 0.999747 0.499504 Mn\n0.503112 0.502084 0.001595 Mn\n0.501389 0.499906 0.499812 Mn\n0.252603 0.250851 0.001292 Mn\n0.250945 0.249475 0.499362 Mn\n0.251521 0.750052 0.001149 Mn\n0.251452 0.749643 0.499517 Mn\n0.752390 0.250134 0.000952 Mn\n0.751236 0.250201 0.500124 Mn\n0.750852 0.749709 0.499402 Mn\n0.103829 0.096155 0.247271 Mn\n0.108726 0.100589 0.751161 Mn\n0.109096 0.598764 0.248964 Mn\n0.107948 0.598964 0.751095 Mn\n0.608214 0.098274 0.248514 Mn\n0.608417 0.100551 0.750610 Mn\n0.604085 0.598593 0.246441 Mn\n0.608487 0.598866 0.752425 Mn\n0.357218 0.400998 0.247705 Mn\n0.359919 0.401326 0.751972 Mn\n0.354740 0.897467 0.247179 Mn\n0.358357 0.901697 0.750688 Mn\n0.856931 0.400162 0.248841 Mn\n0.856141 0.401253 0.751514 Mn\n0.858259 0.901067 0.247309 Mn\n0.857977 0.901468 0.751379 Mn\n0.003010 0.998594 0.001666 Fe\n0.002969 0.501408 0.001652 Fe\n0.504011 0.999936 0.000299 Fe\n0.754495 0.751793 0.000846 Fe\n0.109531 0.116304 0.472933 O\n0.110211 0.115272 0.976668 O\n0.109495 0.617112 0.473633 O\n0.110202 0.618921 0.979947 O\n0.609660 0.116195 0.472920 O\n0.609593 0.118899 0.975671 O\n0.609877 0.617490 0.474682 O\n0.615595 0.619494 0.974189 O\n0.135448 0.386075 0.026301 O\n0.136140 0.383213 0.525906 O\n0.132056 0.880114 0.028442 O\n0.135690 0.882750 0.524594 O\n0.636029 0.383423 0.023898 O\n0.635498 0.382923 0.525920 O\n0.639710 0.889249 0.025823 O\n0.636321 0.883492 0.525669 O\n0.359604 0.106650 0.473694 O\n0.363906 0.106504 0.975734 O\n0.360067 0.606986 0.474067 O\n0.359165 0.605477 0.973172 O\n0.860135 0.107597 0.474338 O\n0.861517 0.105964 0.977628 O\n0.860070 0.607371 0.474036 O\n0.859602 0.604590 0.974096 O\n0.384979 0.399488 0.030596 O\n0.385424 0.391585 0.524387 O\n0.387719 0.891541 0.025504 O\n0.386529 0.892456 0.526157 O\n0.885833 0.391013 0.021762 O\n0.885967 0.392817 0.525704 O\n0.888266 0.892979 0.029656 O\n0.885264 0.891632 0.524203 O\n0.104489 0.121859 0.140694 O\n0.104320 0.121411 0.641121 O\n0.106937 0.623087 0.140766 O\n0.104161 0.621311 0.641484 O\n0.612866 0.121166 0.141342 O\n0.604118 0.122389 0.640915 O\n0.612795 0.623570 0.140778 O\n0.604835 0.620127 0.642471 O\n0.462774 0.379411 0.357760 O\n0.474306 0.379899 0.859219 O\n0.460473 0.878141 0.357981 O\n0.461058 0.879400 0.859995 O\n0.962659 0.378308 0.358532 O\n0.962336 0.379533 0.860253 O\n0.962904 0.878490 0.357039 O\n0.962129 0.879238 0.860850 O\n0.356155 0.266568 0.140944 O\n0.355012 0.270288 0.641551 O\n0.358176 0.764929 0.140435 O\n0.354322 0.770064 0.641296 O\n0.853913 0.268014 0.140234 O\n0.853180 0.270628 0.641804 O\n0.861913 0.769761 0.140324 O\n0.854713 0.770367 0.641590 O\n0.211110 0.227343 0.356994 O\n0.216471 0.231577 0.860546 O\n0.214336 0.730315 0.358492 O\n0.212481 0.730597 0.860143 O\n0.712778 0.230266 0.358349 O\n0.713956 0.231964 0.859862 O\n0.709829 0.728624 0.357423 O\n0.711917 0.732373 0.860868 O\n0.422738 0.066427 0.249110 O\n0.422996 0.070056 0.750562 O\n0.415521 0.569204 0.243724 O\n0.421948 0.569351 0.750082 O\n0.915870 0.069852 0.244433 O\n0.923069 0.069819 0.750848 O\n0.924384 0.567892 0.249376 O\n0.921982 0.568802 0.750973 O\n0.172837 0.430457 0.249729 O\n0.173673 0.430954 0.751430 O\n0.166051 0.925171 0.244031 O\n0.172479 0.931639 0.750368 O\n0.671498 0.431734 0.249251 O\n0.672505 0.431392 0.756377 O\n0.673797 0.930514 0.249560 O\n0.672258 0.931994 0.750263 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.867988877316113,
"density_atomic": 0.06755692200792025,
"volume": 2131.5358325993257,
"volume_molar": 8.91417279090065,
"formula_full": "La28 Sm4 Mn28 Fe4 O80",
"formula_reduced": "La7SmMn7FeO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1261.3592584,
"energy_per_atom": -8.759439294444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1150.6712584,
"band_gap": 0.0013000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 155.6710409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.983000Z",
"spacegroup": 1
},
{
"id": "mp-1099889",
"created_at": "2022-09-04T14:48:08.293019Z",
"structure_string": "Sr28 Ca4 Ti28 Mn4 O80\n1.0\n0.000612 -0.000690 11.236240\n11.367582 -0.001485 0.000523\n-5.686579 15.773797 -5.619026\nSr Ca Ti Mn O\n28 4 28 4 80\ndirect\n0.304451 0.060056 0.606843 Sr\n0.306340 0.559654 0.608926 Sr\n0.802956 0.055747 0.607674 Sr\n0.810224 0.564338 0.120333 Sr\n0.804775 0.567469 0.609528 Sr\n0.190497 0.437475 0.381822 Sr\n0.196461 0.438484 0.890158 Sr\n0.192704 0.936687 0.382503 Sr\n0.201276 0.937312 0.895271 Sr\n0.692225 0.436560 0.382836 Sr\n0.693385 0.437868 0.891939 Sr\n0.690771 0.937356 0.380219 Sr\n0.698435 0.942359 0.894004 Sr\n0.061639 0.311698 0.121671 Sr\n0.056365 0.299284 0.610033 Sr\n0.055359 0.791640 0.604001 Sr\n0.562301 0.308272 0.120810 Sr\n0.551766 0.298838 0.610862 Sr\n0.560579 0.806462 0.118880 Sr\n0.551938 0.798329 0.606412 Sr\n0.444116 0.196019 0.384287 Sr\n0.447346 0.204142 0.894875 Sr\n0.440996 0.693918 0.379067 Sr\n0.448221 0.702668 0.892702 Sr\n0.938332 0.190628 0.381148 Sr\n0.945219 0.198611 0.894118 Sr\n0.939107 0.691696 0.378451 Sr\n0.944836 0.709133 0.890694 Sr\n0.313611 0.063997 0.111934 Ca\n0.320308 0.567490 0.113017 Ca\n0.804289 0.061663 0.113117 Ca\n0.063060 0.791871 0.109912 Ca\n0.007904 0.005341 0.007710 Ti\n0.998607 0.996756 0.494392 Ti\n0.005634 0.502274 0.004618 Ti\n0.000463 0.497532 0.499600 Ti\n0.504193 0.002401 0.002955 Ti\n0.499160 0.998194 0.496169 Ti\n0.503019 0.501133 0.000701 Ti\n0.501922 0.500736 0.500659 Ti\n0.255008 0.253388 0.007880 Ti\n0.251486 0.250099 0.500341 Ti\n0.251784 0.749250 0.001096 Ti\n0.250065 0.748630 0.497582 Ti\n0.754647 0.250186 0.004854 Ti\n0.748638 0.247640 0.497202 Ti\n0.756217 0.751460 0.002720 Ti\n0.749009 0.749700 0.496014 Ti\n0.113929 0.099281 0.246144 Ti\n0.105934 0.084883 0.750689 Ti\n0.120963 0.611598 0.248962 Ti\n0.612500 0.114081 0.248563 Ti\n0.601400 0.098264 0.750756 Ti\n0.619694 0.619712 0.248521 Ti\n0.375686 0.390192 0.249565 Ti\n0.365342 0.885580 0.245992 Ti\n0.866401 0.385540 0.250067 Ti\n0.855157 0.409518 0.751375 Ti\n0.864647 0.888053 0.247247 Ti\n0.855504 0.895524 0.750879 Ti\n0.114919 0.595130 0.750657 Mn\n0.608756 0.610570 0.751861 Mn\n0.360388 0.406076 0.750934 Mn\n0.361519 0.899016 0.750550 Mn\n0.122745 0.122165 0.492932 O\n0.124437 0.121273 0.991825 O\n0.119918 0.618984 0.487819 O\n0.121109 0.622235 0.992602 O\n0.623421 0.123745 0.497302 O\n0.624573 0.122522 0.996728 O\n0.621661 0.621236 0.491650 O\n0.626397 0.625401 0.997172 O\n0.132619 0.379818 0.009890 O\n0.127269 0.374240 0.502290 O\n0.135105 0.881486 0.014328 O\n0.128352 0.877472 0.505821 O\n0.633891 0.380420 0.012695 O\n0.630564 0.378720 0.509296 O\n0.638768 0.886818 0.016552 O\n0.627015 0.877373 0.504323 O\n0.370861 0.119913 0.490474 O\n0.373073 0.121420 0.995072 O\n0.369417 0.618282 0.486020 O\n0.372783 0.620221 0.994534 O\n0.872471 0.121112 0.494989 O\n0.875455 0.121489 0.998892 O\n0.871368 0.619674 0.490574 O\n0.875068 0.621620 0.992768 O\n0.379983 0.381100 0.011196 O\n0.376039 0.375614 0.499618 O\n0.382033 0.883331 0.014181 O\n0.376148 0.876486 0.502057 O\n0.881663 0.378282 0.008367 O\n0.877486 0.377898 0.506771 O\n0.890144 0.884651 0.018265 O\n0.878196 0.877679 0.503692 O\n0.083326 0.095651 0.133363 O\n0.080014 0.091838 0.643042 O\n0.066973 0.587385 0.129654 O\n0.070309 0.582632 0.626270 O\n0.561500 0.085312 0.129521 O\n0.565738 0.079728 0.633742 O\n0.560778 0.583518 0.127923 O\n0.561011 0.581869 0.623394 O\n0.441526 0.414815 0.367250 O\n0.448674 0.417363 0.876123 O\n0.434797 0.924579 0.367885 O\n0.442514 0.916589 0.874222 O\n0.934040 0.412373 0.369080 O\n0.937827 0.398274 0.858407 O\n0.938148 0.925291 0.369154 O\n0.936425 0.922420 0.870346 O\n0.313194 0.286648 0.130700 O\n0.323077 0.296170 0.624229 O\n0.313282 0.783824 0.128713 O\n0.320770 0.794247 0.626827 O\n0.817635 0.287209 0.132187 O\n0.829817 0.292221 0.644526 O\n0.822558 0.793211 0.131137 O\n0.819995 0.805479 0.632635 O\n0.184563 0.194139 0.364205 O\n0.189900 0.200285 0.857713 O\n0.182359 0.704497 0.368355 O\n0.192388 0.709202 0.874444 O\n0.678323 0.195538 0.371876 O\n0.686870 0.196790 0.868421 O\n0.680365 0.700760 0.369608 O\n0.695977 0.715061 0.879066 O\n0.457916 0.024322 0.241213 O\n0.437369 0.071417 0.751311 O\n0.474967 0.516350 0.241525 O\n0.429479 0.575651 0.751632 O\n0.959628 0.032912 0.240642 O\n0.943529 0.053656 0.751647 O\n0.986384 0.506149 0.247660 O\n0.929573 0.551614 0.750969 O\n0.233710 0.482010 0.250669 O\n0.178602 0.426487 0.750415 O\n0.204867 0.955804 0.241053 O\n0.174828 0.936769 0.750165 O\n0.738374 0.496601 0.248989 O\n0.696262 0.444116 0.751845 O\n0.726437 0.990211 0.249771 O\n0.690991 0.952870 0.750479 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.495118423487425,
"density_atomic": 0.07147712834042573,
"volume": 2014.630460728192,
"volume_molar": 8.425269592978351,
"formula_full": "Sr28 Ca4 Ti28 Mn4 O80",
"formula_reduced": "Sr7CaTi7MnO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1172.49426159,
"energy_per_atom": -8.142321261041666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1110.86226159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9610046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.846000Z",
"spacegroup": 1
},
{
"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",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sm-V",
"density": 6.219138166340873,
"density_atomic": 0.07173840035034036,
"volume": 2007.2931553639917,
"volume_molar": 8.39458467235174,
"formula_full": "La20 Sm12 V8 Cr24 O80",
"formula_reduced": "La5Sm3V2Cr6O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1266.68980321,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1150.15380321,
"band_gap": 0.0108000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 118.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.518000Z",
"spacegroup": 1
},
{
"id": "mp-1076090",
"created_at": "2022-09-04T14:48:08.234056Z",
"structure_string": "Ba4 Sr28 Fe32 O80\n1.0\n-0.002613 0.017978 11.248567\n11.582197 -0.007322 -0.002722\n-5.799755 15.781802 -5.597628\nBa Sr Fe O\n4 28 32 80\ndirect\n0.307863 0.063090 0.114060 Ba\n0.307865 0.562362 0.113636 Ba\n0.807423 0.063537 0.114050 Ba\n0.056407 0.801201 0.113298 Ba\n0.305803 0.064238 0.608799 Sr\n0.305631 0.563859 0.608560 Sr\n0.805685 0.063991 0.608439 Sr\n0.805717 0.561797 0.108395 Sr\n0.805652 0.563821 0.608371 Sr\n0.198128 0.437382 0.392321 Sr\n0.197545 0.435318 0.890449 Sr\n0.197896 0.936751 0.393382 Sr\n0.197421 0.935999 0.890183 Sr\n0.697267 0.436524 0.391588 Sr\n0.696319 0.434933 0.890229 Sr\n0.697501 0.936526 0.391872 Sr\n0.696119 0.936195 0.890381 Sr\n0.054591 0.296451 0.107388 Sr\n0.055804 0.294698 0.608815 Sr\n0.055597 0.794709 0.608533 Sr\n0.555138 0.295829 0.107559 Sr\n0.555898 0.294664 0.608900 Sr\n0.557065 0.794233 0.107916 Sr\n0.555899 0.794843 0.608856 Sr\n0.448217 0.206826 0.394547 Sr\n0.447709 0.205177 0.890246 Sr\n0.448952 0.706232 0.394287 Sr\n0.447316 0.704110 0.890075 Sr\n0.948653 0.207055 0.393774 Sr\n0.946113 0.204972 0.889870 Sr\n0.947976 0.705653 0.392743 Sr\n0.946226 0.703894 0.889993 Sr\n0.999354 0.997252 0.992193 Fe\n0.003770 0.999686 0.500111 Fe\n0.000258 0.497054 0.995580 Fe\n0.004107 0.500258 0.500250 Fe\n0.500550 0.997496 0.994733 Fe\n0.504396 0.999684 0.500137 Fe\n0.503268 0.498370 0.997092 Fe\n0.504281 0.499935 0.500359 Fe\n0.251743 0.247943 0.995790 Fe\n0.254084 0.250661 0.500184 Fe\n0.251669 0.747106 0.994019 Fe\n0.254173 0.750206 0.500549 Fe\n0.752917 0.250129 0.998139 Fe\n0.754303 0.250220 0.499893 Fe\n0.749760 0.746159 0.994582 Fe\n0.754420 0.750167 0.499868 Fe\n0.112351 0.094916 0.254642 Fe\n0.107362 0.089267 0.749287 Fe\n0.105782 0.587793 0.250912 Fe\n0.107330 0.588899 0.749136 Fe\n0.611952 0.091816 0.252751 Fe\n0.607488 0.089628 0.749568 Fe\n0.612820 0.590544 0.252333 Fe\n0.606947 0.588773 0.749086 Fe\n0.359573 0.410309 0.252426 Fe\n0.357502 0.410120 0.749494 Fe\n0.365060 0.911445 0.254437 Fe\n0.357213 0.910334 0.749251 Fe\n0.858017 0.412188 0.250542 Fe\n0.857204 0.410088 0.749298 Fe\n0.858052 0.907100 0.252482 Fe\n0.856872 0.910456 0.748875 Fe\n0.124443 0.122091 0.491807 O\n0.121176 0.121837 0.988727 O\n0.124494 0.622078 0.491678 O\n0.121615 0.619794 0.987291 O\n0.624673 0.122062 0.491842 O\n0.621256 0.122359 0.989126 O\n0.624559 0.621846 0.491737 O\n0.623266 0.620311 0.990250 O\n0.128043 0.373498 0.003607 O\n0.132937 0.378817 0.509432 O\n0.128400 0.874972 0.001185 O\n0.133367 0.878221 0.509421 O\n0.632352 0.378499 0.007527 O\n0.633340 0.378420 0.509297 O\n0.628024 0.873928 0.004498 O\n0.633766 0.878406 0.509735 O\n0.374482 0.119475 0.491974 O\n0.373111 0.118915 0.988590 O\n0.374397 0.619636 0.491832 O\n0.374366 0.619230 0.989316 O\n0.874474 0.119478 0.491779 O\n0.873487 0.119995 0.988727 O\n0.874474 0.619345 0.491689 O\n0.869920 0.616011 0.988267 O\n0.382843 0.376689 0.004279 O\n0.383744 0.381775 0.510401 O\n0.382078 0.876389 0.003800 O\n0.382938 0.880935 0.509681 O\n0.880934 0.379083 0.006023 O\n0.883514 0.381377 0.509594 O\n0.877905 0.877229 0.001524 O\n0.883438 0.881162 0.509845 O\n0.076650 0.097212 0.143527 O\n0.081575 0.096428 0.640392 O\n0.072835 0.586420 0.139270 O\n0.081578 0.596453 0.640336 O\n0.576335 0.098253 0.142524 O\n0.581617 0.096437 0.640529 O\n0.582770 0.595911 0.142188 O\n0.581632 0.596530 0.640383 O\n0.440654 0.401298 0.361009 O\n0.441367 0.404087 0.858660 O\n0.444622 0.900754 0.362493 O\n0.440588 0.904092 0.858534 O\n0.941465 0.403589 0.359358 O\n0.939602 0.403369 0.858376 O\n0.940712 0.901261 0.361671 O\n0.940081 0.904308 0.858137 O\n0.331639 0.305569 0.139648 O\n0.331411 0.294060 0.640459 O\n0.333733 0.805840 0.141416 O\n0.331432 0.793935 0.640327 O\n0.831119 0.303625 0.138914 O\n0.831485 0.294037 0.640328 O\n0.824392 0.795288 0.140792 O\n0.831496 0.793873 0.640302 O\n0.194018 0.211894 0.363042 O\n0.190676 0.204917 0.858354 O\n0.191173 0.705675 0.359246 O\n0.191395 0.704756 0.858129 O\n0.696284 0.208331 0.361581 O\n0.689897 0.205455 0.858650 O\n0.695667 0.707638 0.361312 O\n0.688989 0.704403 0.858494 O\n0.449421 0.059946 0.260953 O\n0.436706 0.058119 0.749264 O\n0.448413 0.558236 0.260009 O\n0.436472 0.557910 0.748974 O\n0.948313 0.054075 0.259383 O\n0.936692 0.058218 0.749139 O\n0.935497 0.561793 0.252054 O\n0.936802 0.558016 0.749173 O\n0.187764 0.440911 0.250808 O\n0.186818 0.441094 0.749567 O\n0.200402 0.953395 0.259138 O\n0.186701 0.941140 0.749250 O\n0.687532 0.440052 0.250394 O\n0.686696 0.441206 0.749459 O\n0.688420 0.942120 0.250532 O\n0.686671 0.941338 0.749527 O\n",
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"nelements": 4,
"elements": [
"Ba",
"Sr",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Sr",
"density": 4.900308684627221,
"density_atomic": 0.0700119975321882,
"volume": 2056.7903370246736,
"volume_molar": 8.601583974562795,
"formula_full": "Ba4 Sr28 Fe32 O80",
"formula_reduced": "BaSr7(Fe2O5)4",
"formula_anonymous": "AB7C8D20",
"energy": -1061.01569628,
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"energy_uncorrected": -933.86369628,
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"updated_at": "2021-11-28T01:38:29.155000Z",
"spacegroup": 1
},
{
"id": "mp-1196674",
"created_at": "2022-09-04T14:48:05.671063Z",
"structure_string": "Cs16 Er8 Si32 O80 F8\n1.0\n9.037261 0.000000 0.000000\n0.000000 12.133986 0.000000\n0.000000 0.000000 22.655088\nCs Er Si O F\n16 8 32 80 8\ndirect\n0.250000 0.557156 0.956134 Cs\n0.250000 0.942844 0.456134 Cs\n0.750000 0.442844 0.043866 Cs\n0.750000 0.057156 0.543866 Cs\n0.250000 0.952950 0.983968 Cs\n0.250000 0.547050 0.483968 Cs\n0.750000 0.047050 0.016032 Cs\n0.750000 0.452950 0.516032 Cs\n0.250000 0.821866 0.771745 Cs\n0.250000 0.678134 0.271745 Cs\n0.750000 0.178134 0.228255 Cs\n0.750000 0.321866 0.728255 Cs\n0.250000 0.377422 0.762741 Cs\n0.250000 0.122578 0.262741 Cs\n0.750000 0.622578 0.237259 Cs\n0.750000 0.877422 0.737259 Cs\n0.500107 0.096853 0.848972 Er\n0.999893 0.403147 0.348972 Er\n0.000107 0.903147 0.151028 Er\n0.499893 0.596853 0.651028 Er\n0.499893 0.903147 0.151028 Er\n0.000107 0.596853 0.651028 Er\n0.999893 0.096853 0.848972 Er\n0.500107 0.403147 0.348972 Er\n0.070341 0.304953 0.611774 Si\n0.429659 0.195047 0.111774 Si\n0.570341 0.695047 0.388226 Si\n0.929659 0.804953 0.888226 Si\n0.929659 0.695047 0.388226 Si\n0.570341 0.804953 0.888226 Si\n0.429659 0.304953 0.611774 Si\n0.070341 0.195047 0.111774 Si\n0.070431 0.089235 0.689910 Si\n0.429569 0.410765 0.189910 Si\n0.570431 0.910765 0.310090 Si\n0.929569 0.589235 0.810090 Si\n0.929569 0.910765 0.310090 Si\n0.570431 0.589235 0.810090 Si\n0.429569 0.089235 0.689910 Si\n0.070431 0.410765 0.189910 Si\n0.073137 0.249213 0.979184 Si\n0.426863 0.250787 0.479184 Si\n0.573137 0.750787 0.020816 Si\n0.926863 0.749213 0.520816 Si\n0.926863 0.750787 0.020816 Si\n0.573137 0.749213 0.520816 Si\n0.426863 0.249213 0.979184 Si\n0.073137 0.250787 0.479184 Si\n0.072102 0.875635 0.617535 Si\n0.427898 0.624365 0.117535 Si\n0.572102 0.124365 0.382465 Si\n0.927898 0.375635 0.882465 Si\n0.927898 0.124365 0.382465 Si\n0.572102 0.375635 0.882465 Si\n0.427898 0.875635 0.617535 Si\n0.072102 0.624365 0.117535 Si\n0.250000 0.318334 0.608542 O\n0.250000 0.181666 0.108542 O\n0.750000 0.681666 0.391458 O\n0.750000 0.818334 0.891458 O\n0.250000 0.077549 0.695336 O\n0.250000 0.422451 0.195336 O\n0.750000 0.922451 0.304664 O\n0.750000 0.577549 0.804664 O\n0.250000 0.276258 0.982386 O\n0.250000 0.223742 0.482386 O\n0.750000 0.723742 0.017614 O\n0.750000 0.776258 0.517614 O\n0.250000 0.886387 0.606264 O\n0.250000 0.613613 0.106264 O\n0.750000 0.113613 0.393736 O\n0.750000 0.386387 0.893736 O\n0.030911 0.211647 0.662498 O\n0.469089 0.288353 0.162498 O\n0.530911 0.788353 0.337502 O\n0.969089 0.711647 0.837502 O\n0.969089 0.788353 0.337502 O\n0.530911 0.711647 0.837502 O\n0.469089 0.211647 0.662498 O\n0.030911 0.288353 0.162498 O\n0.012029 0.252798 0.548199 O\n0.487971 0.247202 0.048199 O\n0.512029 0.747202 0.451801 O\n0.987971 0.752798 0.951801 O\n0.987971 0.747202 0.451801 O\n0.512029 0.752798 0.951801 O\n0.487971 0.252798 0.548199 O\n0.012029 0.247202 0.048199 O\n0.013406 0.998062 0.640144 O\n0.486594 0.501938 0.140144 O\n0.513406 0.001938 0.359856 O\n0.986594 0.498062 0.859856 O\n0.986594 0.001938 0.359856 O\n0.513406 0.498062 0.859856 O\n0.486594 0.998062 0.640144 O\n0.013406 0.501938 0.140144 O\n0.009445 0.918318 0.871638 O\n0.490555 0.581682 0.371638 O\n0.509445 0.081682 0.128362 O\n0.990555 0.418318 0.628362 O\n0.990555 0.081682 0.128362 O\n0.509445 0.418318 0.628362 O\n0.490555 0.918318 0.871638 O\n0.009445 0.581682 0.371638 O\n0.009412 0.572138 0.747876 O\n0.490588 0.927862 0.247876 O\n0.509412 0.427862 0.252124 O\n0.990588 0.072138 0.752124 O\n0.990588 0.427862 0.252124 O\n0.509412 0.072138 0.752124 O\n0.490588 0.572138 0.747876 O\n0.009412 0.927862 0.247876 O\n0.029520 0.139553 0.944360 O\n0.470480 0.360447 0.444360 O\n0.529520 0.860447 0.055640 O\n0.970480 0.639553 0.555640 O\n0.970480 0.860447 0.055640 O\n0.529520 0.639553 0.555640 O\n0.470480 0.139553 0.944360 O\n0.029520 0.360447 0.444360 O\n0.024383 0.779764 0.662044 O\n0.475617 0.720236 0.162044 O\n0.524383 0.220236 0.337956 O\n0.975617 0.279764 0.837956 O\n0.975617 0.220236 0.337956 O\n0.524383 0.279764 0.837956 O\n0.475617 0.779764 0.662044 O\n0.024383 0.720236 0.162044 O\n0.000876 0.861971 0.550245 O\n0.499124 0.638029 0.050245 O\n0.500876 0.138029 0.449755 O\n0.999124 0.361971 0.949755 O\n0.999124 0.138029 0.449755 O\n0.500876 0.361971 0.949755 O\n0.499124 0.861971 0.550245 O\n0.000876 0.638029 0.050245 O\n0.250000 0.586226 0.645147 F\n0.250000 0.913774 0.145147 F\n0.750000 0.413774 0.354853 F\n0.750000 0.086226 0.854853 F\n0.250000 0.101145 0.841821 F\n0.250000 0.398855 0.341821 F\n0.750000 0.898855 0.158179 F\n0.750000 0.601145 0.658179 F\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Cs",
"Er",
"Si",
"O",
"F"
],
"chemical_system": "Cs-Er-F-O-Si",
"density": 3.8735934717445986,
"density_atomic": 0.05796374324354213,
"volume": 2484.3116048417623,
"volume_molar": 10.389495955596242,
"formula_full": "Cs16 Er8 Si32 O80 F8",
"formula_reduced": "Cs2ErSi4O10F",
"formula_anonymous": "ABC2D4E10",
"energy": -1113.5791317,
"energy_per_atom": -7.733188414583334,
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"energy_uncorrected": -1054.9231317,
"band_gap": 4.809,
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"is_magnetic": false,
"total_magnetization": 0.0176265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.592000Z",
"spacegroup": 62
},
{
"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",
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"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,
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"updated_at": "2021-11-28T01:38:34.460000Z",
"spacegroup": 1
},
{
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{
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{
"id": "mp-1247684",
"created_at": "2022-09-04T14:48:20.926464Z",
"structure_string": "Ca32 Mn28 Cr4 O80\n1.0\n10.971480 -0.039200 -0.182301\n-0.049862 15.365215 0.016990\n-0.177816 0.017731 11.148563\nCa Mn Cr O\n32 28 4 80\ndirect\n0.000327 0.107180 0.513814 Ca\n0.999293 0.113042 0.009872 Ca\n0.007237 0.612391 0.507935 Ca\n0.003628 0.611312 0.009742 Ca\n0.543402 0.128876 0.481492 Ca\n0.546454 0.128062 0.984444 Ca\n0.542150 0.629014 0.480561 Ca\n0.542814 0.628878 0.980322 Ca\n0.517033 0.373710 0.992187 Ca\n0.515072 0.373011 0.489219 Ca\n0.519859 0.873794 0.986736 Ca\n0.519001 0.875603 0.487094 Ca\n0.960340 0.384950 0.006086 Ca\n0.959622 0.386353 0.508884 Ca\n0.958032 0.880931 0.008359 Ca\n0.959771 0.882191 0.503934 Ca\n0.232466 0.396302 0.270935 Ca\n0.234790 0.395605 0.767249 Ca\n0.233517 0.892579 0.270872 Ca\n0.234602 0.893728 0.771057 Ca\n0.749665 0.376794 0.254673 Ca\n0.751427 0.373893 0.756692 Ca\n0.753182 0.873654 0.256391 Ca\n0.752224 0.873686 0.755470 Ca\n0.225807 0.120261 0.245082 Ca\n0.222874 0.118235 0.740819 Ca\n0.226409 0.619713 0.245818 Ca\n0.226305 0.620334 0.748094 Ca\n0.780261 0.117454 0.254021 Ca\n0.780739 0.122128 0.753833 Ca\n0.781890 0.624788 0.252324 Ca\n0.782441 0.623691 0.754585 Ca\n0.995060 0.995231 0.758490 Mn\n0.993098 0.496726 0.257703 Mn\n0.994356 0.496737 0.755958 Mn\n0.502373 0.991195 0.234119 Mn\n0.504718 0.991151 0.735327 Mn\n0.504679 0.492218 0.236629 Mn\n0.504827 0.491343 0.735273 Mn\n0.243416 0.000921 0.518448 Mn\n0.244238 0.500115 0.021922 Mn\n0.246463 0.502505 0.521279 Mn\n0.745836 0.001890 0.998738 Mn\n0.745858 0.002359 0.499384 Mn\n0.743750 0.502360 0.998032 Mn\n0.743715 0.502930 0.498026 Mn\n0.270126 0.245082 0.455720 Mn\n0.274736 0.745043 0.960990 Mn\n0.275716 0.744309 0.460174 Mn\n0.757499 0.248267 0.004036 Mn\n0.756283 0.248876 0.503190 Mn\n0.756613 0.746709 0.001925 Mn\n0.756670 0.746798 0.502953 Mn\n0.995795 0.254137 0.763309 Mn\n0.996613 0.753121 0.262206 Mn\n0.996449 0.753379 0.761198 Mn\n0.512515 0.247092 0.249689 Mn\n0.504061 0.248091 0.754217 Mn\n0.510995 0.747065 0.247974 Mn\n0.510649 0.746979 0.747427 Mn\n0.996699 0.997833 0.255948 Cr\n0.239273 0.999186 0.021692 Cr\n0.269526 0.240882 0.952926 Cr\n0.992850 0.253038 0.270781 Cr\n0.591813 0.255748 0.093538 O\n0.572491 0.253891 0.596242 O\n0.586956 0.754880 0.090912 O\n0.585725 0.755874 0.591337 O\n0.397569 0.182685 0.349325 O\n0.391929 0.180530 0.861185 O\n0.399664 0.680666 0.348190 O\n0.400166 0.682943 0.848812 O\n0.925210 0.231821 0.412350 O\n0.908040 0.235790 0.919755 O\n0.906690 0.733130 0.419107 O\n0.908102 0.733082 0.919010 O\n0.160726 0.256258 0.293679 O\n0.171019 0.254301 0.809482 O\n0.164969 0.752447 0.309939 O\n0.164469 0.754172 0.809111 O\n0.663400 0.227098 0.353690 O\n0.657117 0.228000 0.854633 O\n0.659027 0.727564 0.354950 O\n0.659262 0.727450 0.853050 O\n0.868857 0.276171 0.153308 O\n0.860274 0.275009 0.648633 O\n0.855391 0.771723 0.150948 O\n0.856286 0.773060 0.650820 O\n0.346855 0.505419 0.168702 O\n0.347788 0.508434 0.669362 O\n0.345567 0.010403 0.167721 O\n0.347250 0.009725 0.664644 O\n0.847027 0.482034 0.140241 O\n0.846201 0.481171 0.640683 O\n0.849068 0.979844 0.144109 O\n0.854635 0.982244 0.648351 O\n0.150718 0.010679 0.367984 O\n0.150636 0.012598 0.866945 O\n0.154347 0.512947 0.374557 O\n0.155551 0.509024 0.873416 O\n0.627346 0.024010 0.345587 O\n0.631470 0.024295 0.850163 O\n0.632147 0.526435 0.346063 O\n0.631216 0.525279 0.845197 O\n0.885929 0.015637 0.395339 O\n0.887011 0.016687 0.895337 O\n0.885362 0.519597 0.394891 O\n0.887061 0.516790 0.893199 O\n0.097409 0.471472 0.124552 O\n0.098608 0.473073 0.623815 O\n0.101540 0.970566 0.114882 O\n0.097662 0.973292 0.623327 O\n0.590456 0.495886 0.085840 O\n0.589547 0.495228 0.585000 O\n0.592994 0.995647 0.086452 O\n0.595403 0.995633 0.588161 O\n0.993041 0.377688 0.306929 O\n0.997229 0.375449 0.799683 O\n0.996766 0.874124 0.298640 O\n0.994608 0.875872 0.801575 O\n0.479694 0.373388 0.283217 O\n0.469386 0.375096 0.789488 O\n0.474559 0.872874 0.282129 O\n0.474967 0.871845 0.780391 O\n-0.000021 0.127917 0.219477 O\n0.000219 0.128544 0.723429 O\n0.000775 0.627180 0.219976 O\n0.001295 0.627776 0.719673 O\n0.219638 0.138366 0.036086 O\n0.216840 0.133410 0.534838 O\n0.223689 0.631917 0.038534 O\n0.224476 0.633234 0.541555 O\n0.755049 0.125910 0.041501 O\n0.754452 0.125747 0.541668 O\n0.750462 0.624424 0.040489 O\n0.748816 0.625058 0.543862 O\n0.296862 0.376585 0.487141 O\n0.292876 0.363564 0.994368 O\n0.298863 0.878569 0.485016 O\n0.300910 0.878746 0.985300 O\n0.740096 0.377558 0.463831 O\n0.740422 0.376534 0.966084 O\n0.742533 0.874462 0.466529 O\n0.742409 0.873578 0.965263 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.8079673493078463,
"density_atomic": 0.07664089888524399,
"volume": 1878.8923681024958,
"volume_molar": 7.857607162224282,
"formula_full": "Ca32 Mn28 Cr4 O80",
"formula_reduced": "Ca8Mn7CrO20",
"formula_anonymous": "AB7C8D20",
"energy": -1121.01979586,
"energy_per_atom": -7.784859693472222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1011.35979586,
"band_gap": 0.2505999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 123.9999796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:26.488000Z",
"spacegroup": 1
},
{
"id": "mp-1076482",
"created_at": "2022-09-04T14:48:18.854997Z",
"structure_string": "Sr12 Ca20 Mn12 Fe20 O80\n1.0\n0.013830 -0.000755 11.021052\n11.249932 -0.000365 0.014249\n-5.632362 15.507000 -5.518707\nSr Ca Mn Fe O\n12 20 12 20 80\ndirect\n0.308411 0.560561 0.610137 Sr\n0.805932 0.058593 0.608093 Sr\n0.808323 0.560522 0.610184 Sr\n0.195555 0.434025 0.386715 Sr\n0.199406 0.442441 0.893186 Sr\n0.694964 0.936455 0.385984 Sr\n0.058604 0.298303 0.608580 Sr\n0.058522 0.801016 0.610200 Sr\n0.558280 0.299305 0.610517 Sr\n0.449064 0.201123 0.890909 Sr\n0.945011 0.197729 0.385412 Sr\n0.948733 0.201537 0.892197 Sr\n0.304043 0.065296 0.107515 Ca\n0.305673 0.060657 0.603786 Ca\n0.302376 0.566835 0.109208 Ca\n0.804380 0.063380 0.106365 Ca\n0.801890 0.566934 0.106776 Ca\n0.200941 0.932381 0.391818 Ca\n0.201503 0.938603 0.897228 Ca\n0.698004 0.434809 0.393170 Ca\n0.701001 0.439117 0.896435 Ca\n0.700652 0.937472 0.895025 Ca\n0.053720 0.288965 0.107488 Ca\n0.054937 0.790872 0.106233 Ca\n0.552849 0.289480 0.105928 Ca\n0.556831 0.792791 0.106347 Ca\n0.556761 0.795500 0.605562 Ca\n0.446945 0.207125 0.392261 Ca\n0.443737 0.706460 0.391521 Ca\n0.451133 0.708435 0.896237 Ca\n0.944956 0.709166 0.392302 Ca\n0.950358 0.709329 0.896981 Ca\n0.116340 0.094261 0.752723 Mn\n0.113602 0.602740 0.752971 Mn\n0.604317 0.095564 0.246982 Mn\n0.608194 0.094723 0.750185 Mn\n0.613704 0.604645 0.754020 Mn\n0.358900 0.401381 0.247396 Mn\n0.367318 0.404405 0.752676 Mn\n0.354385 0.903979 0.249085 Mn\n0.364775 0.901784 0.751304 Mn\n0.860262 0.409712 0.755094 Mn\n0.859375 0.895103 0.245384 Mn\n0.858249 0.899242 0.751109 Mn\n0.006946 0.000573 0.002510 Fe\n0.004737 0.998987 0.498003 Fe\n0.005794 0.502205 0.004047 Fe\n0.001447 0.498580 0.495635 Fe\n0.505926 0.000156 0.001680 Fe\n0.502092 0.998905 0.498229 Fe\n0.507291 0.502236 0.003581 Fe\n0.502896 0.500458 0.497434 Fe\n0.256204 0.252473 0.003287 Fe\n0.254015 0.247255 0.497016 Fe\n0.256667 0.752870 0.002727 Fe\n0.254008 0.750082 0.498708 Fe\n0.756477 0.252415 0.004196 Fe\n0.751603 0.249222 0.497623 Fe\n0.755740 0.750695 0.000477 Fe\n0.751271 0.746570 0.495268 Fe\n0.108832 0.083318 0.246460 Fe\n0.103456 0.590010 0.247290 Fe\n0.604738 0.587458 0.248018 Fe\n0.851005 0.411653 0.247827 Fe\n0.126812 0.117284 0.489226 O\n0.127490 0.119751 0.992452 O\n0.119293 0.623494 0.486657 O\n0.123668 0.626582 0.993104 O\n0.619566 0.122383 0.488903 O\n0.628463 0.121768 0.994796 O\n0.620718 0.618817 0.484295 O\n0.624771 0.620401 0.988477 O\n0.137134 0.383664 0.018100 O\n0.130946 0.375972 0.504710 O\n0.136359 0.881101 0.013178 O\n0.133258 0.877338 0.502554 O\n0.638603 0.383432 0.018409 O\n0.629397 0.377355 0.502286 O\n0.635404 0.879092 0.012507 O\n0.626395 0.871348 0.503697 O\n0.370632 0.115023 0.486905 O\n0.373962 0.117890 0.992201 O\n0.376590 0.624279 0.489147 O\n0.379725 0.625172 0.995764 O\n0.874703 0.120141 0.493250 O\n0.874352 0.117668 0.993519 O\n0.869639 0.615960 0.483836 O\n0.874250 0.619133 0.990439 O\n0.387744 0.386904 0.017441 O\n0.382688 0.377796 0.505199 O\n0.385421 0.883075 0.011996 O\n0.382767 0.880983 0.509575 O\n0.885623 0.386024 0.017277 O\n0.877153 0.379011 0.501735 O\n0.888126 0.883669 0.014729 O\n0.882469 0.875612 0.504057 O\n0.096326 0.102853 0.140983 O\n0.083077 0.080246 0.635202 O\n0.086706 0.608075 0.141002 O\n0.070159 0.585802 0.634034 O\n0.577456 0.095989 0.135632 O\n0.577844 0.084783 0.634362 O\n0.591806 0.607672 0.142467 O\n0.574756 0.591343 0.635073 O\n0.437646 0.407236 0.361423 O\n0.446256 0.411019 0.868407 O\n0.435798 0.905540 0.362328 O\n0.452679 0.909356 0.866467 O\n0.939897 0.402460 0.356723 O\n0.942821 0.410695 0.868323 O\n0.940511 0.909816 0.362014 O\n0.944102 0.906336 0.866619 O\n0.335169 0.289760 0.136682 O\n0.328272 0.294473 0.635072 O\n0.330600 0.793931 0.137412 O\n0.324172 0.796459 0.634312 O\n0.837619 0.285769 0.142630 O\n0.823084 0.306554 0.636879 O\n0.830288 0.786049 0.133425 O\n0.820221 0.797828 0.632971 O\n0.196642 0.200500 0.357090 O\n0.191642 0.207693 0.867640 O\n0.197053 0.707903 0.356784 O\n0.199998 0.711156 0.867635 O\n0.687601 0.201386 0.361952 O\n0.688658 0.209721 0.866404 O\n0.697354 0.704649 0.356632 O\n0.700498 0.715869 0.867510 O\n0.429021 0.067624 0.249559 O\n0.428002 0.064495 0.743012 O\n0.430041 0.565350 0.248775 O\n0.440803 0.574158 0.758731 O\n0.933633 0.054518 0.239709 O\n0.939108 0.057248 0.750221 O\n0.924831 0.570233 0.248535 O\n0.939908 0.573861 0.760251 O\n0.172659 0.430427 0.240686 O\n0.191419 0.442363 0.751159 O\n0.174510 0.922889 0.247776 O\n0.192813 0.933327 0.760124 O\n0.672087 0.426754 0.247541 O\n0.686467 0.439279 0.759288 O\n0.681965 0.933447 0.241004 O\n0.679836 0.928105 0.751878 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240014801698223,
"density_atomic": 0.07489936450977965,
"volume": 1922.5797300482816,
"volume_molar": 8.040309553245523,
"formula_full": "Sr12 Ca20 Mn12 Fe20 O80",
"formula_reduced": "Sr3Ca5Mn3(FeO4)5",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1084.92569275,
"energy_per_atom": -7.534206199652778,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -964.82969275,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 147.7697567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.986000Z",
"spacegroup": 1
},
{
"id": "mp-1247665",
"created_at": "2022-09-04T14:48:22.262510Z",
"structure_string": "Sr12 Ca20 Mn32 O80\n1.0\n11.206355 -0.027349 -0.110679\n-0.035626 15.571196 -0.048932\n-0.108614 -0.032129 11.194855\nSr Ca Mn O\n12 20 32 80\ndirect\n0.004632 0.115358 0.499645 Sr\n0.002909 0.116033 0.001002 Sr\n0.004060 0.618177 0.501353 Sr\n0.511694 0.375468 0.994787 Sr\n0.513130 0.375792 0.495026 Sr\n0.511801 0.875217 0.992640 Sr\n0.234512 0.386097 0.259563 Sr\n0.235722 0.385707 0.757927 Sr\n0.235223 0.883263 0.264112 Sr\n0.233844 0.117685 0.251983 Sr\n0.232353 0.119111 0.753113 Sr\n0.230714 0.621267 0.247207 Sr\n0.001594 0.610982 0.004509 Ca\n0.544377 0.129497 0.484446 Ca\n0.545451 0.129306 0.984590 Ca\n0.544037 0.629650 0.487476 Ca\n0.546365 0.629625 0.985564 Ca\n0.513666 0.873326 0.496997 Ca\n0.957179 0.384231 0.001349 Ca\n0.958365 0.385256 0.499511 Ca\n0.958516 0.883899 0.001721 Ca\n0.957518 0.883559 0.499395 Ca\n0.222286 0.889741 0.766431 Ca\n0.764502 0.375677 0.257408 Ca\n0.761822 0.375795 0.755764 Ca\n0.763075 0.876582 0.256420 Ca\n0.754143 0.873742 0.754067 Ca\n0.231387 0.619211 0.748134 Ca\n0.779119 0.120576 0.251381 Ca\n0.778670 0.120594 0.753919 Ca\n0.778165 0.620246 0.251060 Ca\n0.781702 0.619886 0.755885 Ca\n0.994277 0.995141 0.251514 Mn\n0.991776 0.994126 0.751283 Mn\n0.993333 0.497032 0.250067 Mn\n0.995642 0.496587 0.753050 Mn\n0.511348 0.990030 0.235787 Mn\n0.506076 0.988585 0.734343 Mn\n0.507552 0.494068 0.233374 Mn\n0.508173 0.495800 0.737775 Mn\n0.244315 0.997156 0.016784 Mn\n0.246781 0.995680 0.522320 Mn\n0.240176 0.501885 0.013991 Mn\n0.244227 0.501549 0.521789 Mn\n0.746869 0.001921 0.997201 Mn\n0.743348 0.001301 0.497640 Mn\n0.747135 0.503032 0.998525 Mn\n0.746140 0.503965 0.499054 Mn\n0.265534 0.246518 0.970225 Mn\n0.267281 0.245956 0.470914 Mn\n0.264969 0.743297 0.956268 Mn\n0.268043 0.745428 0.474367 Mn\n0.755316 0.248066 0.003138 Mn\n0.755206 0.247440 0.504121 Mn\n0.759834 0.747228 0.002188 Mn\n0.753007 0.748741 0.505151 Mn\n0.990554 0.252336 0.261455 Mn\n0.989785 0.252560 0.760904 Mn\n0.988644 0.751736 0.260384 Mn\n0.994330 0.751242 0.761356 Mn\n0.519270 0.251511 0.255871 Mn\n0.518451 0.251418 0.755335 Mn\n0.520150 0.750473 0.259771 Mn\n0.516180 0.746150 0.752409 Mn\n0.593431 0.250832 0.102536 O\n0.593128 0.250364 0.601750 O\n0.588547 0.752312 0.105090 O\n0.590508 0.755522 0.595759 O\n0.404647 0.204269 0.361923 O\n0.404358 0.204652 0.863001 O\n0.403645 0.701990 0.361790 O\n0.402388 0.689124 0.856827 O\n0.893913 0.239605 0.408297 O\n0.894346 0.239917 0.907809 O\n0.891180 0.740287 0.407885 O\n0.907252 0.734018 0.915666 O\n0.146156 0.248306 0.334466 O\n0.144598 0.248842 0.834411 O\n0.141820 0.746392 0.340431 O\n0.161831 0.751354 0.802612 O\n0.656976 0.224977 0.357465 O\n0.656898 0.224948 0.857969 O\n0.655338 0.721180 0.355320 O\n0.660167 0.726503 0.857986 O\n0.860794 0.273144 0.143706 O\n0.860602 0.273467 0.644029 O\n0.857524 0.774529 0.146260 O\n0.859603 0.773197 0.645264 O\n0.359865 0.512364 0.146847 O\n0.355299 0.512475 0.662460 O\n0.361903 0.002495 0.154233 O\n0.350507 0.000698 0.667962 O\n0.850012 0.481281 0.137571 O\n0.855733 0.483031 0.644726 O\n0.852826 0.981888 0.135929 O\n0.848641 0.979837 0.637398 O\n0.153386 0.003528 0.376324 O\n0.148225 0.004590 0.873063 O\n0.154264 0.507976 0.373154 O\n0.148943 0.510131 0.864320 O\n0.627548 0.028431 0.349091 O\n0.623845 0.025243 0.849983 O\n0.621925 0.524736 0.354824 O\n0.629482 0.525618 0.855078 O\n0.880294 0.010414 0.386341 O\n0.880213 0.011989 0.885553 O\n0.881231 0.513083 0.385488 O\n0.886678 0.515066 0.891667 O\n0.096236 0.477523 0.116886 O\n0.096313 0.474984 0.619005 O\n0.100617 0.975502 0.121237 O\n0.098285 0.971626 0.621400 O\n0.604936 0.501054 0.094239 O\n0.603824 0.501635 0.596199 O\n0.603793 0.999948 0.093655 O\n0.594151 0.996450 0.586732 O\n0.993186 0.375307 0.288886 O\n0.992315 0.376424 0.791800 O\n0.993507 0.874044 0.289299 O\n0.995521 0.873021 0.793652 O\n0.475051 0.373336 0.269899 O\n0.479655 0.373413 0.769253 O\n0.483116 0.874091 0.287886 O\n0.484065 0.870448 0.774287 O\n0.997552 0.126981 0.227787 O\n0.996525 0.126895 0.725865 O\n0.994827 0.627943 0.218543 O\n0.998849 0.626371 0.726428 O\n0.235714 0.128084 0.031107 O\n0.238740 0.127406 0.533124 O\n0.214708 0.631971 0.028286 O\n0.231245 0.630277 0.541257 O\n0.755689 0.125308 0.037738 O\n0.752795 0.124260 0.540857 O\n0.755096 0.626375 0.040305 O\n0.753875 0.627770 0.542068 O\n0.286469 0.374967 0.499941 O\n0.283468 0.375539 0.993609 O\n0.297998 0.873545 0.493544 O\n0.283658 0.872310 0.985065 O\n0.741879 0.375377 0.468754 O\n0.741395 0.376165 0.965580 O\n0.735547 0.875429 0.465512 O\n0.743625 0.874561 0.964800 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.158026440178511,
"density_atomic": 0.07372345704515895,
"volume": 1953.2453546202191,
"volume_molar": 8.168554489124359,
"formula_full": "Sr12 Ca20 Mn32 O80",
"formula_reduced": "Sr3Ca5Mn8O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1110.1757420600002,
"energy_per_atom": -7.709553764305557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1001.83974206,
"band_gap": 0.0242,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 128.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:37.892000Z",
"spacegroup": 1
},
{
"id": "mp-683953",
"created_at": "2022-09-04T14:47:05.634418Z",
"structure_string": "Si48 O96\n1.0\n-8.324448 8.324448 8.324448\n8.324448 -8.324448 8.324448\n8.324448 8.324448 -8.324448\nSi O\n48 96\ndirect\n0.628534 0.391202 0.540327 Si\n0.149125 0.540327 0.411794 Si\n0.762669 0.871466 0.411794 Si\n0.891202 0.128534 0.040327 Si\n0.411794 0.762669 0.871466 Si\n0.911794 0.371466 0.262669 Si\n0.459673 0.588206 0.850875 Si\n0.088206 0.959673 0.350875 Si\n0.108798 0.737331 0.149125 Si\n0.588206 0.850875 0.459673 Si\n0.088206 0.628534 0.737331 Si\n0.959673 0.108798 0.871466 Si\n0.350875 0.762669 0.391202 Si\n0.371466 0.608798 0.459673 Si\n0.237331 0.128534 0.588206 Si\n0.871466 0.959673 0.108798 Si\n0.608798 0.459673 0.371466 Si\n0.108798 0.871466 0.959673 Si\n0.762669 0.391202 0.350875 Si\n0.149125 0.108798 0.737331 Si\n0.850875 0.891202 0.262669 Si\n0.850875 0.459673 0.588206 Si\n0.128534 0.588206 0.237331 Si\n0.262669 0.850875 0.891202 Si\n0.237331 0.608798 0.649125 Si\n0.628534 0.737331 0.088206 Si\n0.540327 0.411794 0.149125 Si\n0.040327 0.649125 0.911794 Si\n0.737331 0.088206 0.628534 Si\n0.371466 0.262669 0.911794 Si\n0.411794 0.149125 0.540327 Si\n0.737331 0.149125 0.108798 Si\n0.891202 0.262669 0.850875 Si\n0.128534 0.040327 0.891202 Si\n0.350875 0.088206 0.959673 Si\n0.391202 0.540327 0.628534 Si\n0.649125 0.237331 0.608798 Si\n0.871466 0.411794 0.762669 Si\n0.391202 0.350875 0.762669 Si\n0.911794 0.040327 0.649125 Si\n0.588206 0.237331 0.128534 Si\n0.040327 0.891202 0.128534 Si\n0.540327 0.628534 0.391202 Si\n0.959673 0.350875 0.088206 Si\n0.459673 0.371466 0.608798 Si\n0.649125 0.911794 0.040327 Si\n0.608798 0.649125 0.237331 Si\n0.262669 0.911794 0.371466 Si\n0.512221 0.154467 0.500953 O\n0.716067 0.866554 0.209492 O\n0.150486 0.866554 0.157062 O\n0.487779 0.845533 0.499047 O\n0.133446 0.790508 0.283932 O\n0.866554 0.209492 0.716067 O\n0.842938 0.493425 0.709492 O\n0.999047 0.345533 0.987779 O\n0.012221 0.511268 0.357754 O\n0.709492 0.842938 0.493425 O\n0.346486 0.500953 0.488732 O\n0.633446 0.783933 0.290508 O\n0.654467 0.142246 0.653514 O\n0.366554 0.216067 0.709492 O\n0.633446 0.349514 0.342938 O\n0.000953 0.846486 0.988732 O\n0.133446 0.842938 0.849514 O\n0.154467 0.153514 0.642246 O\n0.849514 0.133446 0.842938 O\n0.345533 0.987779 0.999047 O\n0.511268 0.653514 0.499047 O\n0.653514 0.499047 0.511268 O\n0.642246 0.154467 0.153514 O\n0.988732 0.487779 0.142246 O\n0.342938 0.633446 0.349514 O\n0.846486 0.988732 0.000953 O\n0.511268 0.357754 0.012221 O\n0.654467 0.012221 0.000953 O\n0.500953 0.488732 0.346486 O\n0.783932 0.993425 0.150486 O\n0.650486 0.657062 0.366554 O\n0.790508 0.006575 0.657062 O\n0.142246 0.988732 0.487779 O\n0.153514 0.011268 0.999047 O\n0.999047 0.153514 0.011268 O\n0.006575 0.849514 0.216067 O\n0.283932 0.650486 0.493425 O\n0.993425 0.150486 0.783933 O\n0.357754 0.012221 0.511268 O\n0.342938 0.209492 0.993425 O\n0.349514 0.342938 0.633446 O\n0.642246 0.987779 0.488732 O\n0.845533 0.846486 0.357754 O\n0.209492 0.993425 0.342938 O\n0.349514 0.506575 0.716067 O\n0.506575 0.290508 0.157062 O\n0.290508 0.157062 0.506575 O\n0.153514 0.642246 0.154467 O\n0.142246 0.653514 0.654467 O\n0.216067 0.709492 0.366554 O\n0.000953 0.654467 0.012221 O\n0.783932 0.290508 0.633446 O\n0.357754 0.845533 0.846486 O\n0.006575 0.657062 0.790508 O\n0.657062 0.790508 0.006575 O\n0.987779 0.488732 0.642246 O\n0.650486 0.493425 0.283932 O\n0.657062 0.366554 0.650486 O\n0.499047 0.487779 0.845533 O\n0.283932 0.133446 0.790508 O\n0.011268 0.512221 0.857754 O\n0.512221 0.857754 0.011268 O\n0.849514 0.216067 0.006575 O\n0.157062 0.506575 0.290508 O\n0.842938 0.849514 0.133446 O\n0.493425 0.283932 0.650486 O\n0.987779 0.999047 0.345533 O\n0.290508 0.633446 0.783932 O\n0.499047 0.511268 0.653514 O\n0.488732 0.642246 0.987779 O\n0.157062 0.150486 0.866554 O\n0.345533 0.857754 0.346486 O\n0.857754 0.346486 0.345533 O\n0.346486 0.345533 0.857754 O\n0.011268 0.999047 0.153514 O\n0.790508 0.283932 0.133446 O\n0.216067 0.006575 0.849514 O\n0.866554 0.157062 0.150486 O\n0.488732 0.346486 0.500953 O\n0.012221 0.000953 0.654467 O\n0.846486 0.357754 0.845533 O\n0.366554 0.650486 0.657062 O\n0.709492 0.366554 0.216067 O\n0.506575 0.716067 0.349514 O\n0.857754 0.011268 0.512221 O\n0.653514 0.654467 0.142246 O\n0.493425 0.709492 0.842938 O\n0.988732 0.000953 0.846486 O\n0.487779 0.142246 0.988732 O\n0.716067 0.349514 0.506575 O\n0.150486 0.783932 0.993425 O\n0.993425 0.342938 0.209492 O\n0.209492 0.716067 0.866554 O\n0.154467 0.500953 0.512221 O\n0.500953 0.512221 0.154467 O\n0.845533 0.499047 0.487779 O\n",
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"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.075510883727411,
"density_atomic": 0.06240741106264626,
"volume": 2307.418262479257,
"volume_molar": 9.64972053391994,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1079.72390185,
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"updated_at": "2021-11-28T01:37:51.198000Z",
"spacegroup": 230
}
]
}