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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=119",
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"results": [
{
"id": "mp-1247701",
"created_at": "2022-09-04T14:43:56.928041Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O80\n1.0\n11.015245 -0.041137 -0.135507\n-0.052257 15.478677 -0.007979\n-0.131475 -0.000433 11.136750\nSr Ca Mn Cr O\n4 28 24 8 80\ndirect\n0.002661 0.114611 0.504166 Sr\n0.511933 0.376068 0.992923 Sr\n0.237112 0.388516 0.260163 Sr\n0.229464 0.121136 0.245766 Sr\n-0.000024 0.109317 0.006304 Ca\n0.006885 0.613079 0.505340 Ca\n0.004346 0.613230 0.007738 Ca\n0.544872 0.128150 0.486603 Ca\n0.547338 0.127465 0.986095 Ca\n0.541585 0.630344 0.482852 Ca\n0.542481 0.629408 0.983740 Ca\n0.515874 0.373316 0.495315 Ca\n0.518027 0.873580 0.991246 Ca\n0.519045 0.873321 0.491081 Ca\n0.960517 0.386541 0.003755 Ca\n0.956760 0.386611 0.503226 Ca\n0.958708 0.880629 0.001847 Ca\n0.957877 0.881447 0.500971 Ca\n0.227377 0.395645 0.759763 Ca\n0.227803 0.889887 0.272633 Ca\n0.227341 0.889876 0.770188 Ca\n0.755344 0.379528 0.254053 Ca\n0.750584 0.375506 0.751720 Ca\n0.755272 0.872472 0.256161 Ca\n0.753034 0.872829 0.753753 Ca\n0.226296 0.117118 0.747420 Ca\n0.229266 0.620330 0.245914 Ca\n0.227434 0.621352 0.747088 Ca\n0.776508 0.118009 0.252166 Ca\n0.781661 0.117868 0.754549 Ca\n0.782150 0.624338 0.253250 Ca\n0.781714 0.623786 0.753755 Ca\n0.994642 0.498354 0.254077 Mn\n0.992732 0.497798 0.752855 Mn\n0.506066 0.987785 0.236979 Mn\n0.505037 0.989269 0.739910 Mn\n0.508608 0.496076 0.238029 Mn\n0.502796 0.493359 0.734726 Mn\n0.243306 0.504461 0.017296 Mn\n0.245545 0.502894 0.520767 Mn\n0.747036 0.000496 0.998966 Mn\n0.744348 0.001128 0.499473 Mn\n0.747275 0.504429 0.996932 Mn\n0.742700 0.504096 0.497473 Mn\n0.272295 0.744782 0.962254 Mn\n0.274133 0.744075 0.462992 Mn\n0.758491 0.248314 0.002605 Mn\n0.752517 0.249043 0.503439 Mn\n0.756892 0.746592 0.001695 Mn\n0.756275 0.746190 0.502565 Mn\n0.995644 0.752067 0.259612 Mn\n0.994681 0.752108 0.759078 Mn\n0.513154 0.252797 0.256858 Mn\n0.511847 0.248409 0.752968 Mn\n0.512940 0.747170 0.250455 Mn\n0.512676 0.747207 0.751481 Mn\n0.995553 0.996842 0.252683 Cr\n0.996986 0.996534 0.754603 Cr\n0.240321 0.996337 0.017744 Cr\n0.242174 0.995804 0.523988 Cr\n0.267187 0.242594 0.948246 Cr\n0.269812 0.243894 0.467831 Cr\n0.984048 0.253345 0.267006 Cr\n0.991271 0.253528 0.767535 Cr\n0.588024 0.250722 0.099532 O\n0.591358 0.255179 0.596443 O\n0.587119 0.755820 0.092779 O\n0.586368 0.755430 0.593878 O\n0.396198 0.197694 0.369479 O\n0.396248 0.186175 0.860805 O\n0.399708 0.683451 0.350086 O\n0.399679 0.684523 0.852210 O\n0.901879 0.239097 0.412530 O\n0.920100 0.234862 0.919386 O\n0.904833 0.732942 0.416617 O\n0.905308 0.732698 0.916297 O\n0.152237 0.250338 0.341074 O\n0.169434 0.254604 0.805775 O\n0.161420 0.750059 0.314615 O\n0.160696 0.750732 0.813009 O\n0.657834 0.225126 0.357963 O\n0.661833 0.227689 0.856354 O\n0.659277 0.726441 0.355880 O\n0.659348 0.725648 0.855720 O\n0.857701 0.278100 0.145976 O\n0.862232 0.276095 0.645838 O\n0.856367 0.772143 0.148700 O\n0.855778 0.772390 0.648715 O\n0.358386 0.511183 0.155221 O\n0.346956 0.509040 0.667538 O\n0.352319 0.005399 0.162531 O\n0.347155 0.005193 0.673672 O\n0.851040 0.484209 0.138677 O\n0.844010 0.481985 0.638877 O\n0.848877 0.977872 0.140732 O\n0.848778 0.979828 0.641764 O\n0.147849 0.007958 0.369015 O\n0.148476 0.009518 0.865323 O\n0.159489 0.512062 0.371496 O\n0.156883 0.512016 0.869453 O\n0.627493 0.025779 0.352613 O\n0.632316 0.025353 0.852246 O\n0.632500 0.530094 0.348147 O\n0.626071 0.525926 0.847768 O\n0.879421 0.011745 0.389318 O\n0.885552 0.014254 0.894527 O\n0.886644 0.518509 0.392920 O\n0.886966 0.520397 0.890957 O\n0.097771 0.476640 0.119463 O\n0.095971 0.473001 0.618913 O\n0.101247 0.972931 0.111886 O\n0.102178 0.968265 0.614417 O\n0.601822 0.499363 0.093421 O\n0.589306 0.496696 0.584802 O\n0.597906 0.993874 0.089318 O\n0.594301 0.995029 0.589664 O\n0.995094 0.378642 0.296695 O\n0.998780 0.378475 0.799587 O\n-0.000607 0.873430 0.293551 O\n0.997143 0.873193 0.796103 O\n0.477623 0.378997 0.288737 O\n0.472387 0.374165 0.775658 O\n0.479626 0.870972 0.284374 O\n0.483064 0.871044 0.784482 O\n0.995607 0.128233 0.218967 O\n0.001918 0.127275 0.725683 O\n0.000770 0.627474 0.218888 O\n0.000027 0.627383 0.715637 O\n0.220888 0.137810 0.026814 O\n0.235709 0.133324 0.541147 O\n0.221082 0.633577 0.039428 O\n0.224739 0.632391 0.540669 O\n0.755881 0.122453 0.039513 O\n0.753200 0.124302 0.541143 O\n0.751340 0.626625 0.041639 O\n0.748244 0.625635 0.543572 O\n0.294237 0.366544 0.505081 O\n0.279701 0.363216 0.997411 O\n0.299977 0.876478 0.485688 O\n0.297430 0.877154 0.982365 O\n0.736403 0.379090 0.463827 O\n0.744241 0.379649 0.962405 O\n0.740110 0.873058 0.466110 O\n0.741447 0.873713 0.963307 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 3.924612144844654,
"density_atomic": 0.07584808057022317,
"volume": 1898.5318931924594,
"volume_molar": 7.939740484829358,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O80",
"formula_reduced": "SrCa7Mn6Cr2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1121.39886484,
"energy_per_atom": -7.787492116944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1010.41486484,
"band_gap": 0.3769999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 119.9999158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.770000Z",
"spacegroup": 1
},
{
"id": "mp-1076449",
"created_at": "2022-09-04T14:42:28.186195Z",
"structure_string": "Sr4 Ca28 Mn28 Fe4 O80\n1.0\n-0.010196 0.009284 10.906237\n11.136304 0.006036 -0.010406\n-5.554566 15.361377 -5.434996\nSr Ca Mn Fe O\n4 28 28 4 80\ndirect\n0.307714 0.561267 0.610005 Sr\n0.057673 0.299015 0.610906 Sr\n0.559689 0.299419 0.611280 Sr\n0.447353 0.199934 0.888469 Sr\n0.305886 0.063875 0.108679 Ca\n0.304696 0.059243 0.604391 Ca\n0.306321 0.564523 0.108738 Ca\n0.805532 0.062563 0.107554 Ca\n0.805086 0.061218 0.606448 Ca\n0.807296 0.563927 0.108906 Ca\n0.807257 0.563456 0.606522 Ca\n0.197793 0.436435 0.391755 Ca\n0.198195 0.437987 0.894468 Ca\n0.198752 0.935815 0.391239 Ca\n0.197401 0.937192 0.892808 Ca\n0.699552 0.436573 0.392515 Ca\n0.700112 0.438177 0.894981 Ca\n0.698965 0.936291 0.392103 Ca\n0.699737 0.936973 0.893278 Ca\n0.057048 0.294163 0.108361 Ca\n0.056256 0.793475 0.108040 Ca\n0.055838 0.795786 0.606874 Ca\n0.557465 0.295521 0.109363 Ca\n0.556141 0.794119 0.108408 Ca\n0.556431 0.795758 0.606674 Ca\n0.448843 0.204874 0.391770 Ca\n0.448929 0.706097 0.392373 Ca\n0.449156 0.707186 0.894355 Ca\n0.948254 0.205419 0.391711 Ca\n0.949823 0.205996 0.891640 Ca\n0.948936 0.705447 0.392059 Ca\n0.948044 0.706041 0.892788 Ca\n0.004865 0.998648 0.498808 Mn\n0.003771 0.500188 0.497837 Mn\n0.505811 0.998473 0.498555 Mn\n0.506364 0.501243 0.001392 Mn\n0.505034 0.499537 0.497664 Mn\n0.255745 0.251078 0.000969 Mn\n0.253674 0.247180 0.496876 Mn\n0.255829 0.750742 0.000497 Mn\n0.254747 0.750070 0.497920 Mn\n0.756988 0.250478 0.000698 Mn\n0.754499 0.248843 0.498289 Mn\n0.755544 0.749954 0.499250 Mn\n0.110335 0.096018 0.249240 Mn\n0.107727 0.093198 0.749132 Mn\n0.112118 0.596516 0.250157 Mn\n0.109474 0.601474 0.752082 Mn\n0.610991 0.097152 0.250408 Mn\n0.614182 0.092593 0.748849 Mn\n0.611399 0.596709 0.250924 Mn\n0.616446 0.602104 0.752381 Mn\n0.359928 0.405011 0.250611 Mn\n0.363404 0.405288 0.752688 Mn\n0.360801 0.903034 0.249912 Mn\n0.360476 0.901427 0.748267 Mn\n0.859626 0.403915 0.249437 Mn\n0.864415 0.402872 0.751433 Mn\n0.860854 0.902951 0.250705 Mn\n0.860698 0.901232 0.749286 Mn\n0.005712 0.000223 0.000014 Fe\n0.006539 0.499869 0.000516 Fe\n0.505718 0.000779 0.001698 Fe\n0.755995 0.750208 0.001333 Fe\n0.122485 0.116903 0.485161 O\n0.124535 0.122460 0.988310 O\n0.120973 0.621544 0.485524 O\n0.125451 0.622682 0.987227 O\n0.622287 0.117493 0.484540 O\n0.629232 0.121064 0.990629 O\n0.623429 0.620958 0.487611 O\n0.622516 0.618996 0.989508 O\n0.139054 0.378675 0.014286 O\n0.130463 0.376163 0.504649 O\n0.136897 0.879985 0.012894 O\n0.134789 0.878968 0.510505 O\n0.640263 0.379970 0.014979 O\n0.636097 0.380603 0.508482 O\n0.634184 0.879134 0.013213 O\n0.635919 0.878240 0.511516 O\n0.371440 0.114542 0.486048 O\n0.370822 0.119001 0.991095 O\n0.373392 0.619164 0.486169 O\n0.372161 0.621196 0.988142 O\n0.871666 0.114870 0.485750 O\n0.873707 0.118838 0.987294 O\n0.872742 0.618397 0.486826 O\n0.872458 0.615908 0.986830 O\n0.385882 0.385490 0.014975 O\n0.382442 0.378701 0.504925 O\n0.384238 0.881311 0.013513 O\n0.385801 0.881505 0.511197 O\n0.885818 0.379597 0.013226 O\n0.880881 0.383299 0.508856 O\n0.886390 0.883572 0.013408 O\n0.885243 0.881278 0.512182 O\n0.081180 0.095106 0.134068 O\n0.076780 0.083460 0.630163 O\n0.081268 0.595140 0.131731 O\n0.073591 0.591007 0.632073 O\n0.579977 0.096121 0.133856 O\n0.580687 0.084928 0.629875 O\n0.578746 0.594966 0.133184 O\n0.577352 0.590018 0.632919 O\n0.446555 0.407650 0.366203 O\n0.449170 0.411984 0.869410 O\n0.446217 0.905292 0.367160 O\n0.446254 0.909757 0.866781 O\n0.943762 0.406716 0.365253 O\n0.953186 0.403386 0.868881 O\n0.944790 0.906247 0.367586 O\n0.947562 0.905878 0.866326 O\n0.329316 0.290551 0.135620 O\n0.322464 0.292785 0.632803 O\n0.328555 0.788473 0.131728 O\n0.325754 0.793575 0.630128 O\n0.829777 0.288927 0.132686 O\n0.821463 0.287294 0.630143 O\n0.830831 0.788368 0.135176 O\n0.827047 0.788805 0.631144 O\n0.194372 0.207655 0.364745 O\n0.191450 0.210893 0.865922 O\n0.197091 0.713398 0.369162 O\n0.197128 0.715701 0.869849 O\n0.696280 0.210724 0.367751 O\n0.695592 0.211979 0.867933 O\n0.697033 0.712414 0.369317 O\n0.697802 0.713761 0.866970 O\n0.425429 0.073263 0.250211 O\n0.425228 0.064514 0.741916 O\n0.425014 0.573475 0.250506 O\n0.436101 0.575497 0.757135 O\n0.926534 0.073755 0.249800 O\n0.922240 0.073032 0.749012 O\n0.924566 0.572233 0.250331 O\n0.925750 0.575827 0.749874 O\n0.176582 0.423205 0.250186 O\n0.184207 0.436699 0.757793 O\n0.173850 0.926835 0.249650 O\n0.175429 0.924429 0.750700 O\n0.674638 0.424719 0.250313 O\n0.683502 0.439076 0.758904 O\n0.677107 0.925839 0.250054 O\n0.677251 0.921359 0.750308 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.015817269708174,
"density_atomic": 0.07714373247659494,
"volume": 1866.6454859918654,
"volume_molar": 7.8063901844872365,
"formula_full": "Sr4 Ca28 Mn28 Fe4 O80",
"formula_reduced": "SrCa7Mn7FeO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1113.79136864,
"energy_per_atom": -7.734662282222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1003.10336864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 131.6798554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.538000Z",
"spacegroup": 1
},
{
"id": "mp-1099653",
"created_at": "2022-09-04T14:39:36.037773Z",
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{
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{
"id": "mp-1099903",
"created_at": "2022-09-04T14:46:28.789221Z",
"structure_string": "K20 Na12 Ta24 Nb8 O80\n1.0\n-0.014175 -0.016057 11.431894\n11.470636 -0.025113 -0.013850\n-5.762660 15.836514 -5.730667\nK Na Ta Nb O\n20 12 24 8 80\ndirect\n0.307692 0.062870 0.120554 K\n0.308519 0.562123 0.121968 K\n0.809027 0.057551 0.119982 K\n0.808307 0.556707 0.120837 K\n0.814489 0.573001 0.625411 K\n0.188592 0.942571 0.380733 K\n0.191175 0.927048 0.877550 K\n0.691987 0.440159 0.381216 K\n0.682919 0.424969 0.879133 K\n0.687860 0.937653 0.378685 K\n0.691129 0.921561 0.877092 K\n0.057933 0.310422 0.121232 K\n0.058312 0.811166 0.120626 K\n0.558231 0.309570 0.121203 K\n0.559381 0.808844 0.122422 K\n0.438826 0.191903 0.380069 K\n0.439753 0.692794 0.379824 K\n0.442555 0.704279 0.890141 K\n0.941201 0.688844 0.381425 K\n0.937169 0.694986 0.875186 K\n0.297776 0.073308 0.606090 Na\n0.302981 0.567891 0.603216 Na\n0.799273 0.067810 0.603656 Na\n0.192132 0.433500 0.384059 Na\n0.194217 0.434346 0.895718 Na\n0.046216 0.284377 0.604971 Na\n0.060674 0.796722 0.613557 Na\n0.554124 0.294219 0.607157 Na\n0.560049 0.791944 0.613430 Na\n0.441376 0.206414 0.895383 Na\n0.944274 0.199762 0.384262 Na\n0.943744 0.209042 0.896874 Na\n0.996574 0.998791 0.996273 Ta\n0.001463 0.000531 0.502550 Ta\n0.997287 0.498291 0.998057 Ta\n0.004936 0.503109 0.505296 Ta\n0.498255 0.998765 0.997460 Ta\n0.501872 0.003057 0.504770 Ta\n0.496276 0.498768 0.998140 Ta\n0.502310 0.500904 0.502522 Ta\n0.246506 0.246752 0.997124 Ta\n0.251504 0.255017 0.503628 Ta\n0.246314 0.747267 0.997381 Ta\n0.254294 0.752440 0.503343 Ta\n0.747064 0.245979 0.998974 Ta\n0.753305 0.251554 0.501175 Ta\n0.748282 0.745109 0.998935 Ta\n0.753499 0.754844 0.505216 Ta\n0.115189 0.123452 0.251280 Ta\n0.119720 0.616826 0.251422 Ta\n0.629839 0.114658 0.250247 Ta\n0.629848 0.610603 0.251567 Ta\n0.369686 0.387171 0.251065 Ta\n0.368749 0.892212 0.250887 Ta\n0.880680 0.376710 0.253112 Ta\n0.876371 0.881199 0.251323 Ta\n0.090056 0.083293 0.747641 Nb\n0.145058 0.564806 0.749533 Nb\n0.589826 0.079767 0.748138 Nb\n0.589240 0.578185 0.746577 Nb\n0.344565 0.424978 0.748099 Nb\n0.383145 0.927756 0.747125 Nb\n0.864482 0.391289 0.748228 Nb\n0.885279 0.934391 0.748660 Nb\n0.124286 0.127382 0.502004 O\n0.118409 0.123895 0.995798 O\n0.129716 0.625556 0.501740 O\n0.120460 0.619454 0.993002 O\n0.625580 0.125532 0.501628 O\n0.618566 0.123036 0.995317 O\n0.626328 0.628369 0.503415 O\n0.621948 0.622626 0.999001 O\n0.122331 0.372598 0.997862 O\n0.129111 0.379464 0.507335 O\n0.123706 0.873067 0.998308 O\n0.132541 0.882019 0.513882 O\n0.618208 0.370827 0.997424 O\n0.629609 0.377320 0.507671 O\n0.625458 0.874971 0.001162 O\n0.628846 0.882059 0.509966 O\n0.374677 0.128504 0.502402 O\n0.370396 0.122456 0.993425 O\n0.374612 0.623133 0.498338 O\n0.369348 0.620862 0.997966 O\n0.874692 0.123149 0.494329 O\n0.869455 0.121405 0.994052 O\n0.880633 0.627986 0.503309 O\n0.871926 0.620157 0.996318 O\n0.368369 0.370634 0.993957 O\n0.376735 0.379871 0.506615 O\n0.375285 0.876290 0.001701 O\n0.379312 0.880453 0.508315 O\n0.872333 0.370577 0.999780 O\n0.883123 0.378142 0.508493 O\n0.873645 0.870880 0.997917 O\n0.876716 0.880469 0.505794 O\n0.060616 0.070975 0.127199 O\n0.056569 0.080248 0.630925 O\n0.063683 0.569701 0.128100 O\n0.083510 0.578413 0.635243 O\n0.563203 0.070806 0.126641 O\n0.560293 0.083151 0.632984 O\n0.560125 0.565424 0.126543 O\n0.561841 0.569008 0.629823 O\n0.436830 0.428312 0.374306 O\n0.429562 0.438173 0.867246 O\n0.435322 0.933588 0.375362 O\n0.437713 0.929984 0.865799 O\n0.940466 0.427330 0.376757 O\n0.931728 0.421059 0.870782 O\n0.940667 0.925018 0.375354 O\n0.936837 0.934114 0.867279 O\n0.309930 0.308643 0.125873 O\n0.315382 0.309850 0.632445 O\n0.309333 0.809626 0.127282 O\n0.332602 0.801184 0.633770 O\n0.811132 0.303516 0.126965 O\n0.822856 0.293804 0.626963 O\n0.813746 0.804700 0.127683 O\n0.826327 0.814141 0.631363 O\n0.184904 0.200493 0.375984 O\n0.176387 0.182949 0.866684 O\n0.186257 0.698578 0.376483 O\n0.194039 0.685184 0.867587 O\n0.687069 0.196814 0.373537 O\n0.676448 0.180382 0.866761 O\n0.686483 0.693634 0.374880 O\n0.675809 0.673037 0.868023 O\n0.500358 0.000471 0.250871 O\n0.414050 0.099433 0.747707 O\n0.499063 0.497418 0.250517 O\n0.414988 0.579739 0.738358 O\n0.995558 0.006843 0.254096 O\n0.915967 0.106909 0.748906 O\n0.998030 0.500276 0.252572 O\n0.975620 0.517735 0.749583 O\n0.242596 0.495830 0.255035 O\n0.169096 0.391132 0.748772 O\n0.244167 0.003586 0.252407 O\n0.205548 0.954759 0.739076 O\n0.753412 0.498647 0.251545 O\n0.700457 0.442115 0.738754 O\n0.753868 0.001928 0.252482 O\n0.701832 0.951374 0.739058 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 5.943992533592285,
"density_atomic": 0.06943295617428367,
"volume": 2073.9430946674024,
"volume_molar": 8.673317530775767,
"formula_full": "K20 Na12 Ta24 Nb8 O80",
"formula_reduced": "K5Na3Ta6Nb2O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1180.30405695,
"energy_per_atom": -8.196555951041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1125.34405695,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3744006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.604000Z",
"spacegroup": 1
},
{
"id": "mp-765297",
"created_at": "2022-09-04T14:45:41.997486Z",
"structure_string": "Mn32 As16 H16 O80\n1.0\n13.830990 0.000000 0.000000\n0.000000 10.387185 0.000000\n0.000000 4.208352 12.280619\nMn As H O\n32 16 16 80\ndirect\n0.675420 0.027816 0.110044 Mn\n0.179759 0.041748 0.078495 Mn\n0.824580 0.027816 0.610044 Mn\n0.320241 0.041748 0.578495 Mn\n0.479484 0.193437 0.311605 Mn\n0.993618 0.216789 0.300956 Mn\n0.750526 0.287318 0.197471 Mn\n0.266530 0.299969 0.186555 Mn\n0.020516 0.193437 0.811605 Mn\n0.506382 0.216789 0.800956 Mn\n0.569631 0.526697 0.100640 Mn\n0.749474 0.287318 0.697471 Mn\n0.233470 0.299969 0.686555 Mn\n0.073498 0.548093 0.086537 Mn\n0.573498 0.451907 0.413463 Mn\n0.069631 0.473303 0.399360 Mn\n0.930369 0.526697 0.600640 Mn\n0.426502 0.548093 0.586537 Mn\n0.926502 0.451907 0.913463 Mn\n0.766530 0.700031 0.313445 Mn\n0.250526 0.712682 0.302529 Mn\n0.430369 0.473303 0.899360 Mn\n0.493618 0.783211 0.199044 Mn\n0.979484 0.806563 0.188395 Mn\n0.733470 0.700031 0.813445 Mn\n0.249474 0.712682 0.802529 Mn\n0.006382 0.783211 0.699044 Mn\n0.520516 0.806563 0.688395 Mn\n0.679759 0.958252 0.421505 Mn\n0.175420 0.972184 0.389956 Mn\n0.820241 0.958252 0.921505 Mn\n0.324580 0.972184 0.889956 Mn\n0.422425 0.113858 0.073979 As\n0.928291 0.120519 0.074802 As\n0.077575 0.113858 0.573979 As\n0.571709 0.120519 0.574802 As\n0.822155 0.379963 0.423606 As\n0.324297 0.383456 0.424938 As\n0.824297 0.616544 0.075062 As\n0.322155 0.620037 0.076394 As\n0.677845 0.379963 0.923606 As\n0.175703 0.383456 0.924938 As\n0.675703 0.616544 0.575062 As\n0.177845 0.620037 0.576394 As\n0.428291 0.879481 0.425198 As\n0.922425 0.886142 0.426021 As\n0.071709 0.879481 0.925198 As\n0.577575 0.886142 0.926021 As\n0.787585 0.034045 0.261111 H\n0.581232 0.268262 0.140750 H\n0.712415 0.034045 0.761111 H\n0.158570 0.227867 0.354123 H\n0.918768 0.268262 0.640750 H\n0.341430 0.227867 0.854123 H\n0.962099 0.466663 0.242368 H\n0.462099 0.533337 0.257632 H\n0.537901 0.466663 0.742368 H\n0.037901 0.533337 0.757632 H\n0.658570 0.772133 0.145877 H\n0.081232 0.731738 0.359250 H\n0.841430 0.772133 0.645877 H\n0.287585 0.965955 0.238889 H\n0.418768 0.731738 0.859250 H\n0.212415 0.965955 0.738889 H\n0.836783 0.009741 0.068890 O\n0.331027 0.022194 0.040372 O\n0.517835 0.005085 0.122980 O\n0.028391 0.016355 0.116682 O\n0.721055 0.066938 0.258288 O\n0.384716 0.167302 0.181267 O\n0.663217 0.009741 0.568890 O\n0.168973 0.022194 0.540372 O\n0.982165 0.005085 0.622980 O\n0.471609 0.016355 0.616682 O\n0.704274 0.251887 0.042804 O\n0.903400 0.203745 0.166325 O\n0.206474 0.254554 0.042874 O\n0.156908 0.192258 0.293041 O\n0.778945 0.066938 0.758288 O\n0.584480 0.306877 0.200005 O\n0.552399 0.238220 0.447264 O\n0.045383 0.248459 0.461418 O\n0.847967 0.309563 0.323318 O\n0.115284 0.167302 0.681267 O\n0.358572 0.320924 0.322008 O\n0.795726 0.251887 0.542804 O\n0.596600 0.203745 0.666325 O\n0.293526 0.254554 0.542874 O\n0.343092 0.192258 0.793041 O\n0.029538 0.437220 0.247094 O\n0.413971 0.516452 0.057935 O\n0.919931 0.528524 0.046551 O\n0.728092 0.508486 0.120133 O\n0.224306 0.511089 0.119909 O\n0.915520 0.306877 0.700005 O\n0.947601 0.238220 0.947264 O\n0.454617 0.248459 0.961418 O\n0.724306 0.488911 0.380091 O\n0.652033 0.309563 0.823318 O\n0.228092 0.491514 0.379867 O\n0.141428 0.320924 0.822008 O\n0.419931 0.471476 0.453449 O\n0.913971 0.483548 0.442065 O\n0.529538 0.562780 0.252906 O\n0.470462 0.437220 0.747094 O\n0.086029 0.516452 0.557935 O\n0.580069 0.528524 0.546551 O\n0.858572 0.679076 0.177992 O\n0.771908 0.508486 0.620133 O\n0.347967 0.690437 0.176682 O\n0.275694 0.511089 0.619909 O\n0.545383 0.751541 0.038582 O\n0.052399 0.761780 0.052736 O\n0.084480 0.693123 0.299995 O\n0.775694 0.488911 0.880091 O\n0.271908 0.491514 0.879867 O\n0.080069 0.471476 0.953449 O\n0.586029 0.483548 0.942065 O\n0.970462 0.562780 0.752906 O\n0.656908 0.807742 0.206959 O\n0.706474 0.745446 0.457126 O\n0.403400 0.796255 0.333675 O\n0.204274 0.748113 0.457196 O\n0.641428 0.679076 0.677992 O\n0.884716 0.832698 0.318733 O\n0.152033 0.690437 0.676682 O\n0.954617 0.751541 0.538582 O\n0.447601 0.761780 0.552736 O\n0.415520 0.693123 0.799995 O\n0.221055 0.933062 0.241712 O\n0.843092 0.807742 0.706959 O\n0.793526 0.745446 0.957126 O\n0.096600 0.796255 0.833675 O\n0.295726 0.748113 0.957196 O\n0.528391 0.983645 0.383318 O\n0.017835 0.994915 0.377020 O\n0.831027 0.977806 0.459628 O\n0.336783 0.990259 0.431110 O\n0.615284 0.832698 0.818733 O\n0.278945 0.933062 0.741712 O\n0.971609 0.983645 0.883318 O\n0.482165 0.994915 0.877020 O\n0.668973 0.977806 0.959628 O\n0.163217 0.990259 0.931110 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Mn",
"As",
"H",
"O"
],
"chemical_system": "As-H-Mn-O",
"density": 4.002736137459675,
"density_atomic": 0.0816189682093287,
"volume": 1764.2957655465855,
"volume_molar": 7.378359334995483,
"formula_full": "Mn32 As16 H16 O80",
"formula_reduced": "Mn2AsHO5",
"formula_anonymous": "ABC2D5",
"energy": -1086.1699127000002,
"energy_per_atom": -7.542846615972223,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -977.8339127,
"band_gap": 1.654,
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"total_magnetization": 160.0501112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.991000Z",
"spacegroup": 14
},
{
"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,
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"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-1099694",
"created_at": "2022-09-04T14:45:06.342521Z",
"structure_string": "Sr16 Ca16 Co32 O80\n1.0\n-0.000576 -0.003189 10.763524\n11.159664 0.002646 -0.000617\n-5.575993 15.512117 -5.385378\nSr Ca Co O\n16 16 32 80\ndirect\n0.307855 0.559571 0.610507 Sr\n0.806511 0.061402 0.609909 Sr\n0.808382 0.561506 0.611223 Sr\n0.195455 0.436692 0.386332 Sr\n0.197246 0.438847 0.890997 Sr\n0.694156 0.438813 0.385253 Sr\n0.695957 0.933083 0.385362 Sr\n0.699610 0.936792 0.890514 Sr\n0.061362 0.297498 0.610854 Sr\n0.057578 0.799831 0.610358 Sr\n0.557678 0.301126 0.611798 Sr\n0.555136 0.797587 0.609723 Sr\n0.443741 0.199378 0.385825 Sr\n0.444511 0.199376 0.888396 Sr\n0.948190 0.198887 0.385951 Sr\n0.948746 0.202197 0.890400 Sr\n0.305040 0.069644 0.109205 Ca\n0.303029 0.062066 0.604399 Ca\n0.302599 0.565324 0.111338 Ca\n0.807476 0.066681 0.109140 Ca\n0.804308 0.567345 0.111830 Ca\n0.196793 0.932417 0.390737 Ca\n0.200256 0.937113 0.894445 Ca\n0.693063 0.437495 0.893514 Ca\n0.056947 0.293350 0.110139 Ca\n0.053358 0.795886 0.110244 Ca\n0.549844 0.291539 0.108568 Ca\n0.553167 0.790273 0.107610 Ca\n0.444939 0.705958 0.391017 Ca\n0.446996 0.704777 0.892567 Ca\n0.946611 0.706978 0.390919 Ca\n0.946072 0.710898 0.894036 Ca\n0.010574 0.003054 0.005648 Co\n0.004858 -0.001461 0.498611 Co\n0.006018 0.503871 0.003583 Co\n0.001997 0.500476 0.496561 Co\n0.506620 0.001690 0.005730 Co\n0.502233 -0.001303 0.498910 Co\n0.507785 0.502804 0.006378 Co\n0.501926 0.499152 0.496553 Co\n0.257247 0.253171 0.005558 Co\n0.253082 0.246603 0.497123 Co\n0.256889 0.752566 0.004071 Co\n0.252289 0.748731 0.497529 Co\n0.757123 0.254301 0.005701 Co\n0.752440 0.249036 0.496313 Co\n0.757403 0.750319 0.004181 Co\n0.752464 0.748237 0.497266 Co\n0.109230 0.088086 0.247892 Co\n0.115746 0.092123 0.751837 Co\n0.106544 0.597250 0.247760 Co\n0.112166 0.600660 0.753020 Co\n0.605628 0.087313 0.244491 Co\n0.607025 0.097035 0.749182 Co\n0.606181 0.591761 0.246333 Co\n0.611746 0.594277 0.753152 Co\n0.357079 0.409666 0.248069 Co\n0.363865 0.407030 0.751334 Co\n0.353986 0.899764 0.246471 Co\n0.359375 0.903469 0.750924 Co\n0.858310 0.409132 0.247837 Co\n0.861229 0.413703 0.756502 Co\n0.859625 0.901099 0.245329 Co\n0.864511 0.904227 0.751607 Co\n0.126099 0.115348 0.489013 O\n0.129516 0.125384 0.993674 O\n0.121327 0.624751 0.487841 O\n0.117331 0.624239 0.993195 O\n0.629236 0.128361 0.492345 O\n0.624260 0.117062 0.996146 O\n0.620337 0.623031 0.488145 O\n0.621714 0.618229 0.985339 O\n0.140042 0.382943 0.021586 O\n0.129530 0.377922 0.505283 O\n0.134279 0.887648 0.012891 O\n0.131550 0.878861 0.504678 O\n0.632011 0.386078 0.014767 O\n0.630639 0.379396 0.505364 O\n0.641149 0.870950 0.013855 O\n0.625995 0.875928 0.502806 O\n0.371865 0.111992 0.489370 O\n0.369554 0.117589 0.990732 O\n0.372835 0.620044 0.487422 O\n0.381668 0.615542 0.993444 O\n0.877419 0.118886 0.492040 O\n0.883032 0.118677 0.997510 O\n0.874205 0.619421 0.488377 O\n0.868312 0.626579 0.989621 O\n0.385484 0.381766 0.018043 O\n0.381167 0.376600 0.505141 O\n0.392739 0.884437 0.012900 O\n0.377128 0.879659 0.506724 O\n0.885712 0.393691 0.013938 O\n0.875173 0.371966 0.503383 O\n0.890096 0.884817 0.018801 O\n0.881092 0.877585 0.503968 O\n0.097427 0.105837 0.144496 O\n0.092816 0.090251 0.642867 O\n0.084738 0.607449 0.141174 O\n0.075102 0.589231 0.641146 O\n0.587453 0.101536 0.140027 O\n0.579631 0.092689 0.639624 O\n0.588123 0.605060 0.140711 O\n0.577177 0.586240 0.641384 O\n0.433975 0.408516 0.357282 O\n0.446099 0.400219 0.858110 O\n0.433809 0.898615 0.354494 O\n0.445103 0.897534 0.859129 O\n0.935600 0.411638 0.357583 O\n0.944456 0.408188 0.864355 O\n0.940370 0.899200 0.353299 O\n0.947619 0.900574 0.860452 O\n0.346586 0.288833 0.147123 O\n0.330326 0.295500 0.641492 O\n0.334657 0.786056 0.139205 O\n0.327106 0.795200 0.641782 O\n0.845065 0.291381 0.144714 O\n0.833365 0.306126 0.646527 O\n0.840133 0.782011 0.140486 O\n0.830004 0.797939 0.641782 O\n0.185899 0.196763 0.356961 O\n0.189778 0.208141 0.858259 O\n0.191407 0.705064 0.356408 O\n0.200503 0.711915 0.861615 O\n0.685585 0.195833 0.354585 O\n0.685357 0.209437 0.858091 O\n0.693447 0.695888 0.354639 O\n0.702908 0.708381 0.857564 O\n0.425386 0.055384 0.240511 O\n0.425972 0.058484 0.742844 O\n0.426705 0.569661 0.248487 O\n0.435969 0.570093 0.758166 O\n0.926779 0.058250 0.240169 O\n0.938184 0.059964 0.750282 O\n0.927372 0.570456 0.249006 O\n0.937132 0.573859 0.760376 O\n0.175433 0.435301 0.241096 O\n0.188375 0.444414 0.752031 O\n0.174791 0.927828 0.247977 O\n0.185893 0.935619 0.759434 O\n0.674302 0.430199 0.239016 O\n0.683570 0.438003 0.759399 O\n0.677643 0.928208 0.239396 O\n0.688574 0.943478 0.751531 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-Sr",
"density": 4.642297394238979,
"density_atomic": 0.07728469131672702,
"volume": 1863.2409283988889,
"volume_molar": 7.792152180979993,
"formula_full": "Sr16 Ca16 Co32 O80",
"formula_reduced": "SrCaCo2O5",
"formula_anonymous": "ABC2D5",
"energy": -990.87467471,
"energy_per_atom": -6.881074129930556,
"energy_above_hull": null,
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"energy_uncorrected": -883.49867471,
"band_gap": 0.0,
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"total_magnetization": 108.0000006,
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"updated_at": "2021-11-28T01:36:47.371000Z",
"spacegroup": 1
},
{
"id": "mp-629082",
"created_at": "2022-09-04T14:48:14.046557Z",
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"elements": [
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"updated_at": "2021-11-28T01:38:40.531000Z",
"spacegroup": 159
},
{
"id": "mp-1076296",
"created_at": "2022-09-04T14:42:25.966059Z",
"structure_string": "Ba24 Sr8 Co4 Cu28 O80\n1.0\n-0.006732 -0.000500 11.422947\n11.450068 0.000901 -0.006006\n-5.719350 16.153358 -5.708503\nBa Sr Co Cu O\n24 8 4 28 80\ndirect\n0.307769 0.058831 0.117514 Ba\n0.307727 0.058340 0.620761 Ba\n0.307475 0.551650 0.119031 Ba\n0.798341 0.056918 0.119757 Ba\n0.805627 0.551461 0.117433 Ba\n0.805626 0.552634 0.616038 Ba\n0.181846 0.445307 0.383866 Ba\n0.187839 0.951781 0.385490 Ba\n0.181966 0.943928 0.878486 Ba\n0.698112 0.445310 0.386012 Ba\n0.685439 0.444032 0.880355 Ba\n0.689957 0.948795 0.384351 Ba\n0.686268 0.938740 0.881523 Ba\n0.064483 0.318659 0.119123 Ba\n0.056106 0.807785 0.117073 Ba\n0.548338 0.316469 0.118828 Ba\n0.548236 0.812516 0.117573 Ba\n0.554094 0.811895 0.618689 Ba\n0.437787 0.184509 0.384120 Ba\n0.440571 0.695276 0.387544 Ba\n0.440298 0.689424 0.882052 Ba\n0.937033 0.186414 0.879993 Ba\n0.939707 0.688267 0.384091 Ba\n0.929701 0.690739 0.880517 Ba\n0.301740 0.554752 0.607151 Sr\n0.803034 0.058427 0.610192 Sr\n0.195001 0.439990 0.889358 Sr\n0.053282 0.308303 0.611654 Sr\n0.054559 0.800332 0.608875 Sr\n0.551847 0.301203 0.607028 Sr\n0.443507 0.200138 0.891755 Sr\n0.945443 0.194460 0.392006 Sr\n0.005969 0.013594 0.008214 Co\n0.994030 0.496316 0.991542 Co\n0.489125 0.998925 0.993386 Co\n0.749091 0.751941 0.011752 Co\n0.002034 0.006324 0.509217 Cu\n0.006132 0.505242 0.512626 Cu\n0.501561 0.005274 0.508544 Cu\n0.492268 0.495717 0.995331 Cu\n0.497914 0.499302 0.501553 Cu\n0.242937 0.247116 0.990379 Cu\n0.252346 0.256204 0.511746 Cu\n0.244391 0.742256 0.995641 Cu\n0.247637 0.754000 0.503845 Cu\n0.742967 0.249391 0.998797 Cu\n0.753299 0.250854 0.505898 Cu\n0.752672 0.756129 0.507065 Cu\n0.114850 0.104579 0.245174 Cu\n0.115558 0.101666 0.741136 Cu\n0.122056 0.607672 0.251293 Cu\n0.122563 0.597792 0.756926 Cu\n0.621465 0.107523 0.250853 Cu\n0.620678 0.112817 0.759869 Cu\n0.625095 0.607912 0.252586 Cu\n0.603903 0.586117 0.733022 Cu\n0.381166 0.403747 0.266972 Cu\n0.361850 0.398445 0.749481 Cu\n0.364402 0.890502 0.242353 Cu\n0.366100 0.900271 0.753579 Cu\n0.866133 0.383588 0.238417 Cu\n0.867943 0.393712 0.749241 Cu\n0.869508 0.895385 0.249949 Cu\n0.865138 0.898588 0.740933 Cu\n0.118414 0.132087 0.498858 O\n0.122026 0.127518 0.994386 O\n0.120965 0.625046 0.502565 O\n0.109797 0.610715 0.993009 O\n0.622353 0.124957 0.503781 O\n0.604334 0.111687 0.994617 O\n0.625290 0.629364 0.499734 O\n0.629961 0.633188 0.997262 O\n0.129701 0.372025 0.000338 O\n0.124451 0.380097 0.508469 O\n0.103703 0.886427 0.000156 O\n0.124125 0.877937 0.509685 O\n0.616721 0.376699 0.001102 O\n0.629503 0.367945 0.505584 O\n0.620883 0.872450 0.003701 O\n0.626345 0.887699 0.510741 O\n0.375060 0.126651 0.502132 O\n0.362984 0.128602 0.990625 O\n0.363123 0.628587 0.500095 O\n0.368640 0.614664 0.991899 O\n0.873149 0.125949 0.498635 O\n0.876871 0.108092 0.994989 O\n0.881254 0.621327 0.501543 O\n0.865784 0.620912 0.993549 O\n0.366666 0.371117 0.997387 O\n0.371097 0.374483 0.508189 O\n0.377285 0.889410 0.001409 O\n0.377041 0.882043 0.508111 O\n0.887341 0.386484 0.001425 O\n0.884389 0.377138 0.507418 O\n0.854747 0.860904 0.004569 O\n0.879595 0.883431 0.511780 O\n0.061696 0.085949 0.133319 O\n0.064944 0.097780 0.633857 O\n0.069506 0.587335 0.140273 O\n0.085335 0.594725 0.650017 O\n0.564527 0.094436 0.140880 O\n0.574994 0.107087 0.652604 O\n0.566068 0.590259 0.141233 O\n0.558035 0.572846 0.622803 O\n0.437548 0.423671 0.378508 O\n0.431503 0.409426 0.860515 O\n0.421898 0.907295 0.351538 O\n0.425278 0.916837 0.864878 O\n0.918926 0.380672 0.342618 O\n0.933101 0.414049 0.861660 O\n0.925981 0.909628 0.359015 O\n0.924057 0.905106 0.848346 O\n0.326688 0.302859 0.160768 O\n0.317447 0.303656 0.639599 O\n0.308801 0.796602 0.128679 O\n0.323983 0.795870 0.646691 O\n0.810003 0.297343 0.124361 O\n0.829517 0.294854 0.640465 O\n0.820498 0.797023 0.139240 O\n0.821656 0.799039 0.632576 O\n0.175660 0.200870 0.352936 O\n0.183726 0.200297 0.848498 O\n0.173925 0.703531 0.360241 O\n0.182519 0.696939 0.868759 O\n0.687049 0.196619 0.361456 O\n0.683314 0.201524 0.874042 O\n0.683211 0.702974 0.363274 O\n0.666580 0.689528 0.838940 O\n0.490219 0.005308 0.248766 O\n0.482056 0.028714 0.762567 O\n0.499717 0.502099 0.253552 O\n0.458998 0.523836 0.739870 O\n0.986238 0.020030 0.257476 O\n0.972062 0.024389 0.740020 O\n0.997058 0.496622 0.249373 O\n0.975766 0.521100 0.750907 O\n0.249993 0.503479 0.254115 O\n0.211922 0.455176 0.753395 O\n0.236150 0.991957 0.246295 O\n0.215458 0.967834 0.735811 O\n0.748199 0.497947 0.249470 O\n0.715784 0.460884 0.736752 O\n0.735406 0.988935 0.245014 O\n0.733862 0.993236 0.750730 O\n",
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{
"id": "mp-1076177",
"created_at": "2022-09-04T14:39:43.695137Z",
"structure_string": "Sr24 Ca8 Mn12 Fe20 O80\n1.0\n0.020252 -0.014809 11.147744\n11.306333 0.009063 0.021139\n-5.650961 15.792247 -5.604977\nSr Ca Mn Fe O\n24 8 12 20 80\ndirect\n0.307736 0.059009 0.608323 Sr\n0.307941 0.559191 0.608926 Sr\n0.807958 0.059736 0.609147 Sr\n0.808615 0.558697 0.610014 Sr\n0.195660 0.435362 0.389156 Sr\n0.199748 0.441794 0.893365 Sr\n0.197494 0.937888 0.389006 Sr\n0.697386 0.438158 0.389704 Sr\n0.700571 0.442144 0.893427 Sr\n0.697630 0.939301 0.389217 Sr\n0.700536 0.940906 0.893641 Sr\n0.056559 0.293998 0.109766 Sr\n0.057982 0.299444 0.608603 Sr\n0.058527 0.800942 0.609939 Sr\n0.557506 0.299499 0.608179 Sr\n0.557024 0.800176 0.110211 Sr\n0.557915 0.800298 0.608428 Sr\n0.445727 0.198798 0.387773 Sr\n0.450035 0.202226 0.893514 Sr\n0.443976 0.699126 0.386855 Sr\n0.449432 0.702017 0.893607 Sr\n0.946162 0.197726 0.386062 Sr\n0.950001 0.201399 0.893222 Sr\n0.945578 0.701549 0.388173 Sr\n0.301775 0.063200 0.104115 Ca\n0.300390 0.563978 0.105476 Ca\n0.804549 0.061643 0.105774 Ca\n0.800605 0.566722 0.104566 Ca\n0.202837 0.939577 0.898101 Ca\n0.056596 0.788675 0.103941 Ca\n0.553795 0.288323 0.103979 Ca\n0.953596 0.709131 0.897865 Ca\n0.113845 0.095160 0.753746 Mn\n0.110713 0.602322 0.753527 Mn\n0.606889 0.095473 0.246784 Mn\n0.613345 0.096570 0.752028 Mn\n0.615979 0.598274 0.751794 Mn\n0.359038 0.401286 0.246298 Mn\n0.363367 0.405402 0.752177 Mn\n0.352202 0.904273 0.244715 Mn\n0.360165 0.905071 0.753327 Mn\n0.864183 0.408711 0.753588 Mn\n0.861045 0.899468 0.246843 Mn\n0.866316 0.900038 0.752215 Mn\n0.007597 0.000171 0.003104 Fe\n0.003282 0.000141 0.499267 Fe\n0.005509 0.502576 0.002922 Fe\n0.003007 0.500162 0.500072 Fe\n0.505239 0.001771 0.002988 Fe\n0.502742 0.000254 0.499224 Fe\n0.507614 0.502841 0.006359 Fe\n0.503121 0.500785 0.499375 Fe\n0.256149 0.251907 0.003123 Fe\n0.253803 0.249936 0.500200 Fe\n0.254317 0.752155 0.002296 Fe\n0.252653 0.749935 0.499976 Fe\n0.756705 0.252602 0.005374 Fe\n0.752841 0.249721 0.499262 Fe\n0.757630 0.752565 0.003415 Fe\n0.753821 0.750053 0.500175 Fe\n0.106772 0.082577 0.243963 Fe\n0.103984 0.588340 0.245708 Fe\n0.604719 0.584315 0.244468 Fe\n0.850965 0.407006 0.244284 Fe\n0.124446 0.123655 0.493346 O\n0.127789 0.117610 0.990366 O\n0.122852 0.621902 0.492051 O\n0.121399 0.625538 0.991355 O\n0.624839 0.123863 0.495117 O\n0.626910 0.126616 0.998400 O\n0.624318 0.623507 0.492723 O\n0.627391 0.622264 0.994256 O\n0.136576 0.383347 0.012806 O\n0.129436 0.375860 0.503841 O\n0.134177 0.878952 0.011538 O\n0.129286 0.875730 0.503537 O\n0.636587 0.381085 0.017058 O\n0.629605 0.377060 0.504203 O\n0.636186 0.881279 0.010567 O\n0.628405 0.875317 0.502264 O\n0.374051 0.121435 0.493458 O\n0.375097 0.120895 0.994829 O\n0.373464 0.621836 0.493163 O\n0.374940 0.620866 0.997314 O\n0.875111 0.121900 0.494989 O\n0.876227 0.119517 0.995334 O\n0.873409 0.620007 0.491282 O\n0.879503 0.624618 0.995669 O\n0.387805 0.384158 0.016525 O\n0.379827 0.378294 0.504142 O\n0.379443 0.885288 0.009740 O\n0.379816 0.877825 0.504294 O\n0.882360 0.387240 0.014606 O\n0.878965 0.377385 0.502559 O\n0.887979 0.882561 0.013897 O\n0.880046 0.878258 0.504698 O\n0.096709 0.095156 0.138737 O\n0.078752 0.080404 0.637777 O\n0.091320 0.603593 0.140280 O\n0.070564 0.583227 0.635965 O\n0.580078 0.091562 0.135599 O\n0.575255 0.082766 0.636265 O\n0.592989 0.600882 0.140276 O\n0.575604 0.584549 0.635796 O\n0.438502 0.419435 0.361565 O\n0.441010 0.415169 0.867340 O\n0.433469 0.921344 0.360337 O\n0.444391 0.916815 0.867365 O\n0.935498 0.407348 0.355519 O\n0.939994 0.412466 0.867150 O\n0.939292 0.919516 0.363089 O\n0.944894 0.906604 0.866543 O\n0.327143 0.288707 0.136018 O\n0.325266 0.303078 0.636299 O\n0.324847 0.790859 0.135375 O\n0.320830 0.803501 0.636862 O\n0.835233 0.281087 0.141101 O\n0.829044 0.308133 0.637631 O\n0.828662 0.789531 0.135496 O\n0.825609 0.801323 0.635254 O\n0.190330 0.195050 0.355578 O\n0.192125 0.205346 0.866899 O\n0.185382 0.700922 0.356632 O\n0.193532 0.709191 0.867102 O\n0.682598 0.195115 0.362379 O\n0.690165 0.201026 0.867571 O\n0.688221 0.697764 0.355207 O\n0.697263 0.700876 0.866594 O\n0.430211 0.058750 0.238986 O\n0.440987 0.061351 0.751418 O\n0.430282 0.556457 0.238939 O\n0.444701 0.564087 0.752264 O\n0.934218 0.056552 0.239041 O\n0.942291 0.062098 0.752123 O\n0.924994 0.559026 0.238521 O\n0.940996 0.575475 0.760205 O\n0.181894 0.436352 0.248149 O\n0.191690 0.443118 0.752022 O\n0.174244 0.922251 0.240542 O\n0.190400 0.933603 0.760008 O\n0.673315 0.424469 0.240081 O\n0.691511 0.436392 0.750928 O\n0.690801 0.940852 0.248555 O\n0.695243 0.938660 0.752022 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.572226918492503,
"density_atomic": 0.07235879400890467,
"volume": 1990.0829190475308,
"volume_molar": 8.32261073789994,
"formula_full": "Sr24 Ca8 Mn12 Fe20 O80",
"formula_reduced": "Sr6Ca2Mn3(FeO4)5",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1080.14116868,
"energy_per_atom": -7.500980338055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -960.04516868,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 147.6916823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.984000Z",
"spacegroup": 1
},
{
"id": "mp-1177305",
"created_at": "2022-09-04T14:39:17.219010Z",
"structure_string": "Li8 Ti7 Fe9 P24 O96\n1.0\n8.687769 -0.000798 -0.000226\n-0.000784 8.826919 0.002644\n-0.000628 0.007233 24.377472\nLi Ti Fe P O\n8 7 9 24 96\ndirect\n0.032527 0.470078 0.214686 Li\n0.033076 0.030155 0.714199 Li\n0.467762 0.529775 0.714476 Li\n0.467550 0.970183 0.214636 Li\n0.532310 0.470134 0.285445 Li\n0.532488 0.030595 0.785003 Li\n0.967493 0.970427 0.285583 Li\n0.966493 0.531293 0.785445 Li\n0.001030 0.221280 0.066887 Ti\n0.001497 0.279206 0.566203 Ti\n0.499776 0.720521 0.066763 Ti\n0.498735 0.779234 0.566222 Ti\n0.501370 0.220861 0.433812 Ti\n0.500009 0.278974 0.933373 Ti\n0.998670 0.720963 0.433730 Ti\n0.000233 0.288417 0.319192 Fe\n0.999724 0.211464 0.818908 Fe\n0.499356 0.711903 0.818882 Fe\n0.499736 0.788422 0.319233 Fe\n0.500393 0.288389 0.180925 Fe\n0.500354 0.211857 0.680740 Fe\n0.999454 0.780618 0.932835 Fe\n0.999151 0.788675 0.181400 Fe\n0.000201 0.711801 0.680212 Fe\n0.142318 0.145843 0.198620 P\n0.142221 0.354508 0.698442 P\n0.150094 0.869486 0.054434 P\n0.150141 0.630216 0.553538 P\n0.213693 0.500120 0.877490 P\n0.214284 0.999034 0.377160 P\n0.285695 0.499052 0.377138 P\n0.287546 0.000172 0.877032 P\n0.349872 0.369880 0.053947 P\n0.350309 0.130317 0.553750 P\n0.357653 0.645613 0.198538 P\n0.357884 0.854109 0.698306 P\n0.642129 0.145736 0.301617 P\n0.642194 0.354389 0.801521 P\n0.649580 0.630183 0.946360 P\n0.649747 0.869591 0.446136 P\n0.714175 0.500720 0.622558 P\n0.714229 0.999331 0.122808 P\n0.786001 0.499191 0.122873 P\n0.785648 0.000969 0.622618 P\n0.850288 0.369575 0.446133 P\n0.850410 0.130701 0.946557 P\n0.857660 0.645629 0.301681 P\n0.857274 0.854359 0.800634 P\n0.071320 0.770699 0.010989 O\n0.072015 0.726525 0.508560 O\n0.081872 0.514247 0.713589 O\n0.081809 0.986325 0.213947 O\n0.080961 0.263817 0.240435 O\n0.081143 0.236601 0.740533 O\n0.083202 0.198738 0.141908 O\n0.083041 0.301428 0.641787 O\n0.098938 0.821408 0.111637 O\n0.096149 0.682146 0.609896 O\n0.101919 0.086214 0.339423 O\n0.101437 0.414502 0.839134 O\n0.114218 0.039084 0.046212 O\n0.113917 0.461034 0.545526 O\n0.115210 0.903877 0.417035 O\n0.117136 0.590630 0.918874 O\n0.174079 0.348083 0.048516 O\n0.174307 0.152503 0.548329 O\n0.179475 0.856988 0.700265 O\n0.179285 0.642833 0.200514 O\n0.181377 0.604307 0.410685 O\n0.185985 0.895711 0.911266 O\n0.192041 0.392409 0.340540 O\n0.190636 0.106640 0.840869 O\n0.307918 0.892463 0.340596 O\n0.307487 0.608105 0.840980 O\n0.318641 0.104277 0.410763 O\n0.319238 0.392408 0.909670 O\n0.320655 0.142907 0.200356 O\n0.320668 0.357257 0.700281 O\n0.326304 0.848295 0.048334 O\n0.326018 0.652295 0.547960 O\n0.384617 0.403671 0.416984 O\n0.388287 0.095931 0.916375 O\n0.386326 0.539259 0.045883 O\n0.386087 0.961124 0.545608 O\n0.398100 0.586182 0.339380 O\n0.399412 0.914830 0.838577 O\n0.404585 0.318105 0.110184 O\n0.404682 0.182195 0.610114 O\n0.416808 0.698585 0.141881 O\n0.416778 0.801264 0.641606 O\n0.419021 0.763533 0.240448 O\n0.419167 0.736126 0.740292 O\n0.418187 0.013977 0.713431 O\n0.417849 0.485851 0.213679 O\n0.426937 0.273575 0.008689 O\n0.428118 0.226581 0.508679 O\n0.571909 0.773459 0.491273 O\n0.571430 0.727259 0.991360 O\n0.581949 0.514270 0.786420 O\n0.582064 0.985935 0.286404 O\n0.580721 0.263485 0.259609 O\n0.580742 0.236862 0.759483 O\n0.583313 0.198536 0.358238 O\n0.583870 0.301261 0.858245 O\n0.593885 0.682203 0.889995 O\n0.595485 0.817916 0.389892 O\n0.601928 0.086114 0.160687 O\n0.601994 0.413842 0.660536 O\n0.613900 0.038766 0.454316 O\n0.608584 0.461765 0.954272 O\n0.614963 0.596097 0.582734 O\n0.614526 0.904237 0.082912 O\n0.674423 0.347511 0.451657 O\n0.675218 0.157114 0.952377 O\n0.679324 0.642901 0.299644 O\n0.678559 0.857095 0.799001 O\n0.681682 0.604611 0.089257 O\n0.681283 0.895637 0.589152 O\n0.692204 0.392451 0.159448 O\n0.692098 0.107936 0.659424 O\n0.808485 0.607796 0.659069 O\n0.807782 0.891748 0.159231 O\n0.818333 0.104553 0.089172 O\n0.818598 0.395501 0.589068 O\n0.820532 0.143085 0.299662 O\n0.820755 0.357219 0.799748 O\n0.824335 0.646666 0.952804 O\n0.825599 0.847533 0.451671 O\n0.884430 0.096694 0.582727 O\n0.884888 0.404076 0.082915 O\n0.886121 0.538759 0.454304 O\n0.881015 0.961825 0.955460 O\n0.898743 0.586180 0.160557 O\n0.898641 0.914217 0.660295 O\n0.904945 0.180982 0.889899 O\n0.904585 0.317991 0.389901 O\n0.916551 0.698427 0.358296 O\n0.916129 0.798452 0.856509 O\n0.919064 0.763738 0.259767 O\n0.916831 0.737289 0.758025 O\n0.917946 0.486062 0.286406 O\n0.917028 0.014567 0.785723 O\n0.928175 0.273419 0.491261 O\n0.930638 0.226456 0.991297 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Ti",
"density": 2.8180371160858,
"density_atomic": 0.07702939059680872,
"volume": 1869.4163212809558,
"volume_molar": 7.817977934580068,
"formula_full": "Li8 Ti7 Fe9 P24 O96",
"formula_reduced": "Li8Ti7Fe9(PO4)24",
"formula_anonymous": "A7B8C9D24E96",
"energy": -1124.78228759,
"energy_per_atom": -7.810988108263889,
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"formation_energy": null,
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"energy_uncorrected": -1038.52628759,
"band_gap": 0.0,
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"total_magnetization": 53.975277,
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"updated_at": "2021-11-28T01:34:37.705000Z",
"spacegroup": 1
}
]
}