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{
"count": 146323,
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{
"id": "mp-1247623",
"created_at": "2022-09-04T14:43:00.625730Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O96\n1.0\n10.849965 0.001540 -0.002151\n0.002155 15.192027 -0.000790\n-0.002124 -0.000558 10.709959\nSr Ca Mn Cr O\n4 28 28 4 96\ndirect\n0.017212 0.124856 0.497031 Sr\n0.483082 0.375347 0.002572 Sr\n0.231907 0.375779 0.246787 Sr\n0.268526 0.124609 0.253845 Sr\n0.020265 0.124841 0.995335 Ca\n0.022641 0.625062 0.495208 Ca\n0.022513 0.625078 0.995918 Ca\n0.522575 0.124907 0.496228 Ca\n0.523845 0.124846 0.994510 Ca\n0.522639 0.625119 0.495583 Ca\n0.522481 0.625199 0.995678 Ca\n0.478221 0.374799 0.505526 Ca\n0.478208 0.874721 0.004138 Ca\n0.477645 0.875179 0.504777 Ca\n0.977409 0.375374 0.004026 Ca\n0.977061 0.375486 0.504873 Ca\n0.977152 0.874619 0.004263 Ca\n0.977540 0.874520 0.504465 Ca\n0.227494 0.375579 0.744058 Ca\n0.227885 0.874227 0.246194 Ca\n0.227724 0.874410 0.744924 Ca\n0.728337 0.374993 0.246493 Ca\n0.727629 0.374661 0.744923 Ca\n0.727180 0.875007 0.245667 Ca\n0.727285 0.875322 0.745268 Ca\n0.273260 0.124810 0.754617 Ca\n0.272469 0.625304 0.254203 Ca\n0.272830 0.625213 0.754664 Ca\n0.770046 0.124938 0.253781 Ca\n0.771743 0.125022 0.754717 Ca\n0.772553 0.625004 0.254311 Ca\n0.772441 0.624960 0.754526 Ca\n-0.000010 0.999395 0.751257 Mn\n0.999099 0.500772 0.250086 Mn\n0.999861 0.500240 0.749931 Mn\n0.500772 0.999256 0.250297 Mn\n0.500232 -0.000040 0.750211 Mn\n0.501541 0.501533 0.250770 Mn\n0.500021 0.500652 0.748480 Mn\n0.250801 0.998928 0.500919 Mn\n0.249317 0.501327 0.998729 Mn\n0.249882 0.500811 0.501444 Mn\n0.749653 0.999491 0.999711 Mn\n0.748689 0.999299 0.499893 Mn\n0.751348 0.500840 0.000335 Mn\n0.749984 0.500277 0.500326 Mn\n0.250454 0.250412 0.502266 Mn\n0.250041 0.749946 0.999710 Mn\n0.250170 0.749887 0.500015 Mn\n0.750866 0.249549 0.000150 Mn\n0.748743 0.250470 0.500134 Mn\n0.750115 0.750088 0.999886 Mn\n0.749884 0.749918 0.500133 Mn\n0.999788 0.250473 0.751194 Mn\n0.999896 0.749715 0.249982 Mn\n0.999967 0.749863 0.749993 Mn\n0.501995 0.249048 0.250757 Mn\n0.500136 0.249210 0.748761 Mn\n0.500282 0.750155 0.250227 Mn\n0.500097 0.750113 0.750041 Mn\n0.997702 0.997905 0.248710 Cr\n0.250058 0.998771 0.998122 Cr\n0.248994 0.249695 0.997156 Cr\n0.996798 0.251535 0.248816 Cr\n0.102530 0.267511 0.104107 O\n0.104815 0.271439 0.605629 O\n0.104077 0.770819 0.102986 O\n0.103937 0.770263 0.603068 O\n0.608800 0.266866 0.107197 O\n0.604371 0.269740 0.602410 O\n0.603993 0.770290 0.103006 O\n0.603972 0.770260 0.603026 O\n0.397666 0.232071 0.397912 O\n0.396181 0.229240 0.894277 O\n0.396032 0.729609 0.396969 O\n0.396183 0.729677 0.896934 O\n0.889638 0.232709 0.391630 O\n0.896054 0.230327 0.897885 O\n0.896071 0.729795 0.397072 O\n0.896161 0.729726 0.897004 O\n0.142361 0.234954 0.357591 O\n0.145044 0.229896 0.853461 O\n0.146234 0.729782 0.353100 O\n0.145978 0.729822 0.852881 O\n0.645919 0.229638 0.353804 O\n0.645899 0.230272 0.853638 O\n0.646105 0.729591 0.352952 O\n0.646108 0.729584 0.853073 O\n0.358164 0.265654 0.141481 O\n0.353770 0.269760 0.648104 O\n0.353975 0.770488 0.146779 O\n0.354036 0.770230 0.647021 O\n0.853385 0.269629 0.145674 O\n0.854945 0.269910 0.646354 O\n0.853924 0.770626 0.147048 O\n0.853984 0.770382 0.647042 O\n0.356662 0.485480 0.143899 O\n0.353900 0.480653 0.647296 O\n0.355335 0.978768 0.144691 O\n0.353909 0.979353 0.647892 O\n0.854219 0.479588 0.146828 O\n0.854020 0.479653 0.647010 O\n0.852973 0.980023 0.145831 O\n0.854911 0.980036 0.646422 O\n0.144015 0.013846 0.356224 O\n0.145220 0.019773 0.854090 O\n0.144776 0.521613 0.354686 O\n0.145781 0.520533 0.852336 O\n0.645915 0.020126 0.353025 O\n0.646411 0.020274 0.853058 O\n0.646160 0.520649 0.353821 O\n0.645475 0.519884 0.853711 O\n0.398201 0.018356 0.398316 O\n0.397083 0.019486 0.896632 O\n0.395585 0.519943 0.396712 O\n0.394826 0.521747 0.894669 O\n0.890280 0.016702 0.391594 O\n0.896091 0.019615 0.897968 O\n0.895616 0.520599 0.397241 O\n0.896092 0.520335 0.896880 O\n0.102042 0.481357 0.101530 O\n0.103553 0.479997 0.603487 O\n0.104437 0.980845 0.104597 O\n0.105231 0.978263 0.605217 O\n0.608821 0.483686 0.107485 O\n0.604278 0.480397 0.602337 O\n0.603894 0.979215 0.102737 O\n0.604053 0.979564 0.603060 O\n0.003859 0.375800 0.288274 O\n0.009714 0.375127 0.789616 O\n0.009308 0.874288 0.287857 O\n0.009895 0.874858 0.789778 O\n0.509209 0.375326 0.287676 O\n0.510223 0.375153 0.780639 O\n0.510140 0.874705 0.289415 O\n0.509888 0.874874 0.789431 O\n0.496563 0.124144 0.210744 O\n0.490418 0.124724 0.710532 O\n0.490438 0.625923 0.211360 O\n0.490484 0.625238 0.710338 O\n0.991222 0.124449 0.214099 O\n0.989546 0.124967 0.719293 O\n0.989949 0.625264 0.210715 O\n0.990036 0.625012 0.710624 O\n0.239446 0.124533 0.029074 O\n0.246290 0.124864 0.538666 O\n0.239651 0.625618 0.038911 O\n0.240341 0.625177 0.539654 O\n0.741472 0.124505 0.038952 O\n0.741080 0.124893 0.539023 O\n0.740750 0.625507 0.039010 O\n0.740212 0.625092 0.539418 O\n0.260635 0.375618 0.469397 O\n0.254437 0.374577 0.961795 O\n0.260367 0.874342 0.461021 O\n0.259636 0.875155 0.960797 O\n0.759418 0.375511 0.461229 O\n0.758770 0.375175 0.961287 O\n0.759638 0.874486 0.460870 O\n0.759880 0.874819 0.960584 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.472544082801655,
"density_atomic": 0.09063337250632003,
"volume": 1765.354146882738,
"volume_molar": 6.644506977360978,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O96",
"formula_reduced": "SrCa7Mn7CrO24",
"formula_anonymous": "ABC7D7E24",
"energy": -1231.80581942,
"energy_per_atom": -7.698786371375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1111.15381942,
"band_gap": 0.2398000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.937000Z",
"spacegroup": 1
},
{
"id": "mp-651347",
"created_at": "2022-09-04T14:46:53.480219Z",
"structure_string": "K24 Mo24 Se112\n1.0\n15.152618 -0.019296 0.000000\n-4.337823 14.518454 0.000000\n0.000000 0.000000 20.849484\nK Mo Se\n24 24 112\ndirect\n0.807554 0.556069 0.619130 K\n0.337697 0.584887 0.329568 K\n0.944233 0.686747 0.122642 K\n0.518485 0.518485 0.094395 K\n0.192446 0.443931 0.119130 K\n0.971031 0.475434 0.339701 K\n0.820289 0.063459 0.360564 K\n0.475434 0.971031 0.339701 K\n0.662303 0.415113 0.829568 K\n0.313253 0.055767 0.622642 K\n0.524566 0.028969 0.839701 K\n0.936541 0.179711 0.860564 K\n0.481515 0.481515 0.594395 K\n0.055767 0.313253 0.622642 K\n0.966425 0.966425 0.634640 K\n0.028969 0.524566 0.839701 K\n0.686747 0.944233 0.122642 K\n0.415113 0.662303 0.829568 K\n0.179711 0.936541 0.860564 K\n0.556069 0.807554 0.619130 K\n0.584887 0.337697 0.329568 K\n0.063459 0.820289 0.360564 K\n0.443931 0.192446 0.119130 K\n0.033575 0.033575 0.134640 K\n0.290553 0.177995 0.391725 Mo\n0.762815 0.255755 0.186526 Mo\n0.751657 0.636826 0.394010 Mo\n0.744245 0.237185 0.686526 Mo\n0.177995 0.290553 0.391725 Mo\n0.237185 0.744245 0.686526 Mo\n0.750226 0.750226 0.289374 Mo\n0.140962 0.767798 0.577371 Mo\n0.351964 0.749142 0.074100 Mo\n0.254796 0.254796 0.277472 Mo\n0.709447 0.822005 0.891725 Mo\n0.859038 0.232202 0.077371 Mo\n0.232202 0.859038 0.077371 Mo\n0.248343 0.363174 0.894010 Mo\n0.250858 0.648036 0.574100 Mo\n0.749142 0.351964 0.074100 Mo\n0.249774 0.249774 0.789374 Mo\n0.745204 0.745204 0.777472 Mo\n0.363174 0.248343 0.894010 Mo\n0.822005 0.709447 0.891725 Mo\n0.767798 0.140962 0.577371 Mo\n0.636826 0.751657 0.394010 Mo\n0.648036 0.250858 0.574100 Mo\n0.255755 0.762815 0.186526 Mo\n0.423822 0.423822 0.905154 Se\n0.190059 0.190059 0.898785 Se\n0.652176 0.652176 0.867272 Se\n0.123675 0.123675 0.725254 Se\n0.347824 0.347824 0.367272 Se\n0.690137 0.172222 0.470294 Se\n0.293478 0.426015 0.779543 Se\n0.379321 0.162549 0.285500 Se\n0.179512 0.446197 0.444828 Se\n0.132992 0.912807 0.510126 Se\n0.812109 0.431757 0.181383 Se\n0.524028 0.748495 0.049569 Se\n0.989173 0.799315 0.530391 Se\n0.738044 0.229913 0.814898 Se\n0.479372 0.479372 0.769024 Se\n0.078763 0.212111 0.296626 Se\n0.034226 0.331710 0.448758 Se\n0.314561 0.821338 0.585530 Se\n0.965774 0.668290 0.948758 Se\n0.649577 0.359139 0.672898 Se\n0.763473 0.763473 0.649010 Se\n0.145600 0.868789 0.681832 Se\n0.005022 0.512690 0.674739 Se\n0.403495 0.922065 0.051349 Se\n0.525661 0.225471 0.934183 Se\n0.573985 0.706522 0.279543 Se\n0.640861 0.350423 0.172898 Se\n0.234671 0.234671 0.497918 Se\n0.799315 0.989173 0.530391 Se\n0.656160 0.872025 0.299754 Se\n0.765329 0.765329 0.997918 Se\n0.010827 0.200685 0.030391 Se\n0.309863 0.827778 0.970294 Se\n0.475972 0.251505 0.549569 Se\n0.359139 0.649577 0.672898 Se\n0.620679 0.837451 0.785500 Se\n0.596505 0.077935 0.551349 Se\n0.343350 0.343350 0.996584 Se\n0.706522 0.573985 0.279543 Se\n0.939163 0.295509 0.183139 Se\n0.261956 0.770087 0.314898 Se\n0.178662 0.685439 0.085530 Se\n0.770087 0.261956 0.314898 Se\n0.087193 0.867008 0.010126 Se\n0.787889 0.921237 0.796626 Se\n0.809941 0.809941 0.398785 Se\n0.343840 0.127975 0.799754 Se\n0.912807 0.132992 0.510126 Se\n0.854400 0.131211 0.181832 Se\n0.060837 0.704491 0.683139 Se\n0.765542 0.765542 0.163337 Se\n0.668290 0.965774 0.948758 Se\n0.970720 0.970720 0.822272 Se\n0.921237 0.787889 0.796626 Se\n0.295509 0.939163 0.183139 Se\n0.225471 0.525661 0.934183 Se\n0.187891 0.568243 0.681383 Se\n0.553803 0.820488 0.944828 Se\n0.127975 0.343840 0.799754 Se\n0.876325 0.876325 0.225254 Se\n0.389420 0.634959 0.497100 Se\n0.774529 0.474339 0.434183 Se\n0.212111 0.078763 0.296626 Se\n0.350423 0.640861 0.172898 Se\n0.884815 0.621274 0.469770 Se\n0.922065 0.403495 0.051349 Se\n0.378726 0.115185 0.969770 Se\n0.837451 0.620679 0.785500 Se\n0.867008 0.087193 0.010126 Se\n0.426015 0.293478 0.779543 Se\n0.576178 0.576178 0.405154 Se\n0.331710 0.034226 0.448758 Se\n0.647393 0.145205 0.266803 Se\n0.512690 0.005022 0.674739 Se\n0.359727 0.359727 0.190315 Se\n0.229913 0.738044 0.814898 Se\n0.704491 0.060837 0.683139 Se\n0.200685 0.010827 0.030391 Se\n0.685439 0.178662 0.085530 Se\n0.854795 0.352607 0.766803 Se\n0.446197 0.179512 0.444828 Se\n0.821338 0.314561 0.585530 Se\n0.868789 0.145600 0.681832 Se\n0.634959 0.389420 0.497100 Se\n0.352607 0.854795 0.766803 Se\n0.234458 0.234458 0.663337 Se\n0.621274 0.884815 0.469770 Se\n0.656650 0.656650 0.496584 Se\n0.640273 0.640273 0.690315 Se\n0.236527 0.236527 0.149010 Se\n0.251505 0.475972 0.549569 Se\n0.474339 0.774529 0.434183 Se\n0.029280 0.029280 0.322272 Se\n0.487310 0.994978 0.174739 Se\n0.610580 0.365041 0.997100 Se\n0.431757 0.812109 0.181383 Se\n0.748495 0.524028 0.049569 Se\n0.520628 0.520628 0.269024 Se\n0.872025 0.656160 0.299754 Se\n0.115185 0.378726 0.969770 Se\n0.568243 0.187891 0.681383 Se\n0.145205 0.647393 0.266803 Se\n0.994978 0.487310 0.174739 Se\n0.172222 0.690137 0.470294 Se\n0.123683 0.123683 0.431695 Se\n0.131211 0.854400 0.181832 Se\n0.820488 0.553803 0.944828 Se\n0.827778 0.309863 0.970294 Se\n0.876317 0.876317 0.931695 Se\n0.077935 0.596505 0.551349 Se\n0.365041 0.610580 0.997100 Se\n0.162549 0.379321 0.285500 Se\n",
"nsites": 160,
"nelements": 3,
"elements": [
"K",
"Mo",
"Se"
],
"chemical_system": "K-Mo-Se",
"density": 4.376606602308686,
"density_atomic": 0.03489650196673621,
"volume": 4584.986774677704,
"volume_molar": 17.25714733740471,
"formula_full": "K24 Mo24 Se112",
"formula_reduced": "K3Mo3Se14",
"formula_anonymous": "A3B3C14",
"energy": -824.0272598399999,
"energy_per_atom": -5.150170374,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -771.16325984,
"band_gap": 0.8907000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.414000Z",
"spacegroup": 36
},
{
"id": "mp-685153",
"created_at": "2022-09-04T14:44:07.432354Z",
"structure_string": "Fe64 O96\n1.0\n8.476290 -0.000618 -0.004936\n-0.000674 8.456378 0.000109\n-0.015136 0.000056 25.290786\nFe O\n64 96\ndirect\n0.988969 0.616553 0.207565 Fe\n0.000586 0.125169 0.374749 Fe\n0.002230 0.620684 0.540291 Fe\n0.009912 0.624469 0.872888 Fe\n0.001429 0.885792 0.121552 Fe\n0.008571 0.863568 0.458628 Fe\n0.003874 0.874171 0.791255 Fe\n0.123928 0.751591 0.331728 Fe\n0.128925 0.742185 0.667615 Fe\n0.119668 0.749450 0.999550 Fe\n0.125235 0.250948 0.168437 Fe\n0.130330 0.252427 0.501191 Fe\n0.123855 0.240525 0.834526 Fe\n0.243089 0.365120 0.041127 Fe\n0.250558 0.383686 0.376753 Fe\n0.238824 0.375971 0.711284 Fe\n0.251946 0.625241 0.124204 Fe\n0.251927 0.126190 0.292014 Fe\n0.241954 0.122590 0.626844 Fe\n0.248396 0.120089 0.960440 Fe\n0.256779 0.874583 0.211462 Fe\n0.251866 0.872128 0.541188 Fe\n0.255936 0.868203 0.875285 Fe\n0.376468 0.491421 0.249493 Fe\n0.364811 0.499260 0.582893 Fe\n0.379673 0.500778 0.920044 Fe\n0.387260 0.997392 0.082044 Fe\n0.372516 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{
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{
"id": "mp-640274",
"created_at": "2022-09-04T14:47:29.321818Z",
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Sn\n0.153542 0.423565 0.076610 Sn\n0.158722 0.079776 0.921288 Sn\n0.576791 0.922848 0.654345 Sn\n0.001770 0.001770 0.001770 Sn\n0.782430 0.856536 0.425852 Sn\n0.768503 0.922446 0.845655 Sn\n0.921054 0.341278 0.262566 Sn\n0.425894 0.356578 0.782430 Sn\n0.341278 0.578712 0.420224 Sn\n0.076610 0.153542 0.423565 Sn\n0.000000 0.498230 0.500000 Sn\n0.074148 0.930683 0.356578 Sn\n0.420224 0.341278 0.578712 Sn\n0.653045 0.076610 0.423068 Sn\n0.423565 0.076610 0.153542 Sn\n0.270023 0.423565 0.846955 Sn\n0.341278 0.262566 0.921054 Sn\n0.500000 0.000000 0.001770 Sn\n0.262566 0.921054 0.341278 Sn\n0.577152 0.153943 0.731497 Sn\n0.076932 0.153542 0.229977 Sn\n0.270023 0.346458 0.423068 Sn\n0.143422 0.074106 0.717570 Sn\n0.576791 0.153943 0.922446 Sn\n1.000000 0.001770 0.500000 Sn\n0.922446 0.576791 0.153943 Sn\n0.922848 0.654345 0.576791 Sn\n0.076610 0.423068 0.653045 Sn\n0.346458 0.423068 0.270023 Sn\n0.768503 0.346057 0.922848 Sn\n0.423565 0.846955 0.270023 Sn\n0.425852 0.143422 0.569317 Sn\n0.423068 0.270023 0.346458 Sn\n0.841511 0.420224 0.578946 Sn\n0.158722 0.578946 0.237434 Sn\n0.079776 0.658489 0.921054 Sn\n0.731497 0.654345 0.577554 Sn\n0.500248 0.750248 0.500496 Rh\n0.249828 0.499655 0.499828 Rh\n0.499655 0.499828 0.249828 Rh\n0.750248 0.500496 0.500248 Rh\n0.000345 0.250172 0.000172 Rh\n0.500000 0.000000 0.750000 Rh\n0.250000 0.750248 0.749752 Rh\n0.749752 0.999752 0.999504 Rh\n0.000172 0.499828 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n0.250000 0.500000 0.000000 Rh\n0.749752 0.250000 0.750248 Rh\n0.999752 0.999504 0.749752 Rh\n0.500000 0.000000 0.250000 Rh\n0.000172 0.000345 0.250172 Rh\n0.000000 0.250000 0.500000 Rh\n0.250172 0.000172 0.000345 Rh\n0.499828 0.750000 0.000172 Rh\n0.750000 0.249828 0.250172 Rh\n0.499828 0.249828 0.499655 Rh\n0.750248 0.749752 0.250000 Rh\n0.500248 0.250000 0.999752 Rh\n0.750000 0.750000 0.750000 Rh\n0.500496 0.500248 0.750248 Rh\n0.000000 0.750000 0.500000 Rh\n0.250172 0.750000 0.249828 Rh\n0.250000 0.999752 0.500248 Rh\n0.750000 0.000172 0.499828 Rh\n0.999504 0.749752 0.999752 Rh\n0.750000 0.500000 0.000000 Rh\n0.999752 0.500248 0.250000 Rh\n0.249828 0.250172 0.750000 Rh\n",
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{
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Si\n0.831794 0.349142 0.921378 Si\n0.331794 0.150858 0.921378 Si\n0.831794 0.849142 0.578622 Si\n0.668206 0.349142 0.421378 Si\n0.168206 0.650858 0.078622 Si\n0.030146 0.652420 0.628999 O\n0.530146 0.347580 0.871001 O\n0.969854 0.847580 0.128999 O\n0.469854 0.152420 0.371001 O\n0.969854 0.347580 0.371001 O\n0.469854 0.652420 0.128999 O\n0.030146 0.152420 0.871001 O\n0.530146 0.847580 0.628999 O\n0.403114 0.909879 0.505461 O\n0.903114 0.090121 0.994539 O\n0.596886 0.590121 0.005461 O\n0.096887 0.409879 0.494539 O\n0.596886 0.090121 0.494539 O\n0.096887 0.909879 0.005461 O\n0.403114 0.409879 0.994539 O\n0.903114 0.590121 0.505461 O\n0.119018 0.983231 0.834757 O\n0.619018 0.016769 0.665243 O\n0.880982 0.516769 0.334757 O\n0.380982 0.483231 0.165243 O\n0.880982 0.016769 0.165243 O\n0.380982 0.983231 0.334757 O\n0.119018 0.483231 0.665243 O\n0.619018 0.516769 0.834757 O\n0.766209 0.120307 0.586281 O\n0.266209 0.879693 0.913719 O\n0.233791 0.379693 0.086281 O\n0.733791 0.620307 0.413719 O\n0.233791 0.879693 0.413719 O\n0.733791 0.120307 0.086281 O\n0.766209 0.620307 0.913719 O\n0.266209 0.379693 0.586281 O\n0.850849 0.869020 0.278307 O\n0.350849 0.130980 0.221693 O\n0.149151 0.630980 0.778307 O\n0.649151 0.369020 0.721693 O\n0.149151 0.130980 0.721693 O\n0.649151 0.869020 0.778307 O\n0.850849 0.369020 0.221693 O\n0.350849 0.630980 0.278307 O\n0.137894 0.258145 0.385725 O\n0.637894 0.741855 0.114275 O\n0.862106 0.241855 0.885725 O\n0.362106 0.758145 0.614275 O\n0.862106 0.741855 0.614275 O\n0.362106 0.258145 0.885725 O\n0.137894 0.758145 0.114275 O\n0.637894 0.241855 0.385725 O\n0.512878 0.148905 0.111061 O\n0.012878 0.851095 0.388939 O\n0.487122 0.351095 0.611062 O\n0.987122 0.648905 0.888938 O\n0.487122 0.851095 0.888938 O\n0.987122 0.148905 0.611062 O\n0.512878 0.648905 0.388939 O\n0.012878 0.351095 0.111061 O\n0.833884 0.350047 0.039730 O\n0.333884 0.649953 0.460270 O\n0.166116 0.149953 0.539730 O\n0.666116 0.850047 0.960270 O\n0.166116 0.649953 0.960270 O\n0.666116 0.350047 0.539730 O\n0.833884 0.850047 0.460270 O\n0.333884 0.149953 0.039730 O\n0.601793 0.425540 0.368682 O\n0.101793 0.574460 0.131318 O\n0.398207 0.074460 0.868682 O\n0.898207 0.925540 0.631318 O\n0.398207 0.574460 0.631318 O\n0.898207 0.425540 0.868682 O\n0.601793 0.925540 0.131318 O\n0.101793 0.074460 0.368682 O\n0.284798 0.637607 0.099706 O\n0.784798 0.362393 0.400294 O\n0.715202 0.862393 0.599706 O\n0.215202 0.137607 0.900294 O\n0.715202 0.362393 0.900294 O\n0.215202 0.637607 0.599706 O\n0.284798 0.137607 0.400294 O\n0.784798 0.862393 0.099706 O\n0.363419 0.431148 0.809005 O\n0.863419 0.568852 0.690995 O\n0.636581 0.068852 0.309005 O\n0.136581 0.931148 0.190995 O\n0.636581 0.568852 0.190995 O\n0.136581 0.431148 0.309005 O\n0.363419 0.931148 0.690995 O\n0.863419 0.068852 0.809005 O\n0.601451 0.701697 0.851684 O\n0.101451 0.298303 0.648316 O\n0.398549 0.798303 0.351684 O\n0.898549 0.201697 0.148316 O\n0.398549 0.298303 0.148316 O\n0.898549 0.701697 0.351684 O\n0.601451 0.201697 0.648316 O\n0.101451 0.798303 0.851684 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Cs",
"Mn",
"Si",
"O"
],
"chemical_system": "Cs-Mn-O-Si",
"density": 3.178096568751881,
"density_atomic": 0.058603325026929394,
"volume": 2730.2205109774372,
"volume_molar": 10.27610763934078,
"formula_full": "Cs16 Mn8 Si40 O96",
"formula_reduced": "Cs2MnSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1263.55478547,
"energy_per_atom": -7.8972174091875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1184.25878547,
"band_gap": 2.4585,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.269000Z",
"spacegroup": 61
}
]
}