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{
"id": "mp-722571",
"created_at": "2022-09-04T14:39:11.150209Z",
"structure_string": "Re20 H20 C80 O80\n1.0\n-9.367731 0.000000 0.000000\n-1.416130 -18.564458 0.000000\n-0.622999 -4.323712 19.047432\nRe H C O\n20 20 80 80\ndirect\n0.532690 0.131524 0.166265 Re\n0.467310 0.868476 0.833735 Re\n0.580790 0.109779 0.347846 Re\n0.419210 0.890221 0.652154 Re\n0.471045 0.277823 0.376667 Re\n0.528955 0.722177 0.623333 Re\n0.578629 0.391217 0.229816 Re\n0.421371 0.608783 0.770184 Re\n0.463337 0.321574 0.100348 Re\n0.536663 0.678426 0.899652 Re\n0.975294 0.636712 0.164478 Re\n0.024706 0.363288 0.835522 Re\n0.048435 0.603683 0.344945 Re\n0.951565 0.396317 0.655055 Re\n0.018553 0.774900 0.375900 Re\n0.981447 0.225100 0.624100 Re\n0.134420 0.879571 0.225018 Re\n0.865580 0.120429 0.774982 Re\n0.945749 0.828411 0.103154 Re\n0.054251 0.171589 0.896846 Re\n0.574129 0.151677 0.251922 H\n0.425871 0.848323 0.748078 H\n0.496810 0.204757 0.326386 H\n0.503190 0.795243 0.673614 H\n0.550122 0.301213 0.287978 H\n0.449878 0.698787 0.712022 H\n0.472337 0.330001 0.192559 H\n0.527663 0.669999 0.807441 H\n0.525331 0.232978 0.160170 H\n0.474669 0.767022 0.839830 H\n0.002602 0.652918 0.253474 H\n0.997398 0.347082 0.746526 H\n0.082631 0.702568 0.329295 H\n0.917369 0.297432 0.670705 H\n0.043435 0.803280 0.280641 H\n0.956565 0.196720 0.719359 H\n0.972701 0.851119 0.189386 H\n0.027299 0.148881 0.810614 H\n0.996526 0.736636 0.160628 H\n0.003474 0.263364 0.839372 H\n0.324874 0.120690 0.190894 C\n0.675126 0.879310 0.809106 C\n0.569717 0.025622 0.188960 C\n0.430283 0.974378 0.811040 C\n0.495892 0.124536 0.070534 C\n0.504108 0.875464 0.929466 C\n0.740444 0.145669 0.144204 C\n0.259556 0.854331 0.855796 C\n0.373972 0.088964 0.364039 C\n0.626028 0.911036 0.635961 C\n0.612723 0.087201 0.447998 C\n0.387277 0.912799 0.552002 C\n0.635991 0.007142 0.348403 C\n0.364009 0.992859 0.651597 C\n0.786095 0.133356 0.331765 C\n0.213905 0.866644 0.668235 C\n0.276272 0.273928 0.338888 C\n0.723728 0.726072 0.661112 C\n0.409819 0.368913 0.405694 C\n0.590181 0.631087 0.594306 C\n0.409457 0.220995 0.466941 C\n0.590543 0.779005 0.533059 C\n0.670355 0.279857 0.410292 C\n0.329645 0.720143 0.589708 C\n0.386924 0.443565 0.232885 C\n0.613076 0.556435 0.767115 C\n0.635022 0.470038 0.152554 C\n0.364978 0.529962 0.847446 C\n0.652692 0.442154 0.296141 C\n0.347308 0.557846 0.703859 C\n0.765262 0.330439 0.227656 C\n0.234738 0.669561 0.772344 C\n0.262307 0.303345 0.134348 C\n0.737693 0.696655 0.865652 C\n0.424995 0.297638 0.011036 C\n0.575005 0.702362 0.988964 C\n0.400850 0.424213 0.063733 C\n0.599150 0.575787 0.936267 C\n0.665274 0.335284 0.066640 C\n0.334726 0.664716 0.933360 C\n0.766565 0.642317 0.191381 C\n0.233435 0.357683 0.808619 C\n0.975157 0.530234 0.181845 C\n0.024843 0.469766 0.818155 C\n0.930693 0.638618 0.067923 C\n0.069307 0.361382 0.932077 C\n0.185357 0.632126 0.140481 C\n0.814643 0.367874 0.859519 C\n0.839385 0.609709 0.371881 C\n0.160615 0.390291 0.628119 C\n0.098698 0.574695 0.443070 C\n0.901302 0.425305 0.556930 C\n0.040674 0.500105 0.342829 C\n0.959326 0.499895 0.657171 C\n0.257646 0.599331 0.320145 C\n0.742354 0.400669 0.679855 C\n0.816194 0.786689 0.341675 C\n0.183806 0.213311 0.658325 C\n0.997920 0.867762 0.406642 C\n0.002080 0.132238 0.593358 C\n0.953916 0.722865 0.468045 C\n0.046084 0.277135 0.531955 C\n0.224101 0.758179 0.403299 C\n0.775899 0.241821 0.596701 C\n0.990083 0.960629 0.237593 C\n0.009917 0.039371 0.762407 C\n0.215957 0.944782 0.143993 C\n0.784043 0.055218 0.856007 C\n0.263001 0.911064 0.287024 C\n0.736999 0.088936 0.712976 C\n0.276729 0.796576 0.214427 C\n0.723271 0.203424 0.785573 C\n0.744366 0.822752 0.141595 C\n0.255634 0.177248 0.858405 C\n0.877894 0.812265 0.015293 C\n0.122106 0.187735 0.984707 C\n0.908138 0.933937 0.071427 C\n0.091862 0.066063 0.928573 C\n0.142799 0.824019 0.061204 C\n0.857201 0.175981 0.938796 C\n0.205480 0.112150 0.205188 O\n0.794520 0.887850 0.794812 O\n0.592602 0.961769 0.198836 O\n0.407398 0.038231 0.801164 O\n0.473681 0.115882 0.014797 O\n0.526319 0.884118 0.985203 O\n0.859757 0.154591 0.130796 O\n0.140243 0.845409 0.869204 O\n0.254347 0.079196 0.375555 O\n0.745653 0.920804 0.624445 O\n0.632691 0.071665 0.508273 O\n0.367309 0.928335 0.491727 O\n0.668273 0.944924 0.351874 O\n0.331727 0.055076 0.648126 O\n0.906444 0.143531 0.325163 O\n0.093556 0.856469 0.674837 O\n0.163951 0.269728 0.318091 O\n0.836049 0.730272 0.681909 O\n0.371808 0.423039 0.423450 O\n0.628192 0.576961 0.576550 O\n0.369349 0.188427 0.521160 O\n0.630651 0.811573 0.478840 O\n0.787291 0.280631 0.427466 O\n0.212709 0.719369 0.572534 O\n0.274240 0.473741 0.232852 O\n0.725760 0.526259 0.767148 O\n0.671323 0.517545 0.107296 O\n0.328677 0.482455 0.892704 O\n0.695812 0.473041 0.335998 O\n0.304188 0.526959 0.664002 O\n0.870613 0.294003 0.228215 O\n0.129387 0.705997 0.771785 O\n0.145253 0.295264 0.152706 O\n0.854747 0.704736 0.847294 O\n0.403494 0.285973 0.956292 O\n0.596506 0.714027 0.043708 O\n0.357466 0.485558 0.044785 O\n0.642534 0.514442 0.955215 O\n0.780975 0.342395 0.044867 O\n0.219025 0.657605 0.955133 O\n0.647094 0.642390 0.208131 O\n0.352906 0.357610 0.791869 O\n0.973345 0.466543 0.188272 O\n0.026655 0.533457 0.811728 O\n0.904597 0.635787 0.010778 O\n0.095403 0.364213 0.989222 O\n0.305576 0.628875 0.125279 O\n0.694424 0.371125 0.874721 O\n0.721026 0.612863 0.390391 O\n0.278974 0.387137 0.609609 O\n0.132290 0.556024 0.501643 O\n0.867710 0.443976 0.498357 O\n0.038048 0.437448 0.344276 O\n0.961952 0.562552 0.655724 O\n0.379801 0.594871 0.309838 O\n0.620199 0.405129 0.690162 O\n0.701158 0.791761 0.320664 O\n0.298842 0.208239 0.679336 O\n0.988345 0.922779 0.426004 O\n0.011655 0.077221 0.573996 O\n0.909999 0.693014 0.522614 O\n0.090001 0.306986 0.477386 O\n0.343489 0.746298 0.418457 O\n0.656511 0.253702 0.581543 O\n0.909030 0.008490 0.244883 O\n0.090970 0.991510 0.755117 O\n0.264722 0.985494 0.096482 O\n0.735278 0.014506 0.903518 O\n0.338804 0.931311 0.323765 O\n0.661196 0.068689 0.676235 O\n0.358546 0.748251 0.209597 O\n0.641454 0.251749 0.790403 O\n0.626416 0.819468 0.160171 O\n0.373584 0.180532 0.839829 O\n0.839650 0.808053 0.960307 O\n0.160350 0.191947 0.039693 O\n0.881613 0.997606 0.056702 O\n0.118387 0.002394 0.943298 O\n0.253944 0.818128 0.034487 O\n0.746056 0.181872 0.965513 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Re",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Re",
"density": 3.00032212554307,
"density_atomic": 0.060377743540371905,
"volume": 3312.4788750389275,
"volume_molar": 9.974107025005436,
"formula_full": "Re20 H20 C80 O80",
"formula_reduced": "ReH(CO)4",
"formula_anonymous": "ABC4D4",
"energy": -1631.51601459,
"energy_per_atom": -8.15758007295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1576.55601459,
"band_gap": 2.9087,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.437000Z",
"spacegroup": 2
},
{
"id": "mp-1198667",
"created_at": "2022-09-04T14:47:55.988076Z",
"structure_string": "K8 Sr4 B32 H112 O112\n1.0\n0.000000 0.000000 -11.616358\n0.000000 -13.142800 0.000000\n-16.738065 0.000000 0.000000\nK Sr B H O\n8 4 32 112 112\ndirect\n0.726773 0.697995 0.254125 K\n0.226773 0.302005 0.745875 K\n0.226773 0.197995 0.245875 K\n0.726773 0.802005 0.754125 K\n0.043874 0.751608 0.178706 K\n0.543874 0.248392 0.821294 K\n0.543874 0.251608 0.321294 K\n0.043874 0.748392 0.678706 K\n0.370853 0.705624 0.303408 Sr\n0.870853 0.294376 0.696592 Sr\n0.870853 0.205624 0.196592 Sr\n0.370853 0.794376 0.803408 Sr\n0.940492 0.972458 0.052422 B\n0.440492 0.027542 0.947578 B\n0.440492 0.472458 0.447578 B\n0.940492 0.527542 0.552422 B\n0.929904 0.850933 0.936464 B\n0.429904 0.149067 0.063536 B\n0.429904 0.350933 0.563536 B\n0.929904 0.649067 0.436464 B\n0.048019 0.008860 0.930577 B\n0.548019 0.991140 0.069423 B\n0.548019 0.508860 0.569423 B\n0.048019 0.491140 0.430577 B\n0.153363 0.962643 0.056013 B\n0.653363 0.037357 0.943987 B\n0.653363 0.462643 0.443987 B\n0.153363 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"elements": [
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"updated_at": "2021-11-28T01:35:25.572000Z",
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},
{
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"nelements": 3,
"elements": [
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"chemical_system": "Al-O-P",
"density": 1.410503454805189,
"density_atomic": 0.04179113563571236,
"volume": 5168.56019139663,
"volume_molar": 14.410091203297709,
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"updated_at": "2021-11-28T01:35:03.050000Z",
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{
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"nsites": 264,
"nelements": 6,
"elements": [
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"C",
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"O"
],
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"density": 1.9305714486618288,
"density_atomic": 0.07479485507339195,
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"volume_molar": 8.051544125716688,
"formula_full": "Hg8 H96 C96 S16 N16 O32",
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"updated_at": "2021-11-28T01:34:28.454000Z",
"spacegroup": 142
},
{
"id": "mp-1198815",
"created_at": "2022-09-04T14:39:05.157343Z",
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C\n0.989201 0.607582 0.148275 C\n0.010799 0.107582 0.351725 C\n0.010799 0.392418 0.851725 C\n0.989201 0.892418 0.648275 C\n0.283852 0.089197 0.554377 Cl\n0.716148 0.589197 0.945623 Cl\n0.716148 0.910803 0.445623 Cl\n0.283852 0.410803 0.054377 Cl\n0.973828 0.012338 0.139257 Cl\n0.026172 0.512338 0.360743 Cl\n0.026172 0.987662 0.860743 Cl\n0.973828 0.487662 0.639257 Cl\n",
"nsites": 304,
"nelements": 6,
"elements": [
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],
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"density": 1.485688866768228,
"density_atomic": 0.06933784193959255,
"volume": 4384.330280495984,
"volume_molar": 8.685215160354307,
"formula_full": "B64 P16 H144 Ir8 C64 Cl8",
"formula_reduced": "B8P2H18IrC8Cl",
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"energy": -1625.61263646,
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"updated_at": "2021-11-28T01:34:23.591000Z",
"spacegroup": 14
},
{
"id": "mp-4446",
"created_at": "2022-09-04T14:42:55.375045Z",
"structure_string": "Sr72 Ga48 O144\n1.0\n16.304775 0.000000 0.000000\n0.000000 16.304775 0.000000\n0.000000 0.000000 16.304775\nO Ga Sr\n144 48 72\ndirect\n0.279725 0.123205 0.005300 O\n0.005300 0.279725 0.123205 O\n0.123205 0.005300 0.279725 O\n0.376795 0.994700 0.779725 O\n0.505300 0.220275 0.876795 O\n0.876795 0.505300 0.220275 O\n0.494700 0.720275 0.623205 O\n0.994700 0.779725 0.376795 O\n0.623205 0.494700 0.720275 O\n0.779725 0.376795 0.994700 O\n0.720275 0.623205 0.494700 O\n0.220275 0.876795 0.505300 O\n0.720275 0.876795 0.994700 O\n0.994700 0.720275 0.876795 O\n0.876795 0.994700 0.720275 O\n0.623205 0.005300 0.220275 O\n0.494700 0.779725 0.123205 O\n0.123205 0.494700 0.779725 O\n0.505300 0.279725 0.376795 O\n0.005300 0.220275 0.623205 O\n0.376795 0.505300 0.279725 O\n0.220275 0.623205 0.005300 O\n0.279725 0.376795 0.505300 O\n0.779725 0.123205 0.494700 O\n0.481891 0.130421 0.251605 O\n0.251605 0.481891 0.130421 O\n0.130421 0.251605 0.481891 O\n0.369579 0.748395 0.981891 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0.248181 Ga\n0.482183 0.751819 0.012150 Ga\n0.012150 0.482183 0.751819 Ga\n0.517817 0.251819 0.487850 Ga\n0.017817 0.248181 0.512150 Ga\n0.487850 0.517817 0.251819 Ga\n0.248181 0.512150 0.017817 Ga\n0.251819 0.487850 0.517817 Ga\n0.751819 0.012150 0.482183 Ga\n0.243635 0.233522 0.003288 Ga\n0.003288 0.243635 0.233522 Ga\n0.233522 0.003288 0.243635 Ga\n0.266478 0.996712 0.743635 Ga\n0.503288 0.256365 0.766478 Ga\n0.766478 0.503288 0.256365 Ga\n0.496712 0.756365 0.733522 Ga\n0.996712 0.743635 0.266478 Ga\n0.733522 0.496712 0.756365 Ga\n0.743635 0.266478 0.996712 Ga\n0.756365 0.733522 0.496712 Ga\n0.256365 0.766478 0.503288 Ga\n0.756365 0.766478 0.996712 Ga\n0.996712 0.756365 0.766478 Ga\n0.766478 0.996712 0.756365 Ga\n0.733522 0.003288 0.256365 Ga\n0.496712 0.743635 0.233522 Ga\n0.233522 0.496712 0.743635 Ga\n0.503288 0.243635 0.266478 Ga\n0.003288 0.256365 0.733522 Ga\n0.266478 0.503288 0.243635 Ga\n0.256365 0.733522 0.003288 Ga\n0.243635 0.266478 0.503288 Ga\n0.743635 0.233522 0.496712 Ga\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.252078 0.252078 0.252078 Sr\n0.247922 0.747922 0.752078 Sr\n0.752078 0.247922 0.747922 Sr\n0.747922 0.752078 0.247922 Sr\n0.747922 0.747922 0.747922 Sr\n0.752078 0.252078 0.247922 Sr\n0.247922 0.752078 0.252078 Sr\n0.252078 0.247922 0.752078 Sr\n0.373235 0.373235 0.373235 Sr\n0.126765 0.626765 0.873235 Sr\n0.873235 0.126765 0.626765 Sr\n0.626765 0.873235 0.126765 Sr\n0.626765 0.626765 0.626765 Sr\n0.873235 0.373235 0.126765 Sr\n0.126765 0.873235 0.373235 Sr\n0.373235 0.126765 0.873235 Sr\n0.136626 0.375164 0.121597 Sr\n0.121597 0.136626 0.375164 Sr\n0.375164 0.121597 0.136626 Sr\n0.124836 0.878403 0.636626 Sr\n0.621597 0.363374 0.624836 Sr\n0.624836 0.621597 0.363374 Sr\n0.378403 0.863374 0.875164 Sr\n0.878403 0.636626 0.124836 Sr\n0.875164 0.378403 0.863374 Sr\n0.636626 0.124836 0.878403 Sr\n0.863374 0.875164 0.378403 Sr\n0.363374 0.624836 0.621597 Sr\n0.863374 0.624836 0.878403 Sr\n0.878403 0.863374 0.624836 Sr\n0.624836 0.878403 0.863374 Sr\n0.875164 0.121597 0.363374 Sr\n0.378403 0.636626 0.375164 Sr\n0.375164 0.378403 0.636626 Sr\n0.621597 0.136626 0.124836 Sr\n0.121597 0.363374 0.875164 Sr\n0.124836 0.621597 0.136626 Sr\n0.363374 0.875164 0.121597 Sr\n0.136626 0.124836 0.621597 Sr\n0.636626 0.375164 0.378403 Sr\n0.378839 0.382747 0.123924 Sr\n0.123924 0.378839 0.382747 Sr\n0.382747 0.123924 0.378839 Sr\n0.117253 0.876076 0.878839 Sr\n0.623924 0.121161 0.617253 Sr\n0.617253 0.623924 0.121161 Sr\n0.376076 0.621161 0.882747 Sr\n0.876076 0.878839 0.117253 Sr\n0.882747 0.376076 0.621161 Sr\n0.878839 0.117253 0.876076 Sr\n0.621161 0.882747 0.376076 Sr\n0.121161 0.617253 0.623924 Sr\n0.621161 0.617253 0.876076 Sr\n0.876076 0.621161 0.617253 Sr\n0.617253 0.876076 0.621161 Sr\n0.882747 0.123924 0.121161 Sr\n0.376076 0.878839 0.382747 Sr\n0.382747 0.376076 0.878839 Sr\n0.623924 0.378839 0.117253 Sr\n0.123924 0.121161 0.882747 Sr\n0.117253 0.623924 0.378839 Sr\n0.121161 0.882747 0.123924 Sr\n0.378839 0.117253 0.623924 Sr\n0.878839 0.382747 0.376076 Sr\n",
"nsites": 264,
"nelements": 3,
"elements": [
"O",
"Ga",
"Sr"
],
"chemical_system": "Ga-O-Sr",
"density": 4.581512626860275,
"density_atomic": 0.06090591844716197,
"volume": 4334.554124309435,
"volume_molar": 9.88761176834468,
"formula_full": "Sr72 Ga48 O144",
"formula_reduced": "Sr3(GaO3)2",
"formula_anonymous": "A2B3C6",
"energy": -1723.40184463,
"energy_per_atom": -6.528037290265151,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1624.47384463,
"band_gap": 3.5,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.516000Z",
"spacegroup": 205
},
{
"id": "mp-1201432",
"created_at": "2022-09-04T14:41:25.008350Z",
"structure_string": "Sr30 Ti46 O122\n1.0\n-5.640911 0.026265 0.000000\n0.000000 0.000000 -23.406589\n0.141204 -30.111007 0.000000\nSr Ti O\n30 46 122\ndirect\n0.502404 -0.000000 0.190112 Sr\n0.497596 0.000000 0.809888 Sr\n0.509416 0.829419 0.188961 Sr\n0.509416 0.170581 0.188961 Sr\n0.490584 0.170581 0.811039 Sr\n0.490584 0.829419 0.811039 Sr\n0.492320 0.663458 0.195070 Sr\n0.492320 0.336542 0.195070 Sr\n0.507679 0.336542 0.804930 Sr\n0.507679 0.663458 0.804930 Sr\n0.491337 0.500000 0.194918 Sr\n0.508663 0.500000 0.805082 Sr\n-0.000298 0.000000 0.094351 Sr\n0.000298 -0.000000 0.905649 Sr\n0.001773 0.835976 0.091987 Sr\n0.001773 0.164024 0.091987 Sr\n0.998227 0.164024 0.908013 Sr\n0.998227 0.835976 0.908013 Sr\n0.998608 0.667266 0.089762 Sr\n0.998608 0.332734 0.089762 Sr\n0.001392 0.332734 0.910238 Sr\n0.001392 0.667266 0.910238 Sr\n0.998599 0.500000 0.089159 Sr\n0.001401 0.500000 0.910841 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.835361 -0.000000 Sr\n0.500000 0.164639 -0.000000 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O\n0.969087 0.169648 0.821491 O\n0.969087 0.830352 0.821491 O\n0.012862 0.663851 0.175987 O\n0.012862 0.336149 0.175987 O\n0.987138 0.336149 0.824013 O\n0.987138 0.663851 0.824013 O\n0.017065 0.500000 0.175214 O\n0.982935 0.500000 0.824786 O\n0.243001 0.922443 0.139567 O\n0.243001 0.077557 0.139567 O\n0.756999 0.077557 0.860433 O\n0.756999 0.922443 0.860433 O\n0.742578 0.917487 0.145621 O\n0.742578 0.082513 0.145621 O\n0.257422 0.082513 0.854379 O\n0.257422 0.917487 0.854379 O\n0.305637 0.745882 0.144930 O\n0.305637 0.254118 0.144930 O\n0.694363 0.254118 0.855070 O\n0.694363 0.745882 0.855070 O\n0.789762 0.750873 0.131884 O\n0.789762 0.249127 0.131884 O\n0.210238 0.249127 0.868116 O\n0.210238 0.750873 0.868116 O\n0.306632 0.582765 0.143875 O\n0.306632 0.417235 0.143875 O\n0.693368 0.417235 0.856125 O\n0.693368 0.582765 0.856125 O\n0.786455 0.582727 0.130344 O\n0.786455 0.417273 0.130344 O\n0.213545 0.417273 0.869656 O\n0.213545 0.582727 0.869656 O\n0.516025 -0.000000 0.093275 O\n0.483975 0.000000 0.906725 O\n0.497756 0.835062 0.095589 O\n0.497756 0.164938 0.095589 O\n0.502244 0.164938 0.904411 O\n0.502244 0.835062 0.904411 O\n0.507829 0.667404 0.089009 O\n0.507829 0.332596 0.089009 O\n0.492171 0.332596 0.910991 O\n0.492171 0.667404 0.910991 O\n0.503959 0.500000 0.088614 O\n0.496041 0.500000 0.911386 O\n0.261307 0.917863 0.045538 O\n0.261307 0.082138 0.045538 O\n0.738693 0.082138 0.954462 O\n0.738693 0.917863 0.954462 O\n0.762005 0.916517 0.049174 O\n0.762005 0.083483 0.049174 O\n0.237995 0.083483 0.950826 O\n0.237995 0.916517 0.950826 O\n0.226872 0.752795 0.051490 O\n0.226872 0.247205 0.051490 O\n0.773128 0.247205 0.948510 O\n0.773128 0.752795 0.948510 O\n0.726975 0.753294 0.041171 O\n0.726975 0.246706 0.041171 O\n0.273025 0.246706 0.958829 O\n0.273025 0.753294 0.958829 O\n0.226728 0.584241 0.050761 O\n0.226728 0.415759 0.050761 O\n0.773272 0.415759 0.949239 O\n0.773272 0.584241 0.949239 O\n0.730560 0.583986 0.040644 O\n0.730560 0.416014 0.040644 O\n0.269440 0.416014 0.959356 O\n0.269440 0.583986 0.959356 O\n-0.000000 0.000000 -0.000000 O\n-0.000000 0.835156 0.000000 O\n-0.000000 0.164844 -0.000000 O\n-0.000000 0.668818 -0.000000 O\n-0.000000 0.331182 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n",
"nsites": 198,
"nelements": 3,
"elements": [
"Sr",
"Ti",
"O"
],
"chemical_system": "O-Sr-Ti",
"density": 2.8328911403235133,
"density_atomic": 0.049803746770834274,
"volume": 3975.6045044376338,
"volume_molar": 12.091742389804786,
"formula_full": "Sr30 Ti46 O122",
"formula_reduced": "Sr15Ti23O61",
"formula_anonymous": "A15B23C61",
"energy": -1709.50005461,
"energy_per_atom": -8.633838659646464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1625.68605461,
"band_gap": 1.8439,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.167000Z",
"spacegroup": 10
}
]
}