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{
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{
"id": "mp-1268192",
"created_at": "2022-09-04T14:39:33.918273Z",
"structure_string": "Sr4 Ca28 Mn32 O88\n1.0\n10.898916 -0.027446 -0.078239\n-0.036373 15.607852 -0.009095\n-0.076348 -0.006804 10.843256\nSr Ca Mn O\n4 28 32 88\ndirect\n0.004177 0.117136 0.499536 Sr\n0.498072 0.387576 0.999844 Sr\n0.239961 0.388159 0.260763 Sr\n0.230766 0.116349 0.242595 Sr\n0.001382 0.108660 0.001418 Ca\n0.018339 0.627161 0.494959 Ca\n0.018489 0.627262 0.995990 Ca\n0.537000 0.126524 0.485331 Ca\n0.541602 0.125917 0.982565 Ca\n0.522633 0.625500 0.498137 Ca\n0.522168 0.625138 0.998875 Ca\n0.495246 0.392349 0.502825 Ca\n0.492240 0.857178 0.001259 Ca\n0.493827 0.856923 0.501554 Ca\n0.966546 0.387634 0.999298 Ca\n0.962910 0.386352 0.498124 Ca\n0.971117 0.872303 0.009094 Ca\n0.971446 0.873049 0.508614 Ca\n0.231009 0.395315 0.756409 Ca\n0.223852 0.871413 0.252849 Ca\n0.223587 0.870927 0.751186 Ca\n0.742309 0.392811 0.253229 Ca\n0.737123 0.389110 0.749626 Ca\n0.742818 0.861041 0.251964 Ca\n0.741703 0.861737 0.750063 Ca\n0.226148 0.111211 0.743547 Ca\n0.268951 0.629553 0.257760 Ca\n0.269435 0.629286 0.758275 Ca\n0.778760 0.118956 0.250139 Ca\n0.782867 0.119261 0.754818 Ca\n0.771439 0.625862 0.254050 Ca\n0.771209 0.625042 0.756705 Ca\n0.991196 0.991636 0.253841 Mn\n0.992423 0.991237 0.755155 Mn\n0.002185 0.503815 0.247911 Mn\n0.000679 0.503021 0.747934 Mn\n0.509977 0.982961 0.232399 Mn\n0.509254 0.983642 0.734950 Mn\n0.499914 0.506721 0.252376 Mn\n0.496894 0.505845 0.750596 Mn\n0.241826 0.994418 0.007855 Mn\n0.244312 0.994438 0.512801 Mn\n0.249604 0.506919 0.003795 Mn\n0.249140 0.506788 0.505820 Mn\n0.745183 0.996921 0.995366 Mn\n0.743003 0.998127 0.496325 Mn\n0.750335 0.504814 0.001603 Mn\n0.748238 0.504979 0.502770 Mn\n0.261632 0.240239 0.948879 Mn\n0.268089 0.240145 0.470596 Mn\n0.250516 0.752113 0.004710 Mn\n0.250949 0.752017 0.505247 Mn\n0.755979 0.249681 0.004958 Mn\n0.749287 0.251048 0.506306 Mn\n0.751033 0.747304 0.000844 Mn\n0.751237 0.746983 0.501528 Mn\n0.985517 0.255466 0.259169 Mn\n0.992294 0.255344 0.759790 Mn\n0.002134 0.748585 0.251351 Mn\n0.001783 0.748238 0.750928 Mn\n0.525566 0.257820 0.258764 Mn\n0.522167 0.255711 0.753103 Mn\n0.500221 0.746909 0.253719 Mn\n0.500261 0.746358 0.753801 Mn\n0.108331 0.776372 0.106028 O\n0.107955 0.776029 0.605594 O\n0.583728 0.251330 0.097096 O\n0.580242 0.258257 0.590877 O\n0.610921 0.765581 0.112279 O\n0.610832 0.764742 0.612393 O\n0.401913 0.207470 0.354997 O\n0.406367 0.199005 0.851010 O\n0.398014 0.729295 0.399587 O\n0.398124 0.729188 0.899769 O\n0.895307 0.242471 0.415470 O\n0.911726 0.237598 0.923558 O\n0.893137 0.728535 0.392728 O\n0.893297 0.728351 0.892579 O\n0.143006 0.242583 0.343048 O\n0.166728 0.249202 0.796597 O\n0.148476 0.735176 0.354638 O\n0.147754 0.734302 0.854657 O\n0.654468 0.216987 0.353288 O\n0.657556 0.221707 0.849785 O\n0.644847 0.726059 0.358204 O\n0.644307 0.725626 0.858184 O\n0.357891 0.774482 0.149057 O\n0.357994 0.773615 0.649492 O\n0.843355 0.275984 0.154907 O\n0.848019 0.274925 0.653303 O\n0.860239 0.767891 0.141458 O\n0.860598 0.768647 0.641318 O\n0.360465 0.488911 0.142393 O\n0.354289 0.488381 0.647091 O\n0.352537 0.992230 0.158791 O\n0.349487 0.992477 0.668972 O\n0.860349 0.483426 0.140203 O\n0.857524 0.481580 0.641801 O\n0.844422 0.977465 0.145268 O\n0.845973 0.979049 0.646994 O\n0.140536 0.009869 0.368493 O\n0.139676 0.011324 0.865189 O\n0.145947 0.520188 0.356364 O\n0.146600 0.519131 0.853967 O\n0.625494 0.030303 0.342896 O\n0.630480 0.028755 0.842332 O\n0.642964 0.522765 0.358959 O\n0.641668 0.518591 0.858014 O\n0.394359 0.516801 0.396967 O\n0.392740 0.520122 0.894343 O\n0.880492 0.014997 0.389650 O\n0.885932 0.014644 0.893927 O\n0.892586 0.517107 0.393393 O\n0.893902 0.518554 0.893121 O\n0.106898 0.479975 0.104388 O\n0.106016 0.476516 0.605043 O\n0.096992 0.982047 0.117519 O\n0.098432 0.979871 0.620096 O\n0.615092 0.489346 0.116520 O\n0.608292 0.487733 0.611674 O\n0.588173 0.991010 0.077637 O\n0.584994 0.991363 0.578657 O\n0.005810 0.379183 0.281512 O\n0.008492 0.378654 0.785877 O\n-0.000009 0.870332 0.291959 O\n0.000384 0.870571 0.793147 O\n0.500653 0.378912 0.277874 O\n0.495015 0.377414 0.769304 O\n0.517996 0.869517 0.291282 O\n0.518554 0.869169 0.790806 O\n0.486302 0.627817 0.213000 O\n0.486892 0.627108 0.711866 O\n0.994686 0.132429 0.216286 O\n0.000014 0.130353 0.727996 O\n0.994578 0.625124 0.212469 O\n0.993685 0.624423 0.711031 O\n0.237598 0.128690 0.016632 O\n0.254813 0.125425 0.531760 O\n0.236481 0.632344 0.040389 O\n0.236485 0.632002 0.540561 O\n0.750757 0.123801 0.036146 O\n0.746394 0.125595 0.541568 O\n0.744630 0.625726 0.037634 O\n0.744733 0.625140 0.540685 O\n0.282026 0.356033 0.497348 O\n0.267268 0.355754 0.985833 O\n0.281662 0.881172 0.464440 O\n0.279579 0.880805 0.961623 O\n0.740649 0.376815 0.468746 O\n0.746456 0.374981 0.966796 O\n0.748145 0.872745 0.466242 O\n0.749328 0.872803 0.963783 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.1761608367359715,
"density_atomic": 0.08241041510481865,
"volume": 1844.4270643057632,
"volume_molar": 7.307499607107157,
"formula_full": "Sr4 Ca28 Mn32 O88",
"formula_reduced": "SrCa7Mn8O22",
"formula_anonymous": "AB7C8D22",
"energy": -1172.40576886,
"energy_per_atom": -7.713195847763158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1058.57376886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 111.9999988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.461000Z",
"spacegroup": 1
},
{
"id": "mp-1196878",
"created_at": "2022-09-04T14:39:27.934879Z",
"structure_string": "P16 H80 N48 O8\n1.0\n14.783104 0.000000 0.000000\n0.000000 9.882808 0.000000\n-3.562818 0.000000 9.769842\nP H N O\n16 80 48 8\ndirect\n0.675152 0.763092 0.007947 P\n0.324848 0.263092 0.492053 P\n0.324848 0.236908 0.992053 P\n0.675152 0.736908 0.507947 P\n0.852537 0.815228 0.955527 P\n0.147463 0.315228 0.544473 P\n0.147463 0.184772 0.044473 P\n0.852537 0.684772 0.455527 P\n0.173010 0.702145 0.958456 P\n0.826990 0.202145 0.541544 P\n0.826990 0.297855 0.041544 P\n0.173010 0.797855 0.458456 P\n0.365449 0.692705 0.937232 P\n0.634551 0.192705 0.562768 P\n0.634551 0.307295 0.062768 P\n0.365449 0.807295 0.437232 P\n0.542274 0.895899 0.903304 H\n0.457726 0.395899 0.596696 H\n0.457726 0.104101 0.096696 H\n0.542274 0.604101 0.403304 H\n0.641039 0.960275 0.883944 H\n0.358961 0.460275 0.616056 H\n0.358961 0.039725 0.116056 H\n0.641039 0.539725 0.383944 H\n0.658793 0.554516 0.907515 H\n0.341207 0.054516 0.592485 H\n0.341207 0.445484 0.092485 H\n0.658793 0.945484 0.407515 H\n0.639641 0.680148 0.790766 H\n0.360359 0.180148 0.709234 H\n0.360359 0.319852 0.209234 H\n0.639641 0.819852 0.290766 H\n0.765331 0.900878 0.748156 H\n0.234669 0.400878 0.751844 H\n0.234669 0.099122 0.251844 H\n0.765331 0.599122 0.248156 H\n0.818849 0.028622 0.860170 H\n0.181151 0.528622 0.639830 H\n0.181151 0.971378 0.139830 H\n0.818849 0.471378 0.360170 H\n0.973903 0.824014 0.160377 H\n0.026097 0.324014 0.339623 H\n0.026097 0.175986 0.839623 H\n0.973903 0.675986 0.660377 H\n0.014771 0.863160 0.034135 H\n0.985229 0.363160 0.465865 H\n0.985229 0.136840 0.965865 H\n0.014771 0.636840 0.534135 H\n0.856543 0.586718 0.916425 H\n0.143457 0.086718 0.583575 H\n0.143457 0.413282 0.083575 H\n0.856543 0.913282 0.416425 H\n0.834824 0.679284 0.765738 H\n0.165176 0.179284 0.734262 H\n0.165176 0.320716 0.234262 H\n0.834824 0.820716 0.265738 H\n0.139954 0.794519 0.740477 H\n0.860046 0.294519 0.759523 H\n0.860046 0.205481 0.259523 H\n0.139954 0.705481 0.240477 H\n0.124004 0.908811 0.854885 H\n0.875996 0.408811 0.645115 H\n0.875996 0.091189 0.145115 H\n0.124004 0.591189 0.354885 H\n0.105525 0.506455 0.853633 H\n0.894475 0.006455 0.646367 H\n0.894475 0.493545 0.146367 H\n0.105525 0.993545 0.353633 H\n0.030093 0.590550 0.914412 H\n0.969907 0.090550 0.585588 H\n0.969907 0.409450 0.085588 H\n0.030093 0.909450 0.414412 H\n0.357169 0.920276 0.896667 H\n0.642831 0.420276 0.603333 H\n0.642831 0.079724 0.103333 H\n0.357169 0.579724 0.396667 H\n0.305448 0.828883 0.750305 H\n0.694552 0.328883 0.749695 H\n0.694552 0.171117 0.249695 H\n0.305448 0.671117 0.250305 H\n0.517528 0.734794 0.102779 H\n0.482472 0.234794 0.397221 H\n0.482472 0.265206 0.897221 H\n0.517528 0.765206 0.602779 H\n0.423359 0.754490 0.165504 H\n0.576641 0.254490 0.334496 H\n0.576641 0.245510 0.834496 H\n0.423359 0.745510 0.665504 H\n0.394555 0.481720 0.871270 H\n0.605445 0.981720 0.628730 H\n0.605445 0.518280 0.128730 H\n0.394555 0.018280 0.371270 H\n0.476050 0.595304 0.855188 H\n0.523950 0.095304 0.644812 H\n0.523950 0.404696 0.144812 H\n0.476050 0.904696 0.355188 H\n0.615197 0.908062 0.949062 N\n0.384803 0.408062 0.550938 N\n0.384803 0.091938 0.050938 N\n0.615197 0.591938 0.449062 N\n0.630850 0.649833 0.880378 N\n0.369150 0.149833 0.619622 N\n0.369150 0.350167 0.119622 N\n0.630850 0.850167 0.380378 N\n0.788003 0.796774 0.050687 N\n0.211997 0.296774 0.449313 N\n0.211997 0.203226 0.949313 N\n0.788003 0.703226 0.550687 N\n0.822691 0.929400 0.832216 N\n0.177309 0.429400 0.667784 N\n0.177309 0.070600 0.167784 N\n0.822691 0.570600 0.332216 N\n0.956648 0.867767 0.066134 N\n0.043352 0.367767 0.433866 N\n0.043352 0.132233 0.933866 N\n0.956648 0.632233 0.566134 N\n0.862211 0.677213 0.870945 N\n0.137789 0.177213 0.629055 N\n0.137789 0.322787 0.129055 N\n0.862211 0.822787 0.370945 N\n0.124569 0.809619 0.828747 N\n0.875431 0.309619 0.671253 N\n0.875431 0.190381 0.171253 N\n0.124569 0.690381 0.328747 N\n0.100627 0.565084 0.932112 N\n0.899373 0.065084 0.567888 N\n0.899373 0.434916 0.067888 N\n0.100627 0.934916 0.432112 N\n0.271487 0.633588 0.956228 N\n0.728513 0.133588 0.543772 N\n0.728513 0.366412 0.043772 N\n0.271487 0.866412 0.456228 N\n0.358867 0.832543 0.844425 N\n0.641133 0.332543 0.655575 N\n0.641133 0.167457 0.155575 N\n0.358867 0.667457 0.344425 N\n0.445713 0.722854 0.088486 N\n0.554287 0.222854 0.411514 N\n0.554287 0.277146 0.911514 N\n0.445713 0.777146 0.588486 N\n0.406035 0.580846 0.850962 N\n0.593965 0.080846 0.649038 N\n0.593965 0.419154 0.149038 N\n0.406035 0.919154 0.350962 N\n0.649651 0.710807 0.128701 O\n0.350349 0.210807 0.371299 O\n0.350349 0.289193 0.871299 O\n0.649651 0.789193 0.628701 O\n0.174119 0.772559 0.088583 O\n0.825881 0.272559 0.411417 O\n0.825881 0.227441 0.911417 O\n0.174119 0.727441 0.588583 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P",
"density": 1.6014077991482383,
"density_atomic": 0.10649030167851782,
"volume": 1427.3600281354336,
"volume_molar": 5.655107239887593,
"formula_full": "P16 H80 N48 O8",
"formula_reduced": "P2H10N6O",
"formula_anonymous": "AB2C6D10",
"energy": -897.55253278,
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"energy_above_hull": null,
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"energy_uncorrected": -874.72853278,
"band_gap": 4.4309,
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"total_magnetization": 0.3045289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.932000Z",
"spacegroup": 14
},
{
"id": "mp-1198652",
"created_at": "2022-09-04T14:41:06.608804Z",
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"updated_at": "2021-11-28T01:34:59.042000Z",
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{
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{
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"elements": [
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{
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{
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{
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"structure_string": "Li96 Si56\n1.0\n8.531238 0.000000 0.000000\n0.000000 14.312682 0.000000\n0.000000 0.000000 19.622662\nLi Si\n96 56\ndirect\n0.661751 0.834148 0.250000 Li\n0.161751 0.665852 0.250000 Li\n0.838249 0.334148 0.750000 Li\n0.338249 0.165852 0.750000 Li\n0.613080 0.631190 0.250000 Li\n0.113080 0.868810 0.250000 Li\n0.886920 0.131190 0.750000 Li\n0.386920 0.368810 0.750000 Li\n0.496279 0.472434 0.375000 Li\n0.996279 0.027566 0.125000 Li\n0.003721 0.972434 0.625000 Li\n0.503721 0.527566 0.875000 Li\n0.503721 0.527566 0.625000 Li\n0.003721 0.972434 0.875000 Li\n0.996279 0.027566 0.375000 Li\n0.496279 0.472434 0.125000 Li\n0.842441 0.494911 0.388345 Li\n0.342441 0.005089 0.111655 Li\n0.657559 0.994911 0.611655 Li\n0.157559 0.505089 0.888345 Li\n0.157559 0.505089 0.611655 Li\n0.657559 0.994911 0.888345 Li\n0.342441 0.005089 0.388345 Li\n0.842441 0.494911 0.111655 Li\n0.877105 0.659589 0.165647 Li\n0.377105 0.840411 0.334353 Li\n0.622895 0.159589 0.834353 Li\n0.122895 0.340411 0.665647 Li\n0.122895 0.340411 0.834353 Li\n0.622895 0.159589 0.665647 Li\n0.377105 0.840411 0.165647 Li\n0.877105 0.659589 0.334353 Li\n0.370439 0.934319 0.972197 Li\n0.870439 0.565681 0.527803 Li\n0.129561 0.434319 0.027803 Li\n0.629561 0.065681 0.472197 Li\n0.629561 0.065681 0.027803 Li\n0.129561 0.434319 0.472197 Li\n0.870439 0.565681 0.972197 Li\n0.370439 0.934319 0.527803 Li\n0.630432 0.263484 0.112699 Li\n0.130432 0.236516 0.387301 Li\n0.869568 0.763484 0.887301 Li\n0.369568 0.736516 0.612699 Li\n0.369568 0.736516 0.887301 Li\n0.869568 0.763484 0.612699 Li\n0.130432 0.236516 0.112699 Li\n0.630432 0.263484 0.387301 Li\n0.366860 0.567358 0.995146 Li\n0.866860 0.932642 0.504854 Li\n0.133140 0.067358 0.004854 Li\n0.633140 0.432642 0.495146 Li\n0.633140 0.432642 0.004854 Li\n0.133140 0.067358 0.495146 Li\n0.866860 0.932642 0.995146 Li\n0.366860 0.567358 0.504854 Li\n0.371822 0.638839 0.145063 Li\n0.871822 0.861161 0.354937 Li\n0.128178 0.138839 0.854937 Li\n0.628178 0.361161 0.645063 Li\n0.628178 0.361161 0.854937 Li\n0.128178 0.138839 0.645063 Li\n0.871822 0.861161 0.145063 Li\n0.371822 0.638839 0.354937 Li\n0.870491 0.743668 0.031570 Li\n0.370491 0.756332 0.468430 Li\n0.629509 0.243668 0.968430 Li\n0.129509 0.256332 0.531570 Li\n0.129509 0.256332 0.968430 Li\n0.629509 0.243668 0.531570 Li\n0.370491 0.756332 0.031570 Li\n0.870491 0.743668 0.468430 Li\n0.137915 0.477849 0.328636 Li\n0.637915 0.022151 0.171364 Li\n0.362085 0.977849 0.671364 Li\n0.862085 0.522151 0.828636 Li\n0.862085 0.522151 0.671364 Li\n0.362085 0.977849 0.828636 Li\n0.637915 0.022151 0.328636 Li\n0.137915 0.477849 0.171364 Li\n0.862649 0.162568 0.311093 Li\n0.362649 0.337432 0.188907 Li\n0.637351 0.662568 0.688907 Li\n0.137351 0.837432 0.811093 Li\n0.137351 0.837432 0.688907 Li\n0.637351 0.662568 0.811093 Li\n0.362649 0.337432 0.311093 Li\n0.862649 0.162568 0.188907 Li\n0.608819 0.843372 0.812806 Li\n0.108819 0.656628 0.687194 Li\n0.891181 0.343372 0.187194 Li\n0.391181 0.156628 0.312806 Li\n0.391181 0.156628 0.187194 Li\n0.891181 0.343372 0.312806 Li\n0.108819 0.656628 0.812806 Li\n0.608819 0.843372 0.687194 Li\n0.615657 0.492192 0.750000 Si\n0.115657 0.007808 0.750000 Si\n0.884343 0.992192 0.250000 Si\n0.384343 0.507808 0.250000 Si\n0.122276 0.488039 0.750000 Si\n0.622276 0.011961 0.750000 Si\n0.377724 0.988039 0.250000 Si\n0.877724 0.511961 0.250000 Si\n0.371789 0.735461 0.750000 Si\n0.871789 0.764539 0.750000 Si\n0.128211 0.235461 0.250000 Si\n0.628211 0.264539 0.250000 Si\n0.367024 0.569558 0.750000 Si\n0.867024 0.930442 0.750000 Si\n0.132976 0.069558 0.250000 Si\n0.632976 0.430442 0.250000 Si\n0.123876 0.751950 0.367843 Si\n0.623876 0.748050 0.132157 Si\n0.376124 0.251950 0.632157 Si\n0.876124 0.248050 0.867843 Si\n0.876124 0.248050 0.632157 Si\n0.376124 0.251950 0.867843 Si\n0.623876 0.748050 0.367843 Si\n0.123876 0.751950 0.132157 Si\n0.106531 0.614015 0.434983 Si\n0.606531 0.885985 0.065017 Si\n0.393469 0.114015 0.565017 Si\n0.893469 0.385985 0.934983 Si\n0.893469 0.385985 0.565017 Si\n0.393469 0.114015 0.934983 Si\n0.606531 0.885985 0.434983 Si\n0.106531 0.614015 0.065017 Si\n0.117767 0.666445 0.550609 Si\n0.617767 0.833555 0.949391 Si\n0.382233 0.166445 0.449391 Si\n0.882233 0.333555 0.050609 Si\n0.882233 0.333555 0.449391 Si\n0.382233 0.166445 0.050609 Si\n0.617767 0.833555 0.550609 Si\n0.117767 0.666445 0.949391 Si\n0.119922 0.831416 0.553142 Si\n0.619922 0.668584 0.946858 Si\n0.380078 0.331416 0.446858 Si\n0.880078 0.168584 0.053142 Si\n0.880078 0.168584 0.446858 Si\n0.380078 0.331416 0.053142 Si\n0.619922 0.668584 0.553142 Si\n0.119922 0.831416 0.946858 Si\n0.131146 0.885834 0.439174 Si\n0.631146 0.614166 0.060826 Si\n0.368854 0.385834 0.560826 Si\n0.868854 0.114166 0.939174 Si\n0.868854 0.114166 0.560826 Si\n0.368854 0.385834 0.939174 Si\n0.631146 0.614166 0.439174 Si\n0.131146 0.885834 0.060826 Si\n",
"nsites": 152,
"nelements": 2,
"elements": [
"Li",
"Si"
],
"chemical_system": "Li-Si",
"density": 1.5518017566806515,
"density_atomic": 0.06343845313004094,
"volume": 2396.023113748043,
"volume_molar": 9.492887141581715,
"formula_full": "Li96 Si56",
"formula_reduced": "Li12Si7",
"formula_anonymous": "A7B12",
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"updated_at": "2021-11-28T01:37:17.878000Z",
"spacegroup": 62
},
{
"id": "mp-1247692",
"created_at": "2022-09-04T14:46:54.850176Z",
"structure_string": "Sr12 Ca20 Mn32 O88\n1.0\n10.931451 -0.034680 -0.083093\n-0.046609 15.706559 0.003508\n-0.081118 0.001648 10.902846\nSr Ca Mn O\n12 20 32 88\ndirect\n0.000422 0.115311 0.498518 Sr\n0.000414 0.115573 0.998198 Sr\n0.007737 0.626969 0.497542 Sr\n0.499392 0.387922 0.002027 Sr\n0.498340 0.387664 0.502500 Sr\n0.499416 0.862786 0.000923 Sr\n0.239729 0.389284 0.256274 Sr\n0.239247 0.388900 0.754970 Sr\n0.233659 0.871302 0.251973 Sr\n0.232334 0.113748 0.244564 Sr\n0.231159 0.114925 0.747404 Sr\n0.261234 0.628736 0.254182 Sr\n0.014627 0.626957 0.995836 Ca\n0.538953 0.127072 0.485767 Ca\n0.540314 0.126777 0.985978 Ca\n0.519381 0.625128 0.497132 Ca\n0.521148 0.625244 0.998305 Ca\n0.495776 0.855953 0.502037 Ca\n0.965081 0.387491 0.998597 Ca\n0.965599 0.388167 0.495738 Ca\n0.974036 0.871363 0.008891 Ca\n0.971943 0.871358 0.506431 Ca\n0.222843 0.870233 0.749947 Ca\n0.747795 0.394084 0.254500 Ca\n0.746812 0.393403 0.751645 Ca\n0.750130 0.859350 0.254706 Ca\n0.745729 0.859813 0.751371 Ca\n0.269896 0.628588 0.759197 Ca\n0.777291 0.116832 0.249915 Ca\n0.777943 0.117163 0.752486 Ca\n0.763635 0.625853 0.252482 Ca\n0.768430 0.625602 0.754616 Ca\n0.992261 0.991699 0.254124 Mn\n0.990860 0.990019 0.753784 Mn\n-0.000454 0.502455 0.246227 Mn\n0.001409 0.503078 0.749537 Mn\n0.514190 0.984158 0.235610 Mn\n0.510794 0.983248 0.731591 Mn\n0.499804 0.506316 0.250497 Mn\n0.499755 0.507027 0.750106 Mn\n0.241728 0.994302 0.007402 Mn\n0.243494 0.994209 0.513509 Mn\n0.249078 0.507058 0.002071 Mn\n0.248252 0.507955 0.505662 Mn\n0.747939 0.998179 0.996470 Mn\n0.743900 0.997628 0.496516 Mn\n0.749591 0.505131 0.001579 Mn\n0.747731 0.504540 0.502152 Mn\n0.262838 0.240800 0.963977 Mn\n0.263388 0.239059 0.464172 Mn\n0.250594 0.750663 0.999902 Mn\n0.250201 0.751990 0.507840 Mn\n0.752345 0.250905 0.005513 Mn\n0.751448 0.250247 0.506481 Mn\n0.752248 0.747062 0.000911 Mn\n0.748693 0.747652 0.501289 Mn\n0.985155 0.254959 0.259603 Mn\n0.985192 0.256253 0.759564 Mn\n0.000077 0.749063 0.249810 Mn\n0.001638 0.748501 0.752201 Mn\n0.527866 0.258136 0.257895 Mn\n0.527102 0.258597 0.758415 Mn\n0.501585 0.745916 0.253295 Mn\n0.500612 0.745412 0.752038 Mn\n0.107992 0.770703 0.104115 O\n0.107651 0.776004 0.608641 O\n0.585745 0.250375 0.098324 O\n0.584567 0.250340 0.598921 O\n0.617710 0.763331 0.118079 O\n0.611146 0.762003 0.611222 O\n0.404940 0.211442 0.358147 O\n0.405200 0.212483 0.860459 O\n0.397148 0.732102 0.398487 O\n0.397750 0.728041 0.894472 O\n0.898045 0.243423 0.415797 O\n0.899050 0.244048 0.915813 O\n0.884095 0.735156 0.385248 O\n0.892911 0.730519 0.892792 O\n0.147781 0.244177 0.333079 O\n0.147777 0.246258 0.831897 O\n0.140770 0.739715 0.361165 O\n0.148802 0.736984 0.851285 O\n0.655152 0.216927 0.354215 O\n0.655526 0.217278 0.853963 O\n0.641184 0.726658 0.361186 O\n0.643802 0.727224 0.859094 O\n0.362608 0.766373 0.142243 O\n0.357862 0.771390 0.649596 O\n0.847084 0.276226 0.150984 O\n0.847890 0.276723 0.650973 O\n0.863153 0.768473 0.137054 O\n0.861788 0.766759 0.639216 O\n0.361529 0.491734 0.138771 O\n0.360635 0.491127 0.640998 O\n0.361638 0.996241 0.152358 O\n0.352682 0.992948 0.665557 O\n0.860913 0.482699 0.136638 O\n0.861538 0.484428 0.637574 O\n0.849172 0.978360 0.143585 O\n0.845408 0.977549 0.644357 O\n0.139998 0.008252 0.369524 O\n0.137330 0.008000 0.866693 O\n0.139895 0.513124 0.360586 O\n0.145498 0.517232 0.854674 O\n0.626918 0.029635 0.347650 O\n0.623230 0.027865 0.846513 O\n0.638802 0.520183 0.361298 O\n0.641400 0.521101 0.859625 O\n0.390133 0.515286 0.391578 O\n0.392272 0.517469 0.891131 O\n0.879405 0.012873 0.388810 O\n0.879944 0.013076 0.887409 O\n0.884380 0.510090 0.385527 O\n0.891624 0.515798 0.892599 O\n0.107342 0.482084 0.104659 O\n0.106354 0.480019 0.607081 O\n0.100903 0.983122 0.120027 O\n0.098503 0.980106 0.619870 O\n0.616552 0.490324 0.116500 O\n0.615313 0.490898 0.616019 O\n0.598521 0.999151 0.087879 O\n0.586989 0.993685 0.579234 O\n0.004150 0.377238 0.277410 O\n0.002107 0.379348 0.782190 O\n0.993730 0.872003 0.287973 O\n0.997379 0.869808 0.791780 O\n0.499870 0.378206 0.267221 O\n0.500531 0.378913 0.767624 O\n0.512492 0.870455 0.288342 O\n0.520198 0.868487 0.777726 O\n0.496005 0.626885 0.214311 O\n0.489424 0.626895 0.712011 O\n0.993831 0.130877 0.226659 O\n0.993966 0.132235 0.725879 O\n0.993598 0.624376 0.216956 O\n0.992257 0.624781 0.723820 O\n0.249214 0.126556 0.018301 O\n0.253999 0.125399 0.521830 O\n0.235452 0.630690 0.025735 O\n0.240952 0.632368 0.538863 O\n0.754934 0.125707 0.035607 O\n0.751257 0.124295 0.539218 O\n0.746802 0.625449 0.036347 O\n0.748954 0.625622 0.535399 O\n0.269258 0.352183 0.504179 O\n0.268915 0.354862 0.001852 O\n0.282148 0.881199 0.475131 O\n0.273034 0.879868 0.963924 O\n0.740334 0.374547 0.470559 O\n0.741836 0.375919 0.967598 O\n0.744610 0.873769 0.467747 O\n0.747515 0.873418 0.965973 O\n",
"nsites": 152,
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"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.452389549635424,
"density_atomic": 0.0812032683003635,
"volume": 1871.845840462552,
"volume_molar": 7.416131008082889,
"formula_full": "Sr12 Ca20 Mn32 O88",
"formula_reduced": "Sr3Ca5Mn8O22",
"formula_anonymous": "A3B5C8D22",
"energy": -1167.81099099,
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"updated_at": "2021-11-28T01:37:40.668000Z",
"spacegroup": 1
},
{
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},
{
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}