HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=111",
"results": [
{
"id": "mp-24079",
"created_at": "2022-09-04T14:42:22.000140Z",
"structure_string": "Mg32 P16 H16 O80\n1.0\n13.012617 0.000000 0.000000\n0.000000 9.792624 0.000000\n0.000000 3.865149 11.582158\nMg P H O\n32 16 16 80\ndirect\n0.927359 0.550721 0.084352 Mg\n0.427359 0.449279 0.415648 Mg\n0.072641 0.449279 0.915648 Mg\n0.572641 0.550721 0.584352 Mg\n0.930641 0.470563 0.398780 Mg\n0.430641 0.529437 0.101220 Mg\n0.069359 0.529437 0.601220 Mg\n0.569359 0.470563 0.898780 Mg\n0.820150 0.042825 0.077915 Mg\n0.320150 0.957175 0.422085 Mg\n0.179850 0.957175 0.922085 Mg\n0.679850 0.042825 0.577915 Mg\n0.823021 0.970120 0.390856 Mg\n0.323021 0.029880 0.109144 Mg\n0.176979 0.029880 0.609144 Mg\n0.676979 0.970120 0.890856 Mg\n0.978867 0.190933 0.811948 Mg\n0.478867 0.809067 0.688052 Mg\n0.021133 0.809067 0.188052 Mg\n0.521133 0.190933 0.311948 Mg\n0.998740 0.786367 0.696582 Mg\n0.498740 0.213633 0.803418 Mg\n0.001260 0.213633 0.303418 Mg\n0.501260 0.786367 0.196582 Mg\n0.769187 0.305014 0.682222 Mg\n0.269187 0.694986 0.817778 Mg\n0.230813 0.694986 0.317778 Mg\n0.730813 0.305014 0.182222 Mg\n0.749283 0.708457 0.805180 Mg\n0.249283 0.291543 0.694820 Mg\n0.250717 0.291543 0.194820 Mg\n0.750717 0.708457 0.305180 Mg\n0.922669 0.114525 0.574810 P\n0.422669 0.885475 0.925190 P\n0.077331 0.885475 0.425190 P\n0.577331 0.114525 0.074810 P\n0.929526 0.878899 0.925232 P\n0.429526 0.121101 0.574768 P\n0.070474 0.121101 0.074768 P\n0.570474 0.878899 0.425232 P\n0.825447 0.381535 0.925382 P\n0.325447 0.618465 0.574618 P\n0.174553 0.618465 0.074618 P\n0.674553 0.381535 0.425382 P\n0.821261 0.620432 0.577629 P\n0.321261 0.379568 0.922371 P\n0.178739 0.379568 0.422371 P\n0.678739 0.620432 0.077629 P\n0.040139 0.460115 0.240657 H\n0.540139 0.539885 0.259343 H\n0.959861 0.539885 0.759343 H\n0.459861 0.460115 0.740657 H\n0.921884 0.727331 0.364294 H\n0.421884 0.272669 0.135706 H\n0.078116 0.272669 0.635706 H\n0.578116 0.727331 0.864294 H\n0.829688 0.229066 0.355520 H\n0.329688 0.770934 0.144480 H\n0.170312 0.770934 0.644480 H\n0.670312 0.229066 0.855520 H\n0.709881 0.959730 0.236174 H\n0.209881 0.040270 0.263826 H\n0.290119 0.040270 0.763826 H\n0.790119 0.959730 0.736174 H\n0.885975 0.169608 0.675603 O\n0.385975 0.830392 0.824397 O\n0.114025 0.830392 0.324397 O\n0.614025 0.169608 0.175603 O\n0.952856 0.243657 0.468390 O\n0.452856 0.756343 0.031610 O\n0.047144 0.756343 0.531610 O\n0.547144 0.243657 0.968390 O\n0.984467 0.986398 0.379288 O\n0.484467 0.013602 0.120712 O\n0.015533 0.013602 0.620712 O\n0.515533 0.986398 0.879288 O\n0.835091 0.027456 0.541519 O\n0.335091 0.972544 0.958481 O\n0.164909 0.972544 0.458481 O\n0.664909 0.027456 0.041519 O\n0.906716 0.799191 0.836976 O\n0.406716 0.200809 0.663024 O\n0.093284 0.200809 0.163024 O\n0.593284 0.799191 0.336976 O\n0.947605 0.767468 0.047131 O\n0.447605 0.232532 0.452869 O\n0.052395 0.232532 0.952869 O\n0.552395 0.767468 0.547131 O\n0.974395 0.022604 0.114851 O\n0.474395 0.977396 0.385149 O\n0.025605 0.977396 0.885149 O\n0.525605 0.022604 0.614851 O\n0.839905 0.982061 0.932546 O\n0.339905 0.017939 0.567454 O\n0.160095 0.017939 0.067454 O\n0.660095 0.982061 0.432546 O\n0.858184 0.318838 0.828002 O\n0.358184 0.681162 0.671998 O\n0.141816 0.681162 0.171998 O\n0.641816 0.318838 0.328002 O\n0.797186 0.258485 0.037793 O\n0.297186 0.741515 0.462207 O\n0.202814 0.741515 0.962207 O\n0.702814 0.258485 0.537793 O\n0.767945 0.482119 0.382752 O\n0.267945 0.517881 0.117248 O\n0.232055 0.517881 0.617248 O\n0.732055 0.482119 0.882752 O\n0.916087 0.467505 0.953145 O\n0.416087 0.532495 0.546855 O\n0.083913 0.532495 0.046855 O\n0.583913 0.467505 0.453145 O\n0.846751 0.688593 0.673221 O\n0.346751 0.311407 0.826779 O\n0.153249 0.311407 0.326779 O\n0.653249 0.688593 0.173221 O\n0.797513 0.741898 0.463588 O\n0.297513 0.258102 0.036412 O\n0.202487 0.258102 0.536412 O\n0.702487 0.741898 0.963588 O\n0.773744 0.518954 0.117726 O\n0.273744 0.481046 0.382274 O\n0.226256 0.481046 0.882274 O\n0.726256 0.518954 0.617726 O\n0.909984 0.521584 0.559594 O\n0.409984 0.478416 0.940406 O\n0.090016 0.478416 0.440406 O\n0.590016 0.521584 0.059594 O\n0.967508 0.432978 0.245161 O\n0.467508 0.567022 0.254839 O\n0.032492 0.567022 0.754839 O\n0.532492 0.432978 0.745161 O\n0.917498 0.688321 0.299907 O\n0.417498 0.311679 0.200093 O\n0.082502 0.311679 0.700093 O\n0.582502 0.688321 0.799907 O\n0.837461 0.189316 0.291928 O\n0.337461 0.810684 0.208072 O\n0.162539 0.810684 0.708072 O\n0.662539 0.189316 0.791928 O\n0.781396 0.927483 0.240683 O\n0.281396 0.072517 0.259317 O\n0.218604 0.072517 0.759317 O\n0.718604 0.927483 0.740683 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-O-P",
"density": 2.890885267349271,
"density_atomic": 0.09756842175798548,
"volume": 1475.8873558207815,
"volume_molar": 6.17222319628955,
"formula_full": "Mg32 P16 H16 O80",
"formula_reduced": "Mg2PHO5",
"formula_anonymous": "ABC2D5",
"energy": -984.22009029,
"energy_per_atom": -6.834861738125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -929.26009029,
"band_gap": 5.266400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.84e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.629000Z",
"spacegroup": 14
},
{
"id": "mp-1204443",
"created_at": "2022-09-04T14:44:00.852538Z",
"structure_string": "P4 H72 Pt4 C24 S12 Br4 F24\n1.0\n25.031113 0.000000 0.000000\n0.000000 8.721959 0.000000\n0.000000 2.224818 8.687962\nP H Pt C S Br F\n4 72 4 24 12 4 24\ndirect\n0.337055 0.993735 0.027913 P\n0.837055 0.506265 0.972087 P\n0.662945 0.006265 0.972087 P\n0.162945 0.493735 0.027913 P\n0.487087 0.044540 0.669745 H\n0.987087 0.455460 0.330255 H\n0.512913 0.955460 0.330255 H\n0.012913 0.544540 0.669745 H\n0.526307 0.062976 0.832114 H\n0.026307 0.437024 0.167886 H\n0.473693 0.937024 0.167886 H\n0.973693 0.562976 0.832114 H\n0.453906 0.060870 0.843796 H\n0.953906 0.439130 0.156204 H\n0.546094 0.939130 0.156204 H\n0.046094 0.560870 0.843796 H\n0.423555 0.784944 0.559925 H\n0.923555 0.715056 0.440075 H\n0.576445 0.215056 0.440075 H\n0.076445 0.284944 0.559925 H\n0.355027 0.755360 0.513805 H\n0.855027 0.744640 0.486195 H\n0.644973 0.244640 0.486195 H\n0.144973 0.255360 0.513805 H\n0.371087 0.821986 0.683746 H\n0.871087 0.678014 0.316254 H\n0.628913 0.178014 0.316254 H\n0.128913 0.321986 0.683746 H\n0.504552 0.490937 0.848316 H\n0.004552 0.009063 0.151684 H\n0.495448 0.509063 0.151684 H\n0.995448 0.990937 0.848316 H\n0.464574 0.324690 0.950256 H\n0.964574 0.175310 0.049744 H\n0.535426 0.675310 0.049744 H\n0.035426 0.824690 0.950256 H\n0.535492 0.302483 0.926771 H\n0.035492 0.197517 0.073229 H\n0.464508 0.697517 0.073229 H\n0.964508 0.802483 0.926771 H\n0.319883 0.398534 0.871905 H\n0.819883 0.101466 0.128095 H\n0.680117 0.601466 0.128095 H\n0.180117 0.898534 0.871905 H\n0.312933 0.608179 0.853545 H\n0.812933 0.891821 0.146455 H\n0.687067 0.391821 0.146455 H\n0.187067 0.108179 0.853545 H\n0.294416 0.525522 0.696548 H\n0.794416 0.974478 0.303452 H\n0.705584 0.474478 0.303452 H\n0.205584 0.025522 0.696548 H\n0.360289 0.605074 0.191548 H\n0.860289 0.894926 0.808452 H\n0.639711 0.394926 0.808452 H\n0.139711 0.105074 0.191548 H\n0.364645 0.396223 0.197737 H\n0.864645 0.103777 0.802263 H\n0.635355 0.603777 0.802263 H\n0.135355 0.896223 0.197737 H\n0.300547 0.494636 0.181028 H\n0.800547 0.005364 0.818972 H\n0.699453 0.505364 0.818972 H\n0.199453 0.994636 0.181028 H\n0.289212 0.217047 0.586607 H\n0.789212 0.282953 0.413393 H\n0.710788 0.782953 0.413393 H\n0.210788 0.717047 0.586607 H\n0.261390 0.282365 0.394269 H\n0.761390 0.217635 0.605731 H\n0.738610 0.717635 0.605731 H\n0.238610 0.782365 0.394269 H\n0.323200 0.173242 0.424964 H\n0.823200 0.326758 0.575036 H\n0.676800 0.826758 0.575036 H\n0.176800 0.673242 0.424964 H\n0.412096 0.386853 0.567909 Pt\n0.912096 0.113147 0.432091 Pt\n0.587904 0.613147 0.432091 Pt\n0.087904 0.886853 0.567909 Pt\n0.488870 0.095928 0.769265 C\n0.988870 0.404072 0.230735 C\n0.511130 0.904072 0.230735 C\n0.011130 0.595928 0.769265 C\n0.383917 0.748241 0.607399 C\n0.883917 0.751759 0.392601 C\n0.616083 0.251759 0.392601 C\n0.116083 0.248241 0.607399 C\n0.499063 0.362443 0.874700 C\n0.999063 0.137557 0.125300 C\n0.500937 0.637557 0.125300 C\n0.000937 0.862443 0.874700 C\n0.322093 0.516661 0.792936 C\n0.822093 0.983339 0.207064 C\n0.677907 0.483339 0.207064 C\n0.177907 0.016661 0.792936 C\n0.340946 0.489102 0.228972 C\n0.840946 0.010898 0.771028 C\n0.659054 0.510898 0.771028 C\n0.159054 0.989102 0.228972 C\n0.297966 0.259091 0.463125 C\n0.797966 0.240909 0.536875 C\n0.702034 0.740909 0.536875 C\n0.202034 0.759091 0.463125 C\n0.492336 0.308077 0.694383 S\n0.992336 0.191923 0.305617 S\n0.507664 0.691923 0.305617 S\n0.007664 0.808077 0.694383 S\n0.390153 0.548678 0.726326 S\n0.890153 0.951322 0.273674 S\n0.609847 0.451322 0.273674 S\n0.109847 0.048678 0.726326 S\n0.332348 0.446266 0.434794 S\n0.832348 0.053734 0.565206 S\n0.667652 0.553734 0.565206 S\n0.167652 0.946266 0.434794 S\n0.442838 0.225785 0.392666 Br\n0.942838 0.274215 0.607334 Br\n0.557162 0.774215 0.607334 Br\n0.057162 0.725785 0.392666 Br\n0.384673 0.126004 0.020433 F\n0.884673 0.373996 0.979567 F\n0.615327 0.873996 0.979567 F\n0.115327 0.626004 0.020433 F\n0.381541 0.874074 0.978830 F\n0.881541 0.625926 0.021170 F\n0.618459 0.125926 0.021170 F\n0.118459 0.374074 0.978830 F\n0.290548 0.861531 0.033697 F\n0.790548 0.638469 0.966303 F\n0.709452 0.138469 0.966303 F\n0.209452 0.361531 0.033697 F\n0.293845 0.113181 0.076500 F\n0.793845 0.386819 0.923500 F\n0.706155 0.886819 0.923500 F\n0.206155 0.613181 0.076500 F\n0.324138 0.070593 0.844328 F\n0.824138 0.429407 0.155672 F\n0.675862 0.929407 0.155672 F\n0.175862 0.570593 0.844328 F\n0.350959 0.916011 0.210274 F\n0.850959 0.583989 0.789726 F\n0.649041 0.083989 0.789726 F\n0.149041 0.416011 0.210274 F\n",
"nsites": 144,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"S",
"Br",
"F"
],
"chemical_system": "Br-C-F-H-P-Pt-S",
"density": 2.1233590478228126,
"density_atomic": 0.07591898231254614,
"volume": 1896.758829131499,
"volume_molar": 7.932325456112969,
"formula_full": "P4 H72 Pt4 C24 S12 Br4 F24",
"formula_reduced": "PH18PtC6S3BrF6",
"formula_anonymous": "ABCD3E6F6G18",
"energy": -732.44949854,
"energy_per_atom": -5.086454850972222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -713.18949854,
"band_gap": 3.0185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.179000Z",
"spacegroup": 14
},
{
"id": "mp-1099865",
"created_at": "2022-09-04T14:41:50.178615Z",
"structure_string": "La28 Sm4 Mn32 O80\n1.0\n0.000546 -0.007370 11.518861\n11.868387 0.004012 0.000512\n-5.928676 15.703989 -5.769860\nLa Sm Mn O\n28 4 32 80\ndirect\n0.295635 0.064366 0.112673 La\n0.297517 0.063995 0.610912 La\n0.297473 0.564709 0.611457 La\n0.797271 0.064817 0.611477 La\n0.797962 0.564777 0.111117 La\n0.797513 0.564484 0.611764 La\n0.185632 0.433976 0.387824 La\n0.185801 0.435928 0.889573 La\n0.184348 0.934947 0.386642 La\n0.186498 0.936663 0.888681 La\n0.685547 0.435520 0.388104 La\n0.685318 0.935013 0.388055 La\n0.685036 0.936191 0.888653 La\n0.046076 0.296992 0.111638 La\n0.047174 0.297523 0.611609 La\n0.047070 0.796640 0.611195 La\n0.547194 0.295918 0.111281 La\n0.547776 0.298395 0.613400 La\n0.545337 0.797610 0.112400 La\n0.547522 0.796044 0.611069 La\n0.435808 0.203130 0.388352 La\n0.438437 0.204213 0.888646 La\n0.434046 0.702177 0.386438 La\n0.435502 0.702066 0.888841 La\n0.933946 0.201605 0.386460 La\n0.933741 0.203535 0.888748 La\n0.935068 0.702983 0.387464 La\n0.935673 0.701971 0.889185 La\n0.292720 0.566114 0.110694 Sm\n0.795196 0.065106 0.110394 Sm\n0.684303 0.434793 0.890284 Sm\n0.046728 0.796249 0.111738 Sm\n0.000934 0.999048 0.001508 Mn\n0.001017 0.000140 0.499543 Mn\n0.000583 0.500868 0.000676 Mn\n0.000979 0.499621 0.499508 Mn\n0.501601 0.000079 0.000872 Mn\n0.500630 0.999797 0.499487 Mn\n0.501252 0.501447 0.001411 Mn\n0.500960 0.499795 0.499740 Mn\n0.251811 0.251774 0.001412 Mn\n0.250472 0.249355 0.499300 Mn\n0.250166 0.750691 0.001037 Mn\n0.250925 0.749748 0.499473 Mn\n0.750948 0.249725 0.000655 Mn\n0.750878 0.250040 0.500079 Mn\n0.752427 0.750894 0.001196 Mn\n0.750605 0.749773 0.499428 Mn\n0.102568 0.097238 0.247078 Mn\n0.108045 0.100918 0.750842 Mn\n0.107929 0.600151 0.248456 Mn\n0.107389 0.599389 0.750553 Mn\n0.608205 0.098883 0.249006 Mn\n0.607785 0.101033 0.750456 Mn\n0.603637 0.599009 0.247515 Mn\n0.608497 0.599468 0.752475 Mn\n0.356079 0.401066 0.247943 Mn\n0.359084 0.400554 0.750748 Mn\n0.353939 0.897775 0.248057 Mn\n0.357622 0.900766 0.750442 Mn\n0.856483 0.399072 0.248953 Mn\n0.855848 0.400343 0.751968 Mn\n0.857004 0.899572 0.246739 Mn\n0.857908 0.900676 0.750915 Mn\n0.108771 0.116088 0.472174 O\n0.108578 0.117504 0.973526 O\n0.108842 0.616783 0.472808 O\n0.109622 0.617865 0.975709 O\n0.609008 0.116051 0.472317 O\n0.609226 0.116329 0.973436 O\n0.609184 0.617158 0.473798 O\n0.610239 0.614915 0.971776 O\n0.138299 0.386773 0.029786 O\n0.136522 0.383545 0.526844 O\n0.133932 0.881292 0.031684 O\n0.135771 0.883157 0.525351 O\n0.633542 0.381541 0.024552 O\n0.635753 0.383124 0.526510 O\n0.639076 0.886024 0.029305 O\n0.636522 0.883944 0.526438 O\n0.358698 0.105952 0.472723 O\n0.360600 0.108400 0.974074 O\n0.359381 0.606604 0.473335 O\n0.359233 0.607414 0.973794 O\n0.859636 0.107259 0.473765 O\n0.858423 0.105040 0.975034 O\n0.859389 0.606778 0.473136 O\n0.854805 0.602078 0.969794 O\n0.384716 0.400325 0.031127 O\n0.385487 0.391641 0.524845 O\n0.384371 0.894303 0.026702 O\n0.386823 0.892858 0.526961 O\n0.884271 0.392932 0.025152 O\n0.886074 0.393204 0.526541 O\n0.888552 0.897231 0.033878 O\n0.885571 0.892190 0.524912 O\n0.110428 0.125532 0.142216 O\n0.105941 0.122608 0.641335 O\n0.112486 0.625813 0.141598 O\n0.105889 0.622588 0.641650 O\n0.614852 0.122889 0.142280 O\n0.605816 0.123218 0.641179 O\n0.613256 0.624462 0.141781 O\n0.606521 0.621114 0.642703 O\n0.463783 0.378060 0.357343 O\n0.472331 0.377967 0.858105 O\n0.461687 0.877219 0.357993 O\n0.464508 0.877234 0.859356 O\n0.964132 0.376835 0.358308 O\n0.969115 0.376704 0.859063 O\n0.964045 0.877645 0.356719 O\n0.965904 0.877746 0.860089 O\n0.359920 0.266766 0.142121 O\n0.357084 0.268947 0.641438 O\n0.360087 0.765446 0.141772 O\n0.356020 0.769149 0.641577 O\n0.855701 0.266409 0.140638 O\n0.854135 0.269932 0.642176 O\n0.867536 0.766254 0.142338 O\n0.856398 0.769213 0.641773 O\n0.211785 0.228009 0.356697 O\n0.218733 0.232248 0.859155 O\n0.214995 0.731481 0.358143 O\n0.213973 0.731743 0.859388 O\n0.714467 0.231170 0.358162 O\n0.715324 0.233425 0.859281 O\n0.711608 0.729865 0.357279 O\n0.716619 0.733702 0.859809 O\n0.425464 0.065181 0.250091 O\n0.424806 0.067826 0.750186 O\n0.417510 0.568253 0.244273 O\n0.424037 0.568057 0.750005 O\n0.917307 0.068144 0.244570 O\n0.924670 0.068061 0.750553 O\n0.925844 0.566205 0.249634 O\n0.923939 0.566500 0.750574 O\n0.174056 0.432774 0.249923 O\n0.175878 0.432677 0.750415 O\n0.167892 0.927809 0.244568 O\n0.174388 0.932938 0.750238 O\n0.673450 0.433197 0.249542 O\n0.673753 0.432215 0.756140 O\n0.675449 0.931986 0.250044 O\n0.674484 0.933326 0.749754 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"La",
"Sm",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sm",
"density": 5.823822790859657,
"density_atomic": 0.06708075519974703,
"volume": 2146.6663511943148,
"volume_molar": 8.97744925808872,
"formula_full": "La28 Sm4 Mn32 O80",
"formula_reduced": "La7SmMn8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1267.79200261,
"energy_per_atom": -8.804111129236112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1159.45600261,
"band_gap": 0.0363999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 159.0160936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.909000Z",
"spacegroup": 1
},
{
"id": "mp-1076678",
"created_at": "2022-09-04T14:45:14.615263Z",
"structure_string": "Sr24 Ca8 Co20 Cu12 O80\n1.0\n-0.050973 -0.012345 10.913723\n11.000072 0.011265 -0.050955\n-5.458354 15.708881 -5.447158\nSr Ca Co Cu O\n24 8 20 12 80\ndirect\n0.310910 0.056760 0.613491 Sr\n0.308220 0.559238 0.614955 Sr\n0.804651 0.062519 0.612772 Sr\n0.808882 0.555058 0.615077 Sr\n0.195891 0.438094 0.387990 Sr\n0.194828 0.442149 0.887229 Sr\n0.196750 0.939479 0.387435 Sr\n0.695020 0.438771 0.386333 Sr\n0.696300 0.442177 0.887712 Sr\n0.691190 0.941790 0.386064 Sr\n0.695115 0.940944 0.888578 Sr\n0.055510 0.297061 0.111648 Sr\n0.057308 0.303468 0.613493 Sr\n0.060419 0.807476 0.615241 Sr\n0.557954 0.301395 0.611655 Sr\n0.558074 0.808622 0.115343 Sr\n0.556666 0.805404 0.614154 Sr\n0.444331 0.194461 0.384794 Sr\n0.444603 0.193139 0.887968 Sr\n0.442673 0.696291 0.385208 Sr\n0.444473 0.698032 0.889541 Sr\n0.939884 0.192325 0.382881 Sr\n0.944449 0.194209 0.887080 Sr\n0.945678 0.698967 0.385550 Sr\n0.302433 0.060948 0.106790 Ca\n0.298098 0.565492 0.107553 Ca\n0.798212 0.058498 0.107059 Ca\n0.799567 0.565482 0.107799 Ca\n0.199155 0.939138 0.894354 Ca\n0.055749 0.794032 0.107365 Ca\n0.548594 0.288355 0.107181 Ca\n0.951483 0.707819 0.894043 Ca\n0.003429 0.999205 0.000651 Co\n0.001317 0.999733 0.499515 Co\n0.002711 0.500975 0.000675 Co\n0.002726 0.501240 0.503603 Co\n0.503235 0.000201 0.002756 Co\n0.500343 0.998825 0.499003 Co\n0.503200 0.498497 0.001281 Co\n0.502294 0.499726 0.500185 Co\n0.255799 0.248772 0.003856 Co\n0.256253 0.249866 0.507097 Co\n0.252323 0.754584 0.004586 Co\n0.254185 0.752323 0.505587 Co\n0.754757 0.249586 0.003500 Co\n0.748865 0.247808 0.497396 Co\n0.757277 0.753540 0.004793 Co\n0.754601 0.755710 0.507962 Co\n0.109717 0.087023 0.243412 Co\n0.106191 0.594414 0.245053 Co\n0.606866 0.588668 0.243313 Co\n0.851967 0.401344 0.243561 Co\n0.116790 0.098469 0.752726 Cu\n0.111993 0.607345 0.753820 Cu\n0.607921 0.099097 0.246509 Cu\n0.619497 0.101920 0.752296 Cu\n0.619969 0.602621 0.751315 Cu\n0.359609 0.403722 0.246469 Cu\n0.367063 0.401370 0.752354 Cu\n0.351679 0.904581 0.245262 Cu\n0.360993 0.900787 0.754474 Cu\n0.867640 0.405249 0.753623 Cu\n0.868826 0.899010 0.247124 Cu\n0.870159 0.896566 0.752096 Cu\n0.127174 0.131210 0.495446 O\n0.129219 0.126819 0.993277 O\n0.129319 0.627950 0.494356 O\n0.128286 0.630056 0.991823 O\n0.621625 0.125003 0.494844 O\n0.628995 0.133101 0.998919 O\n0.632496 0.628989 0.494955 O\n0.634079 0.628091 0.995290 O\n0.125530 0.388688 0.010179 O\n0.121193 0.383913 0.504171 O\n0.128385 0.884085 0.010105 O\n0.128491 0.877714 0.504305 O\n0.625160 0.386967 0.014492 O\n0.630891 0.373103 0.504130 O\n0.632714 0.884268 0.010093 O\n0.623889 0.879207 0.504045 O\n0.375423 0.116701 0.494947 O\n0.373800 0.113372 0.994819 O\n0.373163 0.619915 0.494506 O\n0.382612 0.613774 0.999180 O\n0.870156 0.126178 0.496095 O\n0.876681 0.114028 0.995822 O\n0.882463 0.615362 0.493806 O\n0.885323 0.617680 0.996762 O\n0.375885 0.375482 0.013044 O\n0.369788 0.370263 0.503089 O\n0.373486 0.874114 0.007966 O\n0.373319 0.870073 0.503319 O\n0.872191 0.380041 0.013401 O\n0.876571 0.374957 0.502260 O\n0.881541 0.873717 0.010006 O\n0.872833 0.870355 0.502669 O\n0.093345 0.090325 0.138615 O\n0.076000 0.078944 0.637307 O\n0.091832 0.601823 0.140248 O\n0.071501 0.585484 0.637752 O\n0.579073 0.088209 0.133308 O\n0.575954 0.084134 0.637370 O\n0.593377 0.599628 0.141671 O\n0.574098 0.585552 0.636162 O\n0.438535 0.420005 0.362846 O\n0.440884 0.413307 0.867618 O\n0.435056 0.920067 0.361391 O\n0.442468 0.916678 0.869079 O\n0.931956 0.409513 0.352137 O\n0.939249 0.412076 0.866154 O\n0.939642 0.921468 0.363795 O\n0.946852 0.907570 0.865501 O\n0.332110 0.288015 0.135823 O\n0.325032 0.299132 0.636577 O\n0.322576 0.791240 0.133326 O\n0.321765 0.802064 0.638290 O\n0.832409 0.283600 0.140621 O\n0.830834 0.309441 0.639416 O\n0.836744 0.789281 0.135634 O\n0.827047 0.799601 0.636420 O\n0.182457 0.189901 0.350443 O\n0.190887 0.203810 0.865114 O\n0.180897 0.697462 0.353055 O\n0.192023 0.709476 0.866853 O\n0.680967 0.195016 0.362543 O\n0.690106 0.202869 0.867365 O\n0.682920 0.691993 0.350595 O\n0.701321 0.701049 0.864608 O\n0.431637 0.059699 0.238437 O\n0.454262 0.046188 0.751831 O\n0.433624 0.558945 0.237562 O\n0.456649 0.553937 0.753330 O\n0.938945 0.055231 0.236966 O\n0.950759 0.054476 0.749956 O\n0.929427 0.555161 0.237699 O\n0.947496 0.575172 0.761804 O\n0.188547 0.443147 0.247957 O\n0.203521 0.457778 0.751442 O\n0.174293 0.926544 0.240717 O\n0.194825 0.935715 0.761239 O\n0.675932 0.427628 0.238725 O\n0.701591 0.446678 0.749306 O\n0.706465 0.957960 0.250284 O\n0.708163 0.951460 0.752797 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.970491887384362,
"density_atomic": 0.076361431380555,
"volume": 1885.768736868764,
"volume_molar": 7.886364426549374,
"formula_full": "Sr24 Ca8 Co20 Cu12 O80",
"formula_reduced": "Sr6Ca2Co5Cu3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -936.23415544,
"energy_per_atom": -6.501626079444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -848.51415544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.8166745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.193000Z",
"spacegroup": 1
},
{
"id": "mp-1076505",
"created_at": "2022-09-04T14:42:22.511426Z",
"structure_string": "Sr24 Ca8 Ti8 Mn24 O80\n1.0\n0.009756 -0.017523 11.157483\n11.327867 0.010822 0.009952\n-5.654043 15.848297 -5.607811\nSr Ca Ti Mn O\n24 8 8 24 80\ndirect\n0.307405 0.059555 0.609417 Sr\n0.307571 0.559907 0.609073 Sr\n0.809176 0.061399 0.609280 Sr\n0.809898 0.560007 0.610304 Sr\n0.197845 0.438662 0.390499 Sr\n0.193540 0.436708 0.888988 Sr\n0.194528 0.938921 0.388214 Sr\n0.699111 0.439929 0.389636 Sr\n0.697294 0.439908 0.889814 Sr\n0.701906 0.938675 0.389965 Sr\n0.695269 0.936860 0.888210 Sr\n0.058931 0.295300 0.111663 Sr\n0.058350 0.299411 0.609092 Sr\n0.058693 0.797855 0.609900 Sr\n0.557761 0.300540 0.608717 Sr\n0.557595 0.801026 0.113178 Sr\n0.559973 0.797612 0.609832 Sr\n0.447607 0.201268 0.387743 Sr\n0.441062 0.200543 0.888542 Sr\n0.447496 0.698124 0.387708 Sr\n0.445166 0.699499 0.888956 Sr\n0.947449 0.199428 0.388572 Sr\n0.949187 0.203679 0.889990 Sr\n0.947857 0.699775 0.388460 Sr\n0.301974 0.068416 0.109237 Ca\n0.302848 0.563171 0.109538 Ca\n0.804228 0.065330 0.107873 Ca\n0.803507 0.565957 0.110222 Ca\n0.196029 0.936643 0.892482 Ca\n0.053621 0.798096 0.109575 Ca\n0.550507 0.292577 0.110407 Ca\n0.944934 0.702185 0.891663 Ca\n0.003371 0.998140 0.998099 Ti\n0.005640 0.504290 0.006523 Ti\n0.500228 0.000243 0.001507 Ti\n0.504630 0.999132 0.499060 Ti\n0.503322 0.503477 0.005675 Ti\n0.249243 0.751553 0.002667 Ti\n0.749366 0.251158 0.001463 Ti\n0.757149 0.751008 0.002775 Ti\n0.005019 0.998489 0.499371 Mn\n0.004724 0.500496 0.500021 Mn\n0.505230 0.501621 0.500382 Mn\n0.254989 0.251141 0.001853 Mn\n0.253764 0.248887 0.499276 Mn\n0.254346 0.749795 0.499121 Mn\n0.754010 0.250161 0.499065 Mn\n0.755962 0.748937 0.499715 Mn\n0.104433 0.090343 0.243567 Mn\n0.110637 0.092344 0.750591 Mn\n0.110371 0.595866 0.248255 Mn\n0.112566 0.601954 0.753396 Mn\n0.606549 0.097329 0.245746 Mn\n0.612369 0.097168 0.749940 Mn\n0.610136 0.589959 0.247251 Mn\n0.617251 0.597495 0.751505 Mn\n0.360594 0.402940 0.248549 Mn\n0.363045 0.405102 0.752849 Mn\n0.358381 0.904292 0.246930 Mn\n0.361351 0.904023 0.752622 Mn\n0.854570 0.400504 0.244936 Mn\n0.862535 0.408777 0.754498 Mn\n0.864025 0.906554 0.247169 Mn\n0.864750 0.901962 0.750516 Mn\n0.126379 0.122979 0.493992 O\n0.123218 0.108346 0.990877 O\n0.127683 0.625430 0.492390 O\n0.122124 0.625476 0.987151 O\n0.624747 0.121316 0.492690 O\n0.627224 0.124326 0.993359 O\n0.623747 0.621294 0.492433 O\n0.630292 0.623439 0.992027 O\n0.131613 0.391385 0.011853 O\n0.131927 0.374850 0.504746 O\n0.139530 0.878721 0.016488 O\n0.132035 0.880131 0.507583 O\n0.638673 0.379243 0.013898 O\n0.631028 0.375529 0.504795 O\n0.641232 0.880423 0.012874 O\n0.632140 0.878912 0.507217 O\n0.375923 0.118125 0.491657 O\n0.380175 0.112193 0.991738 O\n0.376180 0.620646 0.493232 O\n0.376849 0.617992 0.991304 O\n0.875707 0.121462 0.494569 O\n0.876491 0.115936 0.992243 O\n0.873343 0.622069 0.491582 O\n0.879139 0.623167 0.990178 O\n0.395166 0.389938 0.016452 O\n0.379640 0.375650 0.503445 O\n0.387118 0.885616 0.014027 O\n0.385046 0.881552 0.507774 O\n0.885032 0.389393 0.014484 O\n0.878955 0.375873 0.504795 O\n0.889543 0.880508 0.014485 O\n0.883725 0.880636 0.506639 O\n0.078053 0.082502 0.128691 O\n0.075794 0.080397 0.634993 O\n0.079175 0.597946 0.126264 O\n0.075089 0.585465 0.633015 O\n0.581615 0.089028 0.127949 O\n0.573859 0.084230 0.627383 O\n0.585692 0.589838 0.126337 O\n0.574518 0.581606 0.631782 O\n0.440728 0.419934 0.364300 O\n0.448218 0.417454 0.873327 O\n0.444894 0.918070 0.370775 O\n0.450948 0.915540 0.875350 O\n0.936507 0.419402 0.362392 O\n0.941300 0.416672 0.871460 O\n0.944371 0.918053 0.368388 O\n0.951888 0.903955 0.876153 O\n0.331746 0.287995 0.138157 O\n0.327509 0.301726 0.639091 O\n0.325408 0.778396 0.125253 O\n0.323969 0.801613 0.634681 O\n0.826736 0.283907 0.126952 O\n0.829978 0.307312 0.641331 O\n0.831507 0.781547 0.126842 O\n0.824296 0.795082 0.628858 O\n0.183991 0.189988 0.357163 O\n0.189434 0.203418 0.863091 O\n0.193845 0.705448 0.368404 O\n0.201563 0.719864 0.877510 O\n0.683037 0.195018 0.360385 O\n0.700450 0.209657 0.877836 O\n0.691669 0.702021 0.368363 O\n0.704400 0.708485 0.875288 O\n0.424751 0.070864 0.238957 O\n0.432432 0.065849 0.752380 O\n0.422687 0.561396 0.238869 O\n0.438766 0.563971 0.752311 O\n0.925004 0.074865 0.239321 O\n0.937712 0.071488 0.752451 O\n0.922918 0.559991 0.238953 O\n0.933838 0.574061 0.760743 O\n0.185138 0.427869 0.247961 O\n0.187988 0.434790 0.752658 O\n0.171231 0.927291 0.240372 O\n0.184108 0.933375 0.760568 O\n0.672225 0.415009 0.240080 O\n0.686645 0.429393 0.751543 O\n0.683777 0.940868 0.248134 O\n0.686093 0.932688 0.752319 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.481607054541543,
"density_atomic": 0.07190500128599912,
"volume": 2002.6423395397221,
"volume_molar": 8.375134764336057,
"formula_full": "Sr24 Ca8 Ti8 Mn24 O80",
"formula_reduced": "Sr3CaTiMn3O10",
"formula_anonymous": "ABC3D3E10",
"energy": -1140.01327488,
"energy_per_atom": -7.916758853333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1045.02127488,
"band_gap": 0.0005000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.7012633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.503000Z",
"spacegroup": 1
},
{
"id": "mp-744689",
"created_at": "2022-09-04T14:43:52.612201Z",
"structure_string": "Co4 H72 C24 S4 O40\n1.0\n7.939950 0.000000 0.000000\n0.000000 9.413191 0.000000\n0.000000 3.558897 20.580014\nCo H C S O\n4 72 24 4 40\ndirect\n0.619438 0.789452 0.874227 Co\n0.119438 0.210548 0.625773 Co\n0.380562 0.210548 0.125773 Co\n0.880562 0.789452 0.374227 Co\n0.782334 0.789084 0.740512 H\n0.282334 0.210916 0.759488 H\n0.217666 0.210916 0.259488 H\n0.717666 0.789084 0.240512 H\n0.871730 0.951462 0.539886 H\n0.371730 0.048538 0.960114 H\n0.128270 0.048538 0.460114 H\n0.628270 0.951462 0.039886 H\n0.866531 0.791984 0.001333 H\n0.366531 0.208016 0.498667 H\n0.133469 0.208016 0.998667 H\n0.633469 0.791984 0.501333 H\n0.990506 0.899997 0.658623 H\n0.490506 0.100003 0.841377 H\n0.009494 0.100003 0.341377 H\n0.509494 0.899997 0.158623 H\n0.251800 0.285277 0.820485 H\n0.751800 0.714723 0.679515 H\n0.748200 0.714723 0.179515 H\n0.248200 0.285277 0.320485 H\n0.478706 0.731526 0.023842 H\n0.978706 0.268474 0.476158 H\n0.521294 0.268474 0.976158 H\n0.021294 0.731526 0.523842 H\n0.261602 0.555985 0.703529 H\n0.761602 0.444015 0.796471 H\n0.738398 0.444015 0.296471 H\n0.238398 0.555985 0.203529 H\n0.941589 0.570743 0.790232 H\n0.441589 0.429257 0.709768 H\n0.058411 0.429257 0.209768 H\n0.558411 0.570743 0.290232 H\n0.273995 0.584243 0.579555 H\n0.773995 0.415757 0.920445 H\n0.726005 0.415757 0.420445 H\n0.226005 0.584243 0.079555 H\n0.961316 0.538696 0.912804 H\n0.461316 0.461304 0.587196 H\n0.038684 0.461304 0.087196 H\n0.538684 0.538696 0.412804 H\n0.221750 0.934639 0.564511 H\n0.721750 0.065361 0.935489 H\n0.778250 0.065361 0.435489 H\n0.278250 0.934639 0.064511 H\n0.437450 0.923521 0.594079 H\n0.937450 0.076479 0.905921 H\n0.562550 0.076479 0.405921 H\n0.062550 0.923521 0.094079 H\n0.441842 0.006216 0.709159 H\n0.941842 0.993784 0.790841 H\n0.558158 0.993784 0.290841 H\n0.058158 0.006216 0.209159 H\n0.259588 0.808303 0.686898 H\n0.759588 0.191697 0.813102 H\n0.740412 0.191697 0.313102 H\n0.240412 0.808303 0.186898 H\n0.133694 0.734311 0.833842 H\n0.633694 0.265689 0.666158 H\n0.866306 0.265689 0.166158 H\n0.366306 0.734311 0.333842 H\n0.267335 0.900243 0.819957 H\n0.767335 0.099757 0.680043 H\n0.732665 0.099757 0.180043 H\n0.232665 0.900243 0.319957 H\n0.216460 0.850569 0.946830 H\n0.716460 0.149431 0.553170 H\n0.783540 0.149431 0.053170 H\n0.283540 0.850569 0.446830 H\n0.232001 0.663448 0.944273 H\n0.732001 0.336552 0.555727 H\n0.767999 0.336552 0.055727 H\n0.267999 0.663448 0.444273 H\n0.838495 0.517179 0.819713 C\n0.338495 0.482821 0.680287 C\n0.161505 0.482821 0.180287 C\n0.661505 0.517179 0.319713 C\n0.849441 0.499482 0.890765 C\n0.349441 0.500518 0.609235 C\n0.150559 0.500518 0.109235 C\n0.650559 0.499482 0.390765 C\n0.811083 0.033042 0.900108 C\n0.311083 0.966958 0.599892 C\n0.188917 0.966958 0.099892 C\n0.688917 0.033042 0.400108 C\n0.743248 0.074909 0.830402 C\n0.243248 0.925091 0.669598 C\n0.256752 0.925091 0.169598 C\n0.756752 0.074909 0.330402 C\n0.229484 0.800972 0.851704 C\n0.729484 0.199028 0.648296 C\n0.770516 0.199028 0.148296 C\n0.270516 0.800972 0.351704 C\n0.277983 0.770580 0.921408 C\n0.777983 0.229420 0.578592 C\n0.722017 0.229420 0.078592 C\n0.222017 0.770580 0.421408 C\n0.815080 0.612721 0.577878 S\n0.315080 0.387279 0.922122 S\n0.184920 0.387279 0.422122 S\n0.684920 0.612721 0.077878 S\n0.742766 0.612244 0.854280 O\n0.242766 0.387756 0.645720 O\n0.257234 0.387756 0.145720 O\n0.757234 0.612244 0.354280 O\n0.939273 0.819316 0.959103 O\n0.439273 0.180684 0.540897 O\n0.060727 0.180684 0.040897 O\n0.560727 0.819316 0.459103 O\n0.820623 0.878351 0.909019 O\n0.320623 0.121649 0.590981 O\n0.179377 0.121649 0.090981 O\n0.679377 0.878351 0.409019 O\n0.818502 0.992918 0.787216 O\n0.318502 0.007082 0.712784 O\n0.181498 0.007082 0.212784 O\n0.681498 0.992918 0.287216 O\n0.571799 0.031375 0.827022 O\n0.071799 0.968625 0.672978 O\n0.428201 0.968625 0.172978 O\n0.928201 0.031375 0.327022 O\n0.454158 0.777613 0.934896 O\n0.954158 0.222387 0.565104 O\n0.545842 0.222387 0.065104 O\n0.045842 0.777613 0.434896 O\n0.747768 0.808585 0.694928 O\n0.247768 0.191415 0.805072 O\n0.252232 0.191415 0.305072 O\n0.752232 0.808585 0.194928 O\n0.009062 0.690934 0.571317 O\n0.509062 0.309066 0.928683 O\n0.990938 0.309066 0.428683 O\n0.490938 0.690934 0.071317 O\n0.809126 0.553606 0.648915 O\n0.309126 0.446394 0.851085 O\n0.190874 0.446394 0.351085 O\n0.690874 0.553606 0.148915 O\n0.699406 0.743653 0.565794 O\n0.199406 0.256347 0.934206 O\n0.300594 0.256347 0.434206 O\n0.800594 0.743653 0.065794 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Co-H-O-S",
"density": 1.4733873439648992,
"density_atomic": 0.09361860980503921,
"volume": 1538.1557181833832,
"volume_molar": 6.432632115068906,
"formula_full": "Co4 H72 C24 S4 O40",
"formula_reduced": "CoH18C6SO10",
"formula_anonymous": "ABC6D10E18",
"energy": -785.5084097900001,
"energy_per_atom": -5.454919512430556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -751.47640979,
"band_gap": 1.4335,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.032778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.905000Z",
"spacegroup": 14
},
{
"id": "mp-1077704",
"created_at": "2022-09-04T14:44:23.536334Z",
"structure_string": "K20 Na12 Ta12 Nb20 O80\n1.0\n-0.027542 0.004242 11.498810\n11.512651 -0.024677 -0.026904\n-5.775876 15.842554 -5.729655\nK Na Ta Nb O\n20 12 12 20 80\ndirect\n0.306471 0.057654 0.122957 K\n0.308506 0.557003 0.120667 K\n0.797792 0.060935 0.111922 K\n0.809982 0.560410 0.123047 K\n0.813275 0.570842 0.625760 K\n0.200342 0.938747 0.386977 K\n0.190161 0.927120 0.876709 K\n0.693676 0.445261 0.384463 K\n0.683466 0.427106 0.877835 K\n0.693948 0.938856 0.378437 K\n0.687485 0.920589 0.873900 K\n0.055875 0.306559 0.122461 K\n0.062475 0.800347 0.116861 K\n0.556638 0.312099 0.120804 K\n0.561713 0.810409 0.123157 K\n0.436666 0.186486 0.380025 K\n0.444942 0.689384 0.383906 K\n0.443935 0.703674 0.889630 K\n0.942994 0.690933 0.381346 K\n0.933351 0.690666 0.872927 K\n0.297008 0.077621 0.605143 Na\n0.302369 0.566472 0.602274 Na\n0.801060 0.063819 0.598886 Na\n0.200356 0.441859 0.391268 Na\n0.196101 0.427616 0.894290 Na\n0.050113 0.281335 0.605995 Na\n0.057656 0.793739 0.609691 Na\n0.549935 0.292865 0.605543 Na\n0.557704 0.792134 0.610019 Na\n0.440864 0.211167 0.895263 Na\n0.951562 0.211142 0.401350 Na\n0.945989 0.211154 0.898706 Na\n0.998488 0.997111 0.999694 Ta\n0.998205 0.496186 0.998654 Ta\n0.497994 0.000081 0.999519 Ta\n0.505097 0.001874 0.504864 Ta\n0.497191 0.499201 0.998476 Ta\n0.505399 0.501187 0.504096 Ta\n0.247236 0.246583 0.998868 Ta\n0.248016 0.745241 0.997521 Ta\n0.255884 0.752844 0.504495 Ta\n0.745823 0.246359 0.997816 Ta\n0.754807 0.250265 0.501666 Ta\n0.749881 0.747219 0.000497 Ta\n0.003650 0.000609 0.501913 Nb\n0.006947 0.502769 0.505532 Nb\n0.252326 0.254624 0.503430 Nb\n0.758497 0.753015 0.504418 Nb\n0.107541 0.098127 0.254260 Nb\n0.085067 0.089103 0.747215 Nb\n0.124416 0.610674 0.253165 Nb\n0.143194 0.564074 0.749645 Nb\n0.622645 0.113460 0.251600 Nb\n0.582040 0.085540 0.746463 Nb\n0.621568 0.614715 0.252454 Nb\n0.589931 0.579619 0.746602 Nb\n0.372310 0.385567 0.253177 Nb\n0.346404 0.423920 0.747604 Nb\n0.371456 0.881287 0.251173 Nb\n0.371612 0.927777 0.745741 Nb\n0.869179 0.384307 0.253868 Nb\n0.867579 0.386340 0.747538 Nb\n0.895709 0.921054 0.253398 Nb\n0.875066 0.938141 0.748454 Nb\n0.127270 0.129677 0.503131 O\n0.117287 0.118326 0.992632 O\n0.133684 0.628996 0.504104 O\n0.118221 0.612566 0.986031 O\n0.627753 0.125705 0.502492 O\n0.614858 0.118976 0.988274 O\n0.627507 0.627636 0.506471 O\n0.624738 0.623147 0.999231 O\n0.122095 0.368848 0.996709 O\n0.133152 0.380128 0.508617 O\n0.120067 0.869464 0.994933 O\n0.141756 0.882129 0.517970 O\n0.618053 0.369275 0.994738 O\n0.633237 0.379328 0.514208 O\n0.623665 0.874124 0.999057 O\n0.637064 0.889191 0.520872 O\n0.380145 0.124419 0.503732 O\n0.368336 0.119341 0.987817 O\n0.377277 0.622107 0.500797 O\n0.368188 0.618045 0.992557 O\n0.874033 0.124651 0.494353 O\n0.868014 0.117367 0.987545 O\n0.881281 0.628669 0.504140 O\n0.871047 0.617899 0.992205 O\n0.368698 0.369665 0.993533 O\n0.381509 0.380532 0.509283 O\n0.372126 0.874603 0.998168 O\n0.388427 0.881321 0.516378 O\n0.871194 0.369428 0.997189 O\n0.885443 0.377565 0.515389 O\n0.869467 0.868439 0.990249 O\n0.883664 0.880807 0.508130 O\n0.051765 0.056829 0.121532 O\n0.061408 0.093388 0.637157 O\n0.062313 0.561486 0.121779 O\n0.091192 0.590025 0.643684 O\n0.557087 0.068168 0.120371 O\n0.563996 0.099808 0.639582 O\n0.556354 0.563260 0.121473 O\n0.562707 0.579785 0.634130 O\n0.443290 0.428994 0.378860 O\n0.430517 0.433969 0.864804 O\n0.442743 0.929061 0.381409 O\n0.434178 0.919558 0.856517 O\n0.937919 0.426099 0.377969 O\n0.932935 0.403372 0.865939 O\n0.949144 0.932891 0.372145 O\n0.937011 0.919935 0.856361 O\n0.307904 0.303822 0.121314 O\n0.319406 0.306528 0.637028 O\n0.306984 0.800998 0.119904 O\n0.340221 0.797201 0.641187 O\n0.804720 0.301179 0.119801 O\n0.826081 0.280907 0.631900 O\n0.822257 0.816492 0.124615 O\n0.849022 0.809255 0.645963 O\n0.188967 0.192456 0.374446 O\n0.174842 0.188147 0.862996 O\n0.192572 0.697976 0.381165 O\n0.194193 0.687091 0.861847 O\n0.689269 0.199511 0.377630 O\n0.673246 0.184928 0.861361 O\n0.686938 0.695750 0.378290 O\n0.671979 0.676444 0.866247 O\n0.491752 0.002663 0.250915 O\n0.408941 0.099721 0.747886 O\n0.494375 0.497440 0.250102 O\n0.415743 0.577497 0.737815 O\n0.944540 0.099312 0.264255 O\n0.911195 0.110102 0.747999 O\n0.993063 0.499169 0.251767 O\n0.974426 0.514197 0.748180 O\n0.234310 0.477727 0.256056 O\n0.172035 0.390888 0.749411 O\n0.238187 0.985662 0.249394 O\n0.197136 0.954654 0.735801 O\n0.744374 0.495593 0.250843 O\n0.718542 0.463342 0.740352 O\n0.736918 0.991841 0.246560 O\n0.698480 0.957628 0.736289 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 5.044701050062323,
"density_atomic": 0.0687058465479198,
"volume": 2095.891503200755,
"volume_molar": 8.76510670136315,
"formula_full": "K20 Na12 Ta12 Nb20 O80",
"formula_reduced": "K5Na3Ta3Nb5O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1152.93955864,
"energy_per_atom": -8.006524712777779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1097.97955864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.2691874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.162000Z",
"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,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -883.49867471,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 108.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.371000Z",
"spacegroup": 1
},
{
"id": "mp-1076141",
"created_at": "2022-09-04T14:40:35.975738Z",
"structure_string": "Sr20 Ca12 Mn16 Fe16 O80\n1.0\n-0.000670 -0.015637 11.107530\n11.215533 0.006203 -0.000785\n-5.599104 15.794585 -5.575083\nSr Ca Mn Fe O\n20 12 16 16 80\ndirect\n0.307916 0.058075 0.608421 Sr\n0.306917 0.558541 0.608763 Sr\n0.807687 0.058883 0.609111 Sr\n0.809176 0.558562 0.610328 Sr\n0.196230 0.439195 0.387210 Sr\n0.199001 0.442051 0.893297 Sr\n0.696918 0.440041 0.387763 Sr\n0.696823 0.940081 0.387690 Sr\n0.700004 0.940894 0.893116 Sr\n0.059106 0.300659 0.609722 Sr\n0.058771 0.801424 0.609836 Sr\n0.558109 0.301524 0.610268 Sr\n0.557962 0.800980 0.609436 Sr\n0.446876 0.198137 0.387845 Sr\n0.450715 0.202661 0.893739 Sr\n0.446517 0.697985 0.387235 Sr\n0.449229 0.701128 0.893033 Sr\n0.946824 0.197638 0.387520 Sr\n0.949604 0.201768 0.893224 Sr\n0.947022 0.698477 0.387319 Sr\n0.304451 0.062599 0.104648 Ca\n0.303597 0.563613 0.105150 Ca\n0.804410 0.062807 0.104578 Ca\n0.804717 0.563145 0.104901 Ca\n0.200835 0.938666 0.393162 Ca\n0.202536 0.939845 0.898097 Ca\n0.703555 0.440893 0.897914 Ca\n0.054796 0.292161 0.106004 Ca\n0.056101 0.792770 0.106246 Ca\n0.554073 0.291860 0.105402 Ca\n0.555571 0.792081 0.104932 Ca\n0.953707 0.708238 0.898110 Ca\n0.106463 0.091336 0.245990 Mn\n0.113424 0.095731 0.753357 Mn\n0.107583 0.597681 0.244671 Mn\n0.111090 0.602959 0.754183 Mn\n0.605919 0.092210 0.245036 Mn\n0.613181 0.101453 0.752183 Mn\n0.607368 0.593571 0.244658 Mn\n0.615934 0.596476 0.753635 Mn\n0.356683 0.401533 0.244571 Mn\n0.365222 0.404254 0.752003 Mn\n0.353170 0.901872 0.246294 Mn\n0.360341 0.904418 0.753669 Mn\n0.857682 0.402178 0.245027 Mn\n0.860909 0.408878 0.755495 Mn\n0.858865 0.900451 0.244619 Mn\n0.865563 0.900281 0.752554 Mn\n0.007582 0.000828 0.003784 Fe\n0.002590 0.998906 0.497339 Fe\n0.005893 0.502262 0.003106 Fe\n0.002014 0.499689 0.498758 Fe\n0.506413 0.001503 0.004242 Fe\n0.501930 0.999309 0.497654 Fe\n0.507546 0.501964 0.004373 Fe\n0.502900 0.499484 0.498881 Fe\n0.256492 0.251643 0.004202 Fe\n0.251816 0.247966 0.497403 Fe\n0.255997 0.753039 0.004074 Fe\n0.251647 0.748966 0.497511 Fe\n0.757488 0.253577 0.005135 Fe\n0.752834 0.249966 0.499397 Fe\n0.757384 0.750629 0.002539 Fe\n0.752706 0.748958 0.498648 Fe\n0.125201 0.119375 0.491667 O\n0.127789 0.119648 0.993430 O\n0.124301 0.623162 0.493918 O\n0.122754 0.625902 0.992702 O\n0.624789 0.123598 0.495228 O\n0.627538 0.124749 0.997172 O\n0.624616 0.623363 0.494853 O\n0.629099 0.620320 0.993708 O\n0.135838 0.380805 0.015189 O\n0.128714 0.375654 0.503443 O\n0.135276 0.879969 0.012138 O\n0.129437 0.876242 0.500888 O\n0.636544 0.381243 0.014029 O\n0.628787 0.375726 0.502498 O\n0.636141 0.879608 0.014660 O\n0.628903 0.875963 0.503109 O\n0.370782 0.117283 0.490565 O\n0.373497 0.117786 0.993433 O\n0.374536 0.622231 0.494797 O\n0.377372 0.623196 0.997435 O\n0.875707 0.122179 0.495596 O\n0.877655 0.121675 0.996066 O\n0.874693 0.622097 0.494425 O\n0.874709 0.619602 0.990401 O\n0.386512 0.383074 0.014398 O\n0.379086 0.376605 0.502955 O\n0.385163 0.884236 0.014388 O\n0.377425 0.877405 0.501701 O\n0.883899 0.385200 0.013517 O\n0.878759 0.376796 0.502740 O\n0.887445 0.881244 0.013209 O\n0.879207 0.877199 0.502541 O\n0.085805 0.093207 0.136253 O\n0.079173 0.079134 0.637728 O\n0.081207 0.598051 0.133955 O\n0.071255 0.582379 0.636961 O\n0.581337 0.096430 0.135392 O\n0.573753 0.082145 0.635979 O\n0.584127 0.597919 0.135104 O\n0.578418 0.579552 0.637366 O\n0.435241 0.420984 0.361438 O\n0.445025 0.416657 0.867368 O\n0.437541 0.920351 0.361983 O\n0.444675 0.915408 0.867697 O\n0.935238 0.420865 0.361568 O\n0.943662 0.412501 0.867901 O\n0.937762 0.920909 0.360889 O\n0.945383 0.908024 0.866801 O\n0.332005 0.287204 0.135031 O\n0.324888 0.302749 0.635920 O\n0.325744 0.790316 0.136072 O\n0.321591 0.806341 0.637392 O\n0.834754 0.288665 0.135467 O\n0.824898 0.310050 0.638837 O\n0.834618 0.787584 0.134658 O\n0.825621 0.804125 0.636347 O\n0.184163 0.194354 0.361049 O\n0.191451 0.204360 0.866720 O\n0.185884 0.698458 0.361431 O\n0.194101 0.710389 0.867983 O\n0.684737 0.189434 0.361027 O\n0.691127 0.208372 0.866962 O\n0.685255 0.690940 0.361339 O\n0.695317 0.704607 0.867003 O\n0.429465 0.060865 0.239665 O\n0.442036 0.062984 0.752363 O\n0.429658 0.563251 0.238972 O\n0.442330 0.566486 0.751697 O\n0.929686 0.063439 0.238921 O\n0.942154 0.063851 0.752120 O\n0.930340 0.563250 0.239648 O\n0.938825 0.575266 0.760805 O\n0.179818 0.429177 0.239755 O\n0.192519 0.442525 0.753042 O\n0.179034 0.924043 0.247914 O\n0.190436 0.933034 0.760263 O\n0.679579 0.426087 0.239188 O\n0.688136 0.431425 0.759870 O\n0.682277 0.926449 0.239391 O\n0.695397 0.940916 0.752951 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.46217146981075,
"density_atomic": 0.07320614696203384,
"volume": 1967.0479321180671,
"volume_molar": 8.226277450612448,
"formula_full": "Sr20 Ca12 Mn16 Fe16 O80",
"formula_reduced": "Sr5Ca3Mn4(FeO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1086.53946383,
"energy_per_atom": -7.545412943263888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -968.79546383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 143.7384398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.314000Z",
"spacegroup": 1
},
{
"id": "mp-1076273",
"created_at": "2022-09-04T14:46:09.356396Z",
"structure_string": "Sr16 Ca16 Co24 Cu8 O80\n1.0\n0.030168 -0.012027 10.759743\n11.030823 0.004855 0.030942\n-5.522772 15.627573 -5.411830\nSr Ca Co Cu O\n16 16 24 8 80\ndirect\n0.304473 0.557702 0.619377 Sr\n0.808693 0.061718 0.612605 Sr\n0.810113 0.557878 0.617497 Sr\n0.189813 0.435625 0.383012 Sr\n0.196160 0.446631 0.885770 Sr\n0.688045 0.433855 0.382882 Sr\n0.696007 0.936580 0.381338 Sr\n0.700536 0.936606 0.892784 Sr\n0.063644 0.304113 0.616096 Sr\n0.057377 0.808233 0.618458 Sr\n0.561737 0.306224 0.614645 Sr\n0.556842 0.798293 0.611574 Sr\n0.441150 0.193743 0.380630 Sr\n0.441993 0.197960 0.885439 Sr\n0.944369 0.194577 0.384465 Sr\n0.948577 0.192016 0.886468 Sr\n0.306413 0.065237 0.109760 Ca\n0.308238 0.065364 0.608669 Ca\n0.300617 0.566610 0.108094 Ca\n0.799644 0.066009 0.108920 Ca\n0.804955 0.568471 0.111132 Ca\n0.194110 0.928986 0.385438 Ca\n0.198809 0.936555 0.896938 Ca\n0.699583 0.439956 0.894040 Ca\n0.057357 0.288416 0.109121 Ca\n0.058120 0.792643 0.109046 Ca\n0.545632 0.294271 0.106633 Ca\n0.546568 0.795674 0.107912 Ca\n0.433363 0.704612 0.384826 Ca\n0.444983 0.705512 0.894967 Ca\n0.940569 0.706759 0.387103 Ca\n0.948555 0.706928 0.895633 Ca\n0.009664 0.000293 0.002703 Co\n0.010165 0.003632 0.506060 Co\n0.006046 0.499704 0.001663 Co\n0.000662 0.499066 0.500610 Co\n0.502365 0.999686 0.001617 Co\n0.494939 0.996826 0.488814 Co\n0.503926 0.501841 0.002698 Co\n0.499796 0.499343 0.502147 Co\n0.254585 0.252138 0.000879 Co\n0.253289 0.249074 0.500663 Co\n0.254417 0.752633 0.004374 Co\n0.252615 0.751524 0.505331 Co\n0.760933 0.258647 0.013506 Co\n0.754223 0.250752 0.502132 Co\n0.757201 0.749898 0.002707 Co\n0.749646 0.748223 0.499275 Co\n0.104724 0.085396 0.244608 Co\n0.104585 0.596725 0.244657 Co\n0.610330 0.088259 0.241797 Co\n0.608526 0.090999 0.750375 Co\n0.604577 0.594325 0.244393 Co\n0.354410 0.409012 0.243493 Co\n0.853663 0.409399 0.246273 Co\n0.862579 0.897163 0.241511 Co\n0.124608 0.094219 0.754870 Cu\n0.117160 0.612640 0.756549 Cu\n0.619709 0.601960 0.757033 Cu\n0.378001 0.405389 0.755186 Cu\n0.346163 0.899223 0.243606 Cu\n0.362799 0.889677 0.754518 Cu\n0.866465 0.408142 0.758681 Cu\n0.865219 0.896132 0.752471 Cu\n0.125488 0.108363 0.490977 O\n0.133509 0.124964 0.994234 O\n0.109210 0.616034 0.489689 O\n0.124746 0.629418 0.990651 O\n0.620961 0.113479 0.491167 O\n0.632693 0.134979 0.994936 O\n0.607942 0.614308 0.488266 O\n0.630371 0.631870 0.992710 O\n0.129752 0.385951 0.015987 O\n0.130093 0.370191 0.505858 O\n0.129072 0.883028 0.010856 O\n0.132722 0.866581 0.499879 O\n0.632978 0.392489 0.015578 O\n0.628650 0.371330 0.502237 O\n0.630214 0.887381 0.014669 O\n0.627890 0.863993 0.495691 O\n0.369260 0.123436 0.491257 O\n0.379071 0.114759 0.992530 O\n0.364486 0.628885 0.491641 O\n0.383268 0.620516 0.996132 O\n0.875423 0.124956 0.494754 O\n0.884373 0.114482 0.999406 O\n0.863476 0.628139 0.491440 O\n0.877529 0.608925 0.991392 O\n0.380262 0.383003 0.015200 O\n0.378709 0.384496 0.502632 O\n0.379296 0.879885 0.014580 O\n0.386699 0.890380 0.510810 O\n0.878458 0.376162 0.014568 O\n0.879666 0.384493 0.503253 O\n0.881778 0.873589 0.014718 O\n0.887320 0.884109 0.503363 O\n0.099970 0.097477 0.141599 O\n0.097641 0.083035 0.638163 O\n0.081808 0.602269 0.138094 O\n0.068207 0.589218 0.638581 O\n0.588871 0.104619 0.137809 O\n0.598112 0.102011 0.648389 O\n0.585789 0.606667 0.139972 O\n0.572810 0.579949 0.638410 O\n0.428917 0.404502 0.350803 O\n0.450670 0.412801 0.868863 O\n0.425714 0.910873 0.361318 O\n0.447511 0.904701 0.867928 O\n0.929645 0.406800 0.354475 O\n0.943653 0.407164 0.868879 O\n0.941274 0.897579 0.349940 O\n0.944762 0.909732 0.867982 O\n0.342393 0.289433 0.141122 O\n0.333666 0.295155 0.640423 O\n0.318619 0.787436 0.129713 O\n0.316149 0.796021 0.638030 O\n0.845841 0.288926 0.143171 O\n0.831815 0.312637 0.643062 O\n0.845496 0.782445 0.137097 O\n0.813812 0.800555 0.634600 O\n0.181601 0.195169 0.352069 O\n0.191070 0.213750 0.865857 O\n0.196094 0.702382 0.351528 O\n0.205715 0.711986 0.871578 O\n0.685956 0.189411 0.351824 O\n0.690022 0.212774 0.852504 O\n0.697129 0.695865 0.351722 O\n0.707428 0.704903 0.868430 O\n0.436671 0.048597 0.237799 O\n0.439649 0.060241 0.743075 O\n0.423422 0.574093 0.245611 O\n0.453126 0.572439 0.764345 O\n0.923587 0.059171 0.237723 O\n0.951634 0.043111 0.748101 O\n0.925088 0.571285 0.248085 O\n0.950531 0.572625 0.765448 O\n0.172485 0.432194 0.238074 O\n0.211177 0.463928 0.749742 O\n0.163389 0.921736 0.246447 O\n0.200163 0.940086 0.766274 O\n0.670828 0.428355 0.236844 O\n0.698664 0.445129 0.761544 O\n0.681770 0.926216 0.235922 O\n0.681257 0.942283 0.753498 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.697536651826083,
"density_atomic": 0.0776541790304052,
"volume": 1854.3754089991392,
"volume_molar": 7.755076204774575,
"formula_full": "Sr16 Ca16 Co24 Cu8 O80",
"formula_reduced": "Sr2Ca2Co3CuO10",
"formula_anonymous": "AB2C2D3E10",
"energy": -956.76293909,
"energy_per_atom": -6.644187077013889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.49093909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.5311784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.806000Z",
"spacegroup": 1
},
{
"id": "mp-1247573",
"created_at": "2022-09-04T14:46:40.925368Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n11.077813 -0.028278 -0.167817\n-0.036263 15.561633 -0.043267\n-0.164800 -0.026235 11.220544\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.998886 0.114412 0.516849 Sr\n0.511589 0.377688 0.001766 Sr\n0.247221 0.385911 0.247908 Sr\n0.229161 0.123868 0.243620 Sr\n0.980286 0.121015 0.020776 Ca\n0.992284 0.614149 0.516238 Ca\n0.982893 0.615772 0.020034 Ca\n0.539466 0.129977 0.478131 Ca\n0.546279 0.121103 0.983302 Ca\n0.546088 0.629820 0.481456 Ca\n0.549634 0.628184 0.978667 Ca\n0.515780 0.375067 0.482599 Ca\n0.526875 0.870790 0.987870 Ca\n0.516945 0.870292 0.476688 Ca\n0.963593 0.385192 0.007931 Ca\n0.955497 0.387047 0.508948 Ca\n0.956872 0.878419 0.005721 Ca\n0.952740 0.880705 0.514551 Ca\n0.236653 0.397763 0.743089 Ca\n0.239227 0.882633 0.283923 Ca\n0.236035 0.891916 0.751539 Ca\n0.760684 0.385709 0.255838 Ca\n0.773799 0.374189 0.767362 Ca\n0.747472 0.867689 0.255290 Ca\n0.747423 0.869991 0.752584 Ca\n0.227828 0.114049 0.739457 Ca\n0.226623 0.619924 0.245978 Ca\n0.224788 0.619690 0.740009 Ca\n0.769374 0.115879 0.250350 Ca\n0.778285 0.122720 0.754412 Ca\n0.779008 0.622126 0.253535 Ca\n0.783609 0.621311 0.756078 Ca\n0.989165 0.990376 0.266275 Ti\n0.245973 0.974003 0.025207 Ti\n0.259570 0.244501 0.944124 Ti\n0.984500 0.253229 0.278431 Ti\n0.992198 0.995429 0.758634 Mn\n0.998888 0.498405 0.259815 Mn\n0.998387 0.497438 0.757211 Mn\n0.503269 0.992125 0.227067 Mn\n0.504696 0.986305 0.726869 Mn\n0.506120 0.503520 0.235813 Mn\n0.502839 0.487799 0.731724 Mn\n0.245957 0.998733 0.517829 Mn\n0.232859 0.517422 0.017040 Mn\n0.244508 0.503923 0.514698 Mn\n0.749680 0.999314 0.993651 Mn\n0.737393 0.001664 0.499432 Mn\n0.747872 0.501985 0.998579 Mn\n0.743085 0.503224 0.501280 Mn\n0.272674 0.249280 0.469683 Mn\n0.271200 0.739043 0.949998 Mn\n0.272277 0.739089 0.463364 Mn\n0.755908 0.247509 0.005599 Mn\n0.745395 0.249626 0.509608 Mn\n0.758577 0.747869 0.001854 Mn\n0.754954 0.747893 0.503996 Mn\n0.997067 0.252539 0.767439 Mn\n0.996973 0.751037 0.268207 Mn\n0.999881 0.754746 0.763439 Mn\n0.522727 0.252673 0.252267 Mn\n0.506909 0.253722 0.757262 Mn\n0.507985 0.745333 0.246298 Mn\n0.509958 0.745679 0.749143 Mn\n0.594399 0.248113 0.098536 O\n0.568116 0.255417 0.592863 O\n0.594651 0.755196 0.092163 O\n0.587653 0.756902 0.591516 O\n0.403603 0.204437 0.351167 O\n0.392300 0.188361 0.875334 O\n0.399140 0.677693 0.352249 O\n0.400626 0.676768 0.851224 O\n0.906460 0.237627 0.413489 O\n0.904339 0.238773 0.920231 O\n0.904921 0.735913 0.421553 O\n0.909563 0.737522 0.918934 O\n0.148776 0.253897 0.324623 O\n0.176621 0.256608 0.797036 O\n0.165665 0.750645 0.310387 O\n0.172976 0.755883 0.792019 O\n0.655229 0.218694 0.349368 O\n0.657564 0.228592 0.858052 O\n0.658232 0.728830 0.354002 O\n0.660460 0.726443 0.853479 O\n0.860911 0.266823 0.153283 O\n0.863034 0.269004 0.652378 O\n0.861012 0.773425 0.150448 O\n0.858849 0.775794 0.650371 O\n0.354995 0.518795 0.143216 O\n0.350884 0.514986 0.660159 O\n0.362716 0.034153 0.115726 O\n0.347922 0.006178 0.661569 O\n0.853876 0.487605 0.139629 O\n0.848699 0.482120 0.643671 O\n0.865482 0.976427 0.154259 O\n0.839457 0.981703 0.642393 O\n0.156719 0.005015 0.366663 O\n0.196770 0.009680 0.878853 O\n0.162270 0.506699 0.363565 O\n0.160168 0.506842 0.861860 O\n0.633651 0.022586 0.348964 O\n0.626074 0.025463 0.834231 O\n0.637517 0.526415 0.352567 O\n0.628797 0.517334 0.846605 O\n0.886142 0.009795 0.396329 O\n0.896589 0.014965 0.899967 O\n0.888304 0.514854 0.396136 O\n0.889845 0.513825 0.892094 O\n0.097851 0.476123 0.120655 O\n0.096460 0.474971 0.619473 O\n0.114102 0.967095 0.121225 O\n0.097740 0.975132 0.624626 O\n0.605229 0.504253 0.093759 O\n0.587559 0.497305 0.584346 O\n0.604967 0.989823 0.083806 O\n0.582258 0.994606 0.576199 O\n0.983252 0.375926 0.293430 O\n0.995957 0.373087 0.798256 O\n0.002240 0.873429 0.303708 O\n0.006603 0.876980 0.803495 O\n0.482679 0.375819 0.268156 O\n0.447988 0.377339 0.788412 O\n0.456158 0.871229 0.275578 O\n0.472371 0.872586 0.786880 O\n0.995074 0.122608 0.235990 O\n0.007340 0.125496 0.737776 O\n0.998326 0.628396 0.229994 O\n0.999867 0.631128 0.725456 O\n0.175076 0.177462 0.040103 O\n0.232434 0.130531 0.533971 O\n0.197221 0.641365 0.038159 O\n0.209888 0.630461 0.534824 O\n0.758503 0.121746 0.038575 O\n0.746941 0.125706 0.542606 O\n0.760484 0.628056 0.035428 O\n0.754546 0.625634 0.544133 O\n0.299952 0.378803 0.498620 O\n0.287990 0.348217 0.014658 O\n0.296080 0.872940 0.492735 O\n0.303714 0.864529 0.004322 O\n0.737765 0.375563 0.467086 O\n0.746985 0.373333 0.976683 O\n0.739134 0.874213 0.465508 O\n0.745894 0.874336 0.961356 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.8488750138511585,
"density_atomic": 0.07446316808668049,
"volume": 1933.8419744963528,
"volume_molar": 8.087408734731504,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1130.54997389,
"energy_per_atom": -7.851041485347222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1028.88597389,
"band_gap": 0.1164999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 116.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.939000Z",
"spacegroup": 1
},
{
"id": "mp-1229186",
"created_at": "2022-09-04T14:44:04.364350Z",
"structure_string": "Ca8 Mg16 S24 O96\n1.0\n7.434667 0.000000 0.000000\n0.000000 16.892418 0.000000\n0.000000 8.445486 14.634243\nCa Mg S O\n8 16 24 96\ndirect\n0.033373 0.522044 0.991592 Ca\n0.033412 0.991592 0.486405 Ca\n0.033382 0.486420 0.521957 Ca\n0.533373 0.477956 0.008408 Ca\n0.533412 0.008408 0.513595 Ca\n0.533382 0.513580 0.478043 Ca\n0.529036 0.988858 0.004174 Ca\n0.029036 0.011142 0.995826 Ca\n0.582273 0.333330 0.333332 Mg\n0.082273 0.666670 0.666668 Mg\n0.076695 0.158652 0.172649 Mg\n0.077449 0.173144 0.668008 Mg\n0.077736 0.667505 0.158939 Mg\n0.576695 0.841348 0.827351 Mg\n0.577449 0.826856 0.331992 Mg\n0.577736 0.332495 0.841061 Mg\n0.987830 0.333337 0.333334 Mg\n0.487830 0.666663 0.666666 Mg\n0.482147 0.174781 0.161917 Mg\n0.483123 0.161259 0.664084 Mg\n0.483508 0.664590 0.174554 Mg\n0.982147 0.825219 0.838083 Mg\n0.983123 0.838741 0.335916 Mg\n0.983508 0.335410 0.825446 Mg\n0.777961 0.165228 0.016904 S\n0.781778 0.017123 0.818084 S\n0.783509 0.818189 0.164910 S\n0.277961 0.834772 0.983096 S\n0.281778 0.982877 0.181916 S\n0.283509 0.181811 0.835090 S\n0.785427 0.319489 0.164110 S\n0.785444 0.164120 0.516344 S\n0.785499 0.516321 0.319540 S\n0.285427 0.680511 0.835890 S\n0.285444 0.835880 0.483656 S\n0.285499 0.483679 0.680460 S\n0.273855 0.336136 0.982817 S\n0.274010 0.982867 0.680986 S\n0.274239 0.681032 0.336125 S\n0.773855 0.663864 0.017183 S\n0.774010 0.017133 0.319014 S\n0.774239 0.318968 0.663875 S\n0.787003 0.516848 0.818382 S\n0.786857 0.818429 0.664744 S\n0.786942 0.664779 0.516810 S\n0.287003 0.483152 0.181618 S\n0.286857 0.181571 0.335256 S\n0.286942 0.335221 0.483190 S\n0.782861 0.304527 0.259363 O\n0.782650 0.259370 0.436058 O\n0.782400 0.435990 0.304613 O\n0.282861 0.695473 0.740637 O\n0.282650 0.740630 0.563942 O\n0.282400 0.564010 0.695387 O\n0.813257 0.418562 0.099327 O\n0.813058 0.099319 0.482038 O\n0.812863 0.482026 0.418640 O\n0.313257 0.581438 0.900673 O\n0.313058 0.900681 0.517962 O\n0.312863 0.517974 0.581360 O\n0.245911 0.401487 0.016542 O\n0.246446 0.016667 0.581892 O\n0.246316 0.581956 0.401406 O\n0.745911 0.598513 0.983458 O\n0.746446 0.983333 0.418108 O\n0.746316 0.418044 0.598594 O\n0.613242 0.155428 0.068978 O\n0.613827 0.067827 0.778315 O\n0.612687 0.781408 0.151491 O\n0.113242 0.844572 0.931022 O\n0.113827 0.932173 0.221685 O\n0.112687 0.218592 0.848509 O\n0.789546 0.482351 0.918619 O\n0.789531 0.918674 0.599017 O\n0.789535 0.599016 0.482309 O\n0.289546 0.517649 0.081381 O\n0.289531 0.081326 0.400983 O\n0.289535 0.400984 0.517691 O\n0.769101 0.100163 0.981508 O\n0.780642 0.982095 0.918570 O\n0.786123 0.918776 0.099913 O\n0.269101 0.899837 0.018492 O\n0.280642 0.017905 0.081430 O\n0.286123 0.081224 0.900087 O\n0.272574 0.240979 0.063500 O\n0.273187 0.063554 0.695509 O\n0.273809 0.695546 0.240949 O\n0.772574 0.759021 0.936500 O\n0.773187 0.936446 0.304491 O\n0.773809 0.304454 0.759051 O\n0.624023 0.572073 0.778427 O\n0.623979 0.778451 0.649459 O\n0.624000 0.649506 0.572041 O\n0.124023 0.427927 0.221573 O\n0.123979 0.221549 0.350541 O\n0.124000 0.350494 0.427959 O\n0.132075 0.347425 0.917930 O\n0.131879 0.918154 0.734255 O\n0.132140 0.734465 0.347414 O\n0.632075 0.652575 0.082070 O\n0.631879 0.081846 0.265745 O\n0.632140 0.265535 0.652586 O\n0.455017 0.355342 0.938992 O\n0.455080 0.938865 0.705918 O\n0.455298 0.705802 0.355350 O\n0.955017 0.644658 0.061008 O\n0.955080 0.061135 0.294082 O\n0.955298 0.294198 0.644650 O\n0.787413 0.260445 0.936431 O\n0.788456 0.936343 0.803723 O\n0.788116 0.803117 0.260305 O\n0.287413 0.739555 0.063569 O\n0.288456 0.063657 0.196277 O\n0.288116 0.196883 0.739695 O\n0.783370 0.435753 0.804296 O\n0.782876 0.804406 0.759884 O\n0.783196 0.759934 0.435718 O\n0.283370 0.564247 0.195704 O\n0.282876 0.195594 0.240116 O\n0.283196 0.240066 0.564282 O\n0.941996 0.144208 0.073591 O\n0.942688 0.075095 0.779655 O\n0.941559 0.777219 0.147102 O\n0.441996 0.855792 0.926409 O\n0.442688 0.924905 0.220345 O\n0.441559 0.222781 0.852898 O\n0.929313 0.265308 0.155391 O\n0.929562 0.155471 0.579036 O\n0.929929 0.578747 0.265631 O\n0.429313 0.734692 0.844609 O\n0.429562 0.844529 0.420964 O\n0.429929 0.421253 0.734369 O\n0.606327 0.295594 0.141475 O\n0.606514 0.141395 0.563107 O\n0.606777 0.563372 0.295329 O\n0.106327 0.704406 0.858525 O\n0.106514 0.858605 0.436893 O\n0.106777 0.436628 0.704671 O\n0.952983 0.570046 0.779212 O\n0.952934 0.779232 0.650810 O\n0.952951 0.650785 0.569982 O\n0.452983 0.429954 0.220788 O\n0.452934 0.220768 0.349190 O\n0.452951 0.349215 0.430018 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"S",
"O"
],
"chemical_system": "Ca-Mg-O-S",
"density": 2.7240415841309167,
"density_atomic": 0.07834997988864738,
"volume": 1837.907300099576,
"volume_molar": 7.686205878493896,
"formula_full": "Ca8 Mg16 S24 O96",
"formula_reduced": "CaMg2(SO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -974.32538608,
"energy_per_atom": -6.766148514444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -908.37338608,
"band_gap": 5.8318,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1142793,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.402000Z",
"spacegroup": 4
}
]
}