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=-energy&page=12141",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12139",
"results": [
{
"id": "mp-1076196",
"created_at": "2022-09-04T14:39:07.513416Z",
"structure_string": "Ba4 Sr28 Ti24 Mn8 O80\n1.0\n-0.000817 0.007509 11.293801\n11.392560 -0.005161 -0.000865\n-5.703096 15.994837 -5.636883\nBa Sr Ti Mn O\n4 28 24 8 80\ndirect\n0.310403 0.060585 0.122093 Ba\n0.310698 0.562613 0.118889 Ba\n0.811089 0.063767 0.122496 Ba\n0.062501 0.806546 0.121626 Ba\n0.301920 0.057863 0.604967 Sr\n0.306517 0.561640 0.608690 Sr\n0.804544 0.061664 0.608336 Sr\n0.808774 0.559378 0.112757 Sr\n0.805102 0.561575 0.609753 Sr\n0.196668 0.442600 0.388623 Sr\n0.194675 0.439566 0.889464 Sr\n0.191423 0.932999 0.382553 Sr\n0.195901 0.938801 0.889737 Sr\n0.695911 0.441960 0.388004 Sr\n0.695205 0.437623 0.887333 Sr\n0.698823 0.934265 0.386163 Sr\n0.698748 0.937113 0.893817 Sr\n0.060085 0.305346 0.112205 Sr\n0.057079 0.297486 0.609139 Sr\n0.055912 0.800542 0.609296 Sr\n0.555047 0.305877 0.113602 Sr\n0.556475 0.298301 0.609263 Sr\n0.558095 0.797396 0.112029 Sr\n0.554553 0.792066 0.604227 Sr\n0.440753 0.196675 0.385733 Sr\n0.444578 0.201960 0.890268 Sr\n0.446523 0.692716 0.385270 Sr\n0.445921 0.699801 0.889413 Sr\n0.947923 0.201074 0.388386 Sr\n0.944313 0.203756 0.888085 Sr\n0.945908 0.697888 0.388537 Sr\n0.945826 0.699109 0.890516 Sr\n0.997556 0.997970 0.992767 Ti\n0.002925 0.000250 0.500491 Ti\n0.999058 0.497313 0.996803 Ti\n0.005672 0.503500 0.505559 Ti\n0.498722 0.997313 0.992749 Ti\n0.498887 0.993355 0.489949 Ti\n0.501274 0.496466 0.994863 Ti\n0.503475 0.498765 0.501523 Ti\n0.249882 0.248486 0.996570 Ti\n0.253497 0.251802 0.502607 Ti\n0.252027 0.749160 0.997804 Ti\n0.253041 0.749673 0.500549 Ti\n0.755957 0.254513 0.006706 Ti\n0.756092 0.252826 0.503548 Ti\n0.751062 0.747572 0.998503 Ti\n0.754083 0.750392 0.501372 Ti\n0.120713 0.107861 0.255537 Ti\n0.115610 0.606781 0.251096 Ti\n0.620304 0.102839 0.254254 Ti\n0.602635 0.084399 0.748778 Ti\n0.622308 0.608568 0.251108 Ti\n0.366530 0.393777 0.251943 Ti\n0.866131 0.401125 0.252862 Ti\n0.867991 0.881136 0.251863 Ti\n0.105497 0.093993 0.748734 Mn\n0.107454 0.592889 0.750395 Mn\n0.606266 0.593195 0.749395 Mn\n0.354763 0.408719 0.748500 Mn\n0.374792 0.875368 0.249616 Mn\n0.355258 0.898621 0.747778 Mn\n0.857288 0.409806 0.749219 Mn\n0.857281 0.906689 0.747889 Mn\n0.122577 0.118530 0.487553 O\n0.121464 0.123673 0.993621 O\n0.124252 0.621755 0.492342 O\n0.124866 0.624347 0.994807 O\n0.624452 0.121047 0.491501 O\n0.623308 0.124095 0.994521 O\n0.622001 0.619572 0.489196 O\n0.624936 0.622236 0.995457 O\n0.127597 0.374506 0.004289 O\n0.129786 0.376772 0.505180 O\n0.126843 0.878557 0.002904 O\n0.129169 0.875167 0.502539 O\n0.629508 0.375249 0.003790 O\n0.628850 0.373515 0.501308 O\n0.628569 0.878386 0.007850 O\n0.631141 0.879193 0.508577 O\n0.374271 0.118011 0.491082 O\n0.376158 0.122200 0.995106 O\n0.374529 0.619919 0.491446 O\n0.376518 0.621105 0.993300 O\n0.873119 0.119791 0.489646 O\n0.873758 0.123669 0.994161 O\n0.875107 0.621106 0.493288 O\n0.872561 0.620518 0.995101 O\n0.382394 0.376623 0.005421 O\n0.380365 0.378109 0.505967 O\n0.383551 0.880407 0.004098 O\n0.382335 0.880219 0.506650 O\n0.877042 0.376411 0.002315 O\n0.881063 0.379304 0.504693 O\n0.880017 0.880878 0.006645 O\n0.880036 0.879147 0.506813 O\n0.068653 0.095183 0.140415 O\n0.073228 0.079218 0.623340 O\n0.060189 0.568155 0.130233 O\n0.071517 0.580332 0.624819 O\n0.573917 0.097864 0.141777 O\n0.586694 0.097385 0.645770 O\n0.574017 0.576534 0.132599 O\n0.571656 0.578642 0.623430 O\n0.431488 0.415261 0.369648 O\n0.445079 0.418116 0.872169 O\n0.447613 0.915621 0.377112 O\n0.447251 0.922626 0.872632 O\n0.938139 0.420331 0.368476 O\n0.945776 0.422041 0.872771 O\n0.933001 0.912566 0.370868 O\n0.936238 0.920822 0.871851 O\n0.315971 0.307054 0.131516 O\n0.317534 0.291797 0.623285 O\n0.322738 0.805772 0.121164 O\n0.320473 0.795821 0.624102 O\n0.818156 0.312717 0.130772 O\n0.820401 0.297133 0.622475 O\n0.813801 0.798515 0.131355 O\n0.815541 0.793467 0.625749 O\n0.186175 0.212539 0.370733 O\n0.197025 0.202657 0.873495 O\n0.189028 0.697138 0.371134 O\n0.197352 0.705106 0.873803 O\n0.699228 0.209238 0.365751 O\n0.686222 0.197131 0.853641 O\n0.692173 0.701405 0.372353 O\n0.693632 0.705317 0.874873 O\n0.480384 0.040506 0.261899 O\n0.439302 0.067280 0.747257 O\n0.480104 0.520389 0.257881 O\n0.422851 0.576865 0.748280 O\n0.981290 0.021660 0.259386 O\n0.922973 0.074116 0.748036 O\n0.962514 0.537724 0.252364 O\n0.924407 0.578430 0.749252 O\n0.213498 0.468743 0.251352 O\n0.172558 0.422459 0.748727 O\n0.232036 0.993773 0.259947 O\n0.177208 0.926874 0.749305 O\n0.710548 0.456761 0.251746 O\n0.674675 0.426315 0.747989 O\n0.718236 0.970346 0.250103 O\n0.665442 0.934568 0.748597 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sr-Ti",
"density": 4.736780812246987,
"density_atomic": 0.06996641257009115,
"volume": 2058.130390146033,
"volume_molar": 8.607188133259115,
"formula_full": "Ba4 Sr28 Ti24 Mn8 O80",
"formula_reduced": "BaSr7Ti6Mn2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1169.73757102,
"energy_per_atom": -8.123177576527777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1101.43357102,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.412763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.968000Z",
"spacegroup": 1
},
{
"id": "mp-1076186",
"created_at": "2022-09-04T14:47:24.253006Z",
"structure_string": "Ba12 Sr20 Ti28 Mn4 O80\n1.0\n0.003386 -0.004630 11.418504\n11.459440 -0.009003 0.003643\n-5.743576 16.009182 -5.717528\nBa Sr Ti Mn O\n12 20 28 4 80\ndirect\n0.309496 0.060915 0.122084 Ba\n0.310327 0.563540 0.122650 Ba\n0.808057 0.061914 0.123660 Ba\n0.805514 0.561324 0.120147 Ba\n0.188697 0.937413 0.379328 Ba\n0.192128 0.936242 0.884797 Ba\n0.687291 0.433947 0.880092 Ba\n0.058928 0.310927 0.123375 Ba\n0.058824 0.810356 0.121255 Ba\n0.559107 0.309285 0.122816 Ba\n0.558707 0.809036 0.120972 Ba\n0.938951 0.699389 0.883531 Ba\n0.303438 0.060131 0.604525 Sr\n0.306171 0.561349 0.608815 Sr\n0.802603 0.056168 0.605461 Sr\n0.800377 0.567735 0.605465 Sr\n0.194615 0.443167 0.386952 Sr\n0.192887 0.438361 0.888261 Sr\n0.691325 0.437551 0.384500 Sr\n0.690999 0.942194 0.383506 Sr\n0.695356 0.945119 0.894618 Sr\n0.053445 0.298686 0.608107 Sr\n0.056460 0.791555 0.604615 Sr\n0.551654 0.293847 0.607759 Sr\n0.550626 0.795135 0.602234 Sr\n0.440162 0.193117 0.383951 Sr\n0.443751 0.198826 0.892338 Sr\n0.439676 0.694811 0.382987 Sr\n0.445274 0.699841 0.889301 Sr\n0.944767 0.196120 0.386232 Sr\n0.946686 0.200327 0.892442 Sr\n0.942070 0.692335 0.385091 Sr\n0.998800 0.004068 0.002920 Ti\n0.998252 0.997880 0.497539 Ti\n0.002771 0.502048 0.006943 Ti\n0.002871 0.499459 0.502132 Ti\n0.499052 0.998700 0.998263 Ti\n0.501116 0.996883 0.496521 Ti\n0.494168 0.495671 0.993251 Ti\n0.501801 0.499341 0.501408 Ti\n0.251708 0.253504 0.005659 Ti\n0.252551 0.253484 0.502890 Ti\n0.248556 0.746496 0.997011 Ti\n0.251773 0.749942 0.500385 Ti\n0.749752 0.248801 0.001105 Ti\n0.749661 0.248569 0.496304 Ti\n0.746180 0.749512 0.996487 Ti\n0.749678 0.751452 0.496304 Ti\n0.123707 0.116268 0.254526 Ti\n0.106951 0.088605 0.744454 Ti\n0.125327 0.609653 0.254966 Ti\n0.619415 0.113265 0.253966 Ti\n0.601697 0.089275 0.747857 Ti\n0.621588 0.613086 0.254377 Ti\n0.377876 0.389517 0.256151 Ti\n0.370483 0.890510 0.252406 Ti\n0.870962 0.394047 0.255252 Ti\n0.857089 0.405722 0.740480 Ti\n0.872062 0.892451 0.253966 Ti\n0.846956 0.909768 0.747961 Ti\n0.118741 0.587059 0.746680 Mn\n0.601985 0.606722 0.746153 Mn\n0.354414 0.402130 0.747292 Mn\n0.369434 0.902495 0.746645 Mn\n0.121117 0.125064 0.494314 O\n0.120237 0.125596 0.994856 O\n0.122272 0.621667 0.491864 O\n0.121574 0.619589 0.994571 O\n0.624842 0.123021 0.495211 O\n0.621396 0.121998 0.996538 O\n0.621752 0.620752 0.488970 O\n0.619753 0.623639 0.995067 O\n0.122785 0.373537 0.999233 O\n0.130346 0.377906 0.506514 O\n0.123739 0.874800 0.001263 O\n0.129946 0.878253 0.510030 O\n0.623330 0.372543 0.001052 O\n0.632705 0.379198 0.511080 O\n0.625547 0.876210 0.003123 O\n0.628701 0.877707 0.504378 O\n0.375855 0.121587 0.493293 O\n0.371192 0.122882 0.993933 O\n0.371261 0.618146 0.488755 O\n0.372221 0.620085 0.995175 O\n0.871412 0.120089 0.492383 O\n0.871488 0.124355 0.997526 O\n0.873648 0.622701 0.494275 O\n0.871981 0.620898 0.994843 O\n0.373991 0.375284 0.001168 O\n0.381472 0.379981 0.507468 O\n0.376908 0.875409 0.001938 O\n0.378803 0.875748 0.504376 O\n0.874770 0.372937 0.998229 O\n0.880111 0.380671 0.509275 O\n0.872498 0.879410 0.003390 O\n0.881386 0.880198 0.509936 O\n0.063189 0.074343 0.132047 O\n0.072194 0.096802 0.638082 O\n0.062125 0.566169 0.129857 O\n0.076648 0.585460 0.626643 O\n0.564381 0.071684 0.132440 O\n0.572994 0.076144 0.633663 O\n0.566416 0.574728 0.135004 O\n0.568447 0.589503 0.623734 O\n0.437624 0.413590 0.373389 O\n0.437543 0.420318 0.873411 O\n0.441173 0.920289 0.372584 O\n0.442451 0.922590 0.869490 O\n0.937705 0.416767 0.373395 O\n0.933375 0.393891 0.845215 O\n0.932614 0.914824 0.373165 O\n0.922374 0.933038 0.863932 O\n0.312906 0.310629 0.130732 O\n0.324084 0.291631 0.624339 O\n0.315632 0.809922 0.130788 O\n0.326520 0.791918 0.626316 O\n0.814165 0.311159 0.132753 O\n0.832478 0.283710 0.639083 O\n0.815194 0.809213 0.133333 O\n0.813367 0.805743 0.634348 O\n0.188221 0.208314 0.372954 O\n0.184612 0.196502 0.852698 O\n0.182957 0.697941 0.373411 O\n0.193153 0.692763 0.870997 O\n0.688583 0.204997 0.374963 O\n0.684473 0.178730 0.864908 O\n0.690475 0.710657 0.372487 O\n0.685934 0.702886 0.872409 O\n0.493655 0.016759 0.260324 O\n0.439391 0.075543 0.746922 O\n0.492828 0.513905 0.261138 O\n0.428510 0.567647 0.748095 O\n0.993904 0.013658 0.259756 O\n0.948440 0.046653 0.746856 O\n0.985690 0.518473 0.257888 O\n0.933480 0.542050 0.736318 O\n0.240050 0.490898 0.259018 O\n0.176646 0.419407 0.747201 O\n0.248101 0.003666 0.255739 O\n0.187610 0.949630 0.737898 O\n0.740584 0.494466 0.261933 O\n0.701374 0.448644 0.737545 O\n0.742957 0.997271 0.260245 O\n0.679984 0.935567 0.746402 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sr-Ti",
"density": 4.948783324701604,
"density_atomic": 0.06877111635709675,
"volume": 2093.902318704182,
"volume_molar": 8.756787847865947,
"formula_full": "Ba12 Sr20 Ti28 Mn4 O80",
"formula_reduced": "Ba3Sr5Ti7MnO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1170.34379454,
"energy_per_atom": -8.127387462083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1108.71179454,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.9427766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.059000Z",
"spacegroup": 1
},
{
"id": "mp-1212069",
"created_at": "2022-09-04T14:46:29.341033Z",
"structure_string": "Na12 Sr6 Ge48 O108\n1.0\n-5.797837 -10.042149 0.000000\n-5.797837 10.042149 -0.000000\n0.000000 -0.000000 -19.608639\nNa Sr Ge O\n12 6 48 108\ndirect\n0.993152 0.330270 0.962665 Na\n0.006848 0.669730 0.037335 Na\n0.337118 0.006848 0.962665 Na\n0.662882 0.669730 0.537335 Na\n0.662882 0.993152 0.037335 Na\n0.337118 0.330270 0.462665 Na\n0.669730 0.662882 0.962665 Na\n0.330270 0.993152 0.537335 Na\n0.330270 0.337118 0.037335 Na\n0.669730 0.006848 0.462665 Na\n0.006848 0.337118 0.537335 Na\n0.993152 0.662882 0.462665 Na\n0.665682 0.665682 0.750000 Sr\n0.334318 0.334318 0.250000 Sr\n0.000000 0.334318 0.750000 Sr\n-0.000000 0.665682 0.250000 Sr\n0.334318 0.000000 0.750000 Sr\n0.665682 -0.000000 0.250000 Sr\n0.666667 0.333333 0.977086 Ge\n0.333333 0.666667 0.022914 Ge\n0.333333 0.666667 0.522914 Ge\n0.666667 0.333333 0.477086 Ge\n0.666667 0.333333 0.727016 Ge\n0.333333 0.666667 0.272984 Ge\n0.333333 0.666667 0.772984 Ge\n0.666667 0.333333 0.227016 Ge\n-0.000000 -0.000000 0.000000 Ge\n-0.000000 -0.000000 0.500000 Ge\n0.827376 0.005031 0.873399 Ge\n0.172624 0.994969 0.126601 Ge\n0.177654 0.172624 0.873399 Ge\n0.822346 0.994969 0.626601 Ge\n0.822346 0.827376 0.126601 Ge\n0.177654 0.005031 0.373399 Ge\n0.994969 0.822346 0.873399 Ge\n0.005031 0.827376 0.626601 Ge\n0.005031 0.177654 0.126601 Ge\n0.994969 0.172624 0.373399 Ge\n0.172624 0.177654 0.626601 Ge\n0.827376 0.822346 0.373399 Ge\n0.660980 0.147232 0.850471 Ge\n0.339020 0.852768 0.149529 Ge\n0.486251 0.339020 0.850471 Ge\n0.513749 0.852768 0.649529 Ge\n0.513749 0.660980 0.149529 Ge\n0.486251 0.147232 0.350471 Ge\n0.852768 0.513749 0.850471 Ge\n0.147232 0.660980 0.649529 Ge\n0.147232 0.486251 0.149529 Ge\n0.852768 0.339020 0.350471 Ge\n0.339020 0.486251 0.649529 Ge\n0.660980 0.513749 0.350471 Ge\n0.510232 0.845446 0.893337 Ge\n0.489768 0.154554 0.106663 Ge\n0.335214 0.489768 0.893337 Ge\n0.664786 0.154554 0.606663 Ge\n0.664786 0.510232 0.106663 Ge\n0.335214 0.845446 0.393337 Ge\n0.154554 0.664786 0.893337 Ge\n0.845446 0.510232 0.606663 Ge\n0.845446 0.335214 0.106663 Ge\n0.154554 0.489768 0.393337 Ge\n0.489768 0.335214 0.606663 Ge\n0.510232 0.664786 0.393337 Ge\n-0.000000 -0.000000 0.750000 Ge\n-0.000000 -0.000000 0.250000 Ge\n0.736122 0.245581 0.922509 O\n0.263878 0.754419 0.077491 O\n0.509459 0.263878 0.922509 O\n0.490541 0.754419 0.577491 O\n0.490541 0.736122 0.077491 O\n0.509459 0.245581 0.422509 O\n0.754419 0.490541 0.922509 O\n0.245581 0.736122 0.577491 O\n0.245581 0.509459 0.077491 O\n0.754419 0.263878 0.422509 O\n0.263878 0.509459 0.577491 O\n0.736122 0.490541 0.422509 O\n0.677639 0.895686 0.920501 O\n0.322361 0.104314 0.079499 O\n0.218047 0.322361 0.920501 O\n0.781953 0.104314 0.579499 O\n0.781953 0.677639 0.079499 O\n0.218047 0.895686 0.420501 O\n0.104314 0.781953 0.920501 O\n0.895686 0.677639 0.579499 O\n0.895686 0.218047 0.079499 O\n0.104314 0.322361 0.420501 O\n0.322361 0.218047 0.579499 O\n0.677639 0.781953 0.420501 O\n0.819609 0.401493 0.782319 O\n0.180391 0.598507 0.217681 O\n0.581884 0.180391 0.782319 O\n0.418116 0.598507 0.717681 O\n0.418116 0.819609 0.217681 O\n0.581884 0.401493 0.282319 O\n0.598507 0.418116 0.782319 O\n0.401493 0.819609 0.717681 O\n0.401493 0.581884 0.217681 O\n0.598507 0.180391 0.282319 O\n0.180391 0.581884 0.717681 O\n0.819609 0.418116 0.282319 O\n0.938747 0.093314 0.941009 O\n0.061253 0.906686 0.058991 O\n0.154568 0.061253 0.941009 O\n0.845432 0.906686 0.558991 O\n0.845432 0.938747 0.058991 O\n0.154568 0.093314 0.441009 O\n0.906686 0.845432 0.941009 O\n0.093314 0.938747 0.558991 O\n0.093314 0.154568 0.058991 O\n0.906686 0.061253 0.441009 O\n0.061253 0.154568 0.558991 O\n0.938747 0.845432 0.441009 O\n0.796222 0.121266 0.825122 O\n0.203778 0.878734 0.174878 O\n0.325044 0.203778 0.825122 O\n0.674956 0.878734 0.674878 O\n0.674956 0.796222 0.174878 O\n0.325044 0.121266 0.325122 O\n0.878734 0.674956 0.825122 O\n0.121266 0.796222 0.674878 O\n0.121266 0.325044 0.174878 O\n0.878734 0.203778 0.325122 O\n0.203778 0.325044 0.674878 O\n0.796222 0.674956 0.325122 O\n0.481342 0.488948 0.865153 O\n0.518658 0.511052 0.134847 O\n0.007605 0.518658 0.865153 O\n0.992395 0.511052 0.634847 O\n0.992395 0.481342 0.134847 O\n0.007605 0.488948 0.365153 O\n0.511052 0.992395 0.865153 O\n0.488948 0.481342 0.634847 O\n0.488948 0.007605 0.134847 O\n0.511052 0.518658 0.365153 O\n0.518658 0.007605 0.634847 O\n0.481342 0.992395 0.365153 O\n0.846123 0.907467 0.808633 O\n0.153877 0.092533 0.191367 O\n0.061345 0.153877 0.808633 O\n0.938655 0.092533 0.691367 O\n0.938655 0.846123 0.191367 O\n0.061345 0.907467 0.308633 O\n0.092533 0.938655 0.808633 O\n0.907467 0.846123 0.691367 O\n0.907467 0.061345 0.191367 O\n0.092533 0.153877 0.308633 O\n0.153877 0.061345 0.691367 O\n0.846123 0.938655 0.308633 O\n0.403927 0.580277 0.968399 O\n0.596073 0.419723 0.031601 O\n0.176350 0.596073 0.968399 O\n0.823650 0.419723 0.531601 O\n0.823650 0.403927 0.031601 O\n0.176350 0.580277 0.468399 O\n0.419723 0.823650 0.968399 O\n0.580277 0.403927 0.531601 O\n0.580277 0.176350 0.031601 O\n0.419723 0.596073 0.468399 O\n0.596073 0.176350 0.531601 O\n0.403927 0.823650 0.468399 O\n0.487436 0.728545 0.829565 O\n0.512564 0.271455 0.170435 O\n0.241109 0.512564 0.829565 O\n0.758891 0.271455 0.670435 O\n0.758891 0.487436 0.170435 O\n0.241109 0.728545 0.329565 O\n0.271455 0.758891 0.829565 O\n0.728545 0.487436 0.670435 O\n0.728545 0.241109 0.170435 O\n0.271455 0.512564 0.329565 O\n0.512564 0.241109 0.670435 O\n0.487436 0.758891 0.329565 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Ge",
"O"
],
"chemical_system": "Ge-Na-O-Sr",
"density": 4.375271811301529,
"density_atomic": 0.07620424052332692,
"volume": 2283.3374993972516,
"volume_molar": 7.9026320827337155,
"formula_full": "Na12 Sr6 Ge48 O108",
"formula_reduced": "Na2Sr(Ge4O9)2",
"formula_anonymous": "AB2C8D18",
"energy": -1170.35629939,
"energy_per_atom": -6.726185628678161,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1096.16029939,
"band_gap": 2.9601,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.341000Z",
"spacegroup": 165
},
{
"id": "mp-1210469",
"created_at": "2022-09-04T14:42:10.521317Z",
"structure_string": "Rb12 Ba6 Ge48 O108\n1.0\n-6.003530 -10.398419 0.000000\n-6.003530 10.398419 0.000000\n0.000000 0.000000 -19.597869\nRb Ba Ge O\n12 6 48 108\ndirect\n0.998708 0.336061 0.960268 Rb\n0.001292 0.663939 0.039732 Rb\n0.337353 0.001292 0.960268 Rb\n0.662647 0.663939 0.539732 Rb\n0.662647 0.998708 0.039732 Rb\n0.337353 0.336061 0.460268 Rb\n0.663939 0.662647 0.960268 Rb\n0.336061 0.998708 0.539732 Rb\n0.336061 0.337353 0.039732 Rb\n0.663939 0.001292 0.460268 Rb\n0.001292 0.337353 0.539732 Rb\n0.998708 0.662647 0.460268 Rb\n0.664782 0.664782 0.750000 Ba\n0.335218 0.335218 0.250000 Ba\n0.000000 0.335218 0.750000 Ba\n1.000000 0.664782 0.250000 Ba\n0.335218 0.000000 0.750000 Ba\n0.664782 1.000000 0.250000 Ba\n0.666667 0.333333 0.977871 Ge\n0.333333 0.666667 0.022129 Ge\n0.333333 0.666667 0.522129 Ge\n0.666667 0.333333 0.477871 Ge\n0.666667 0.333333 0.728091 Ge\n0.333333 0.666667 0.271909 Ge\n0.333333 0.666667 0.771909 Ge\n0.666667 0.333333 0.228091 Ge\n-0.000000 0.000000 0.000000 Ge\n-0.000000 0.000000 0.500000 Ge\n0.824974 0.003473 0.872370 Ge\n0.175026 0.996527 0.127630 Ge\n0.178499 0.175026 0.872370 Ge\n0.821501 0.996527 0.627630 Ge\n0.821501 0.824974 0.127630 Ge\n0.178499 0.003473 0.372370 Ge\n0.996527 0.821501 0.872370 Ge\n0.003473 0.824974 0.627630 Ge\n0.003473 0.178499 0.127630 Ge\n0.996527 0.175026 0.372370 Ge\n0.175026 0.178499 0.627630 Ge\n0.824974 0.821501 0.372370 Ge\n0.661526 0.144195 0.850724 Ge\n0.338474 0.855805 0.149276 Ge\n0.482669 0.338474 0.850724 Ge\n0.517331 0.855805 0.649276 Ge\n0.517331 0.661526 0.149276 Ge\n0.482669 0.144195 0.350724 Ge\n0.855805 0.517331 0.850724 Ge\n0.144195 0.661526 0.649276 Ge\n0.144195 0.482669 0.149276 Ge\n0.855805 0.338474 0.350724 Ge\n0.338474 0.482669 0.649276 Ge\n0.661526 0.517331 0.350724 Ge\n0.512120 0.845515 0.890925 Ge\n0.487880 0.154485 0.109075 Ge\n0.333394 0.487880 0.890925 Ge\n0.666606 0.154485 0.609075 Ge\n0.666606 0.512120 0.109075 Ge\n0.333394 0.845515 0.390925 Ge\n0.154485 0.666606 0.890925 Ge\n0.845515 0.512120 0.609075 Ge\n0.845515 0.333394 0.109075 Ge\n0.154485 0.487880 0.390925 Ge\n0.487880 0.333394 0.609075 Ge\n0.512120 0.666606 0.390925 Ge\n-0.000000 0.000000 0.750000 Ge\n-0.000000 0.000000 0.250000 Ge\n0.725729 0.240370 0.923482 O\n0.274271 0.759630 0.076518 O\n0.514641 0.274271 0.923482 O\n0.485359 0.759630 0.576518 O\n0.485359 0.725729 0.076518 O\n0.514641 0.240370 0.423482 O\n0.759630 0.485359 0.923482 O\n0.240370 0.725729 0.576518 O\n0.240370 0.514641 0.076518 O\n0.759630 0.274271 0.423482 O\n0.274271 0.514641 0.576518 O\n0.725729 0.485359 0.423482 O\n0.675513 0.893651 0.914156 O\n0.324487 0.106349 0.085844 O\n0.218138 0.324487 0.914156 O\n0.781862 0.106349 0.585844 O\n0.781862 0.675513 0.085844 O\n0.218138 0.893651 0.414156 O\n0.106349 0.781862 0.914156 O\n0.893651 0.675513 0.585844 O\n0.893651 0.218138 0.085844 O\n0.106349 0.324487 0.414156 O\n0.324487 0.218138 0.585844 O\n0.675513 0.781862 0.414156 O\n0.816678 0.407058 0.782691 O\n0.183322 0.592942 0.217309 O\n0.590380 0.183322 0.782691 O\n0.409620 0.592942 0.717309 O\n0.409620 0.816678 0.217309 O\n0.590380 0.407058 0.282691 O\n0.592942 0.409620 0.782691 O\n0.407058 0.816678 0.717309 O\n0.407058 0.590380 0.217309 O\n0.592942 0.183322 0.282691 O\n0.183322 0.590380 0.717309 O\n0.816678 0.409620 0.282691 O\n0.930909 0.081159 0.941275 O\n0.069091 0.918841 0.058725 O\n0.150250 0.069091 0.941275 O\n0.849750 0.918841 0.558725 O\n0.849750 0.930909 0.058725 O\n0.150250 0.081159 0.441275 O\n0.918841 0.849750 0.941275 O\n0.081159 0.930909 0.558725 O\n0.081159 0.150250 0.058725 O\n0.918841 0.069091 0.441275 O\n0.069091 0.150250 0.558725 O\n0.930909 0.849750 0.441275 O\n0.794543 0.120327 0.828056 O\n0.205457 0.879673 0.171944 O\n0.325785 0.205457 0.828056 O\n0.674215 0.879673 0.671944 O\n0.674215 0.794543 0.171944 O\n0.325785 0.120327 0.328056 O\n0.879673 0.674215 0.828056 O\n0.120327 0.794543 0.671944 O\n0.120327 0.325785 0.171944 O\n0.879673 0.205457 0.328056 O\n0.205457 0.325785 0.671944 O\n0.794543 0.674215 0.328056 O\n0.473627 0.482610 0.863866 O\n0.526373 0.517390 0.136134 O\n0.008983 0.526373 0.863866 O\n0.991017 0.517390 0.636134 O\n0.991017 0.473627 0.136134 O\n0.008983 0.482610 0.363866 O\n0.517390 0.991017 0.863866 O\n0.482610 0.473627 0.636134 O\n0.482610 0.008983 0.136134 O\n0.517390 0.526373 0.363866 O\n0.526373 0.008983 0.636134 O\n0.473627 0.991017 0.363866 O\n0.849525 0.913342 0.808002 O\n0.150475 0.086658 0.191998 O\n0.063817 0.150475 0.808002 O\n0.936183 0.086658 0.691998 O\n0.936183 0.849525 0.191998 O\n0.063817 0.913342 0.308002 O\n0.086658 0.936183 0.808002 O\n0.913342 0.849525 0.691998 O\n0.913342 0.063817 0.191998 O\n0.086658 0.150475 0.308002 O\n0.150475 0.063817 0.691998 O\n0.849525 0.936183 0.308002 O\n0.392944 0.575692 0.966800 O\n0.607056 0.424308 0.033200 O\n0.182748 0.607056 0.966800 O\n0.817252 0.424308 0.533200 O\n0.817252 0.392944 0.033200 O\n0.182748 0.575692 0.466800 O\n0.424308 0.817252 0.966800 O\n0.575692 0.392944 0.533200 O\n0.575692 0.182748 0.033200 O\n0.424308 0.607056 0.466800 O\n0.607056 0.182748 0.533200 O\n0.392944 0.817252 0.466800 O\n0.482798 0.727008 0.828951 O\n0.517202 0.272992 0.171049 O\n0.244210 0.517202 0.828951 O\n0.755790 0.272992 0.671049 O\n0.755790 0.482798 0.171049 O\n0.244210 0.727008 0.328951 O\n0.272992 0.755790 0.828951 O\n0.727008 0.482798 0.671049 O\n0.727008 0.244210 0.171049 O\n0.272992 0.517202 0.328951 O\n0.517202 0.244210 0.671049 O\n0.482798 0.755790 0.328951 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Rb",
"Ba",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-O-Rb",
"density": 4.794034256584495,
"density_atomic": 0.07111093744816481,
"volume": 2446.8809756141177,
"volume_molar": 8.468656125353071,
"formula_full": "Rb12 Ba6 Ge48 O108",
"formula_reduced": "Rb2Ba(Ge4O9)2",
"formula_anonymous": "AB2C8D18",
"energy": -1170.82368407,
"energy_per_atom": -6.728871747528735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1096.62768407,
"band_gap": 2.9965,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.276000Z",
"spacegroup": 165
},
{
"id": "mp-640818",
"created_at": "2022-09-04T14:44:16.022995Z",
"structure_string": "Mo36 O104\n1.0\n8.520380 0.000000 0.000000\n-4.074470 11.384337 0.000000\n-0.847386 -2.322144 19.991723\nMo O\n36 104\ndirect\n0.644853 0.196942 0.348540 Mo\n0.431786 0.013324 0.177115 Mo\n0.373230 0.992781 0.433236 Mo\n0.996835 0.353058 0.155552 Mo\n0.398005 0.510274 0.697420 Mo\n0.783577 0.171946 0.990676 Mo\n0.623845 0.697796 0.861383 Mo\n0.937010 0.926520 0.798784 Mo\n0.376155 0.302204 0.138617 Mo\n0.137583 0.806425 0.259803 Mo\n0.729155 0.930273 0.407079 Mo\n0.003165 0.646942 0.844448 Mo\n0.300113 0.566421 0.074440 Mo\n0.081570 0.382391 0.910352 Mo\n0.918430 0.617609 0.089648 Mo\n0.216423 0.828054 0.009324 Mo\n0.516600 0.750258 0.238476 Mo\n0.695046 0.729549 0.625474 Mo\n0.217283 0.540243 0.318892 Mo\n0.843071 0.885135 0.030881 Mo\n0.601995 0.489726 0.302580 Mo\n0.626770 0.007219 0.566764 Mo\n0.062990 0.073480 0.201216 Mo\n0.341069 0.621485 0.493581 Mo\n0.270845 0.069727 0.592921 Mo\n0.862417 0.193575 0.740197 Mo\n0.782717 0.459757 0.681108 Mo\n0.568214 0.986676 0.822885 Mo\n0.304954 0.270451 0.374526 Mo\n0.483400 0.249742 0.761524 Mo\n0.658931 0.378515 0.506419 Mo\n0.826962 0.673810 0.465787 Mo\n0.156929 0.114865 0.969119 Mo\n0.699887 0.433579 0.925560 Mo\n0.173038 0.326190 0.534213 Mo\n0.355147 0.803058 0.651460 Mo\n0.327398 0.427443 0.348588 O\n0.874145 0.042090 0.003230 O\n0.344180 0.142848 0.168558 O\n0.483714 0.603167 0.038173 O\n0.047230 0.224517 0.940434 O\n0.186928 0.685562 0.807851 O\n0.652484 0.350580 0.592605 O\n0.372992 0.941934 0.850569 O\n0.961128 0.776879 0.301768 O\n0.293480 0.207694 0.793354 O\n0.014317 0.008879 0.878144 O\n0.516286 0.396833 0.961827 O\n0.554830 0.335528 0.098059 O\n0.812523 0.524175 0.507141 O\n0.212756 0.980355 0.489796 O\n0.347516 0.649420 0.407395 O\n0.089639 0.737983 0.933616 O\n0.782991 0.521940 0.264141 O\n0.544394 0.627074 0.525600 O\n0.765754 0.804274 0.949970 O\n0.482345 0.897653 0.466311 O\n0.112329 0.955414 0.756251 O\n0.234246 0.195726 0.050030 O\n0.269774 0.412816 0.114157 O\n0.813072 0.314438 0.192149 O\n0.602141 0.846394 0.596118 O\n0.627008 0.058066 0.149431 O\n0.581995 0.123263 0.774715 O\n0.730226 0.587184 0.885843 O\n0.152948 0.750962 0.671943 O\n0.853810 0.745565 0.567191 O\n0.985683 0.991121 0.121856 O\n0.613209 0.341783 0.836402 O\n0.026279 0.718312 0.442448 O\n0.925355 0.000342 0.383985 O\n0.685146 0.573604 0.391062 O\n0.455399 0.381336 0.221193 O\n0.847052 0.249038 0.328057 O\n0.375338 0.939085 0.603338 O\n0.727201 0.283416 0.451214 O\n0.962885 0.496975 0.641565 O\n0.825008 0.034510 0.766587 O\n0.503167 0.388904 0.716849 O\n0.666113 0.851938 0.072439 O\n0.727331 0.089529 0.642958 O\n0.589689 0.128343 0.019420 O\n0.973721 0.281688 0.557552 O\n0.314854 0.426396 0.608938 O\n0.250168 0.195860 0.554711 O\n0.037115 0.503025 0.358435 O\n0.386791 0.658217 0.163598 O\n0.272669 0.910471 0.357042 O\n0.898550 0.769943 0.823517 O\n0.397859 0.153606 0.403882 O\n0.672602 0.572557 0.651412 O\n0.174992 0.965490 0.233413 O\n0.272799 0.716584 0.548786 O\n0.410311 0.871657 0.980580 O\n0.022120 0.506985 0.116117 O\n0.952770 0.775483 0.059566 O\n0.496833 0.611096 0.283151 O\n0.517655 0.102347 0.533689 O\n0.467867 0.887497 0.727168 O\n0.910361 0.262017 0.066384 O\n0.146190 0.254435 0.432809 O\n0.799435 0.309647 0.946523 O\n0.839323 0.539006 0.006971 O\n0.445170 0.664472 0.901941 O\n0.307976 0.923573 0.103340 O\n0.787244 0.019645 0.510204 O\n0.977880 0.493015 0.883883 O\n0.455606 0.372926 0.474400 O\n0.187477 0.475825 0.492859 O\n0.333887 0.148062 0.927561 O\n0.198131 0.185261 0.301103 O\n0.556678 0.329730 0.343594 O\n0.692024 0.076427 0.896660 O\n0.544601 0.618664 0.778807 O\n0.390094 0.150999 0.670735 O\n0.887671 0.044586 0.243749 O\n0.200565 0.690353 0.053477 O\n0.217009 0.478060 0.735859 O\n0.160677 0.460994 0.993029 O\n0.141117 0.456987 0.237664 O\n0.038872 0.223121 0.698232 O\n0.609906 0.849001 0.329265 O\n0.858883 0.543013 0.762336 O\n0.418005 0.876737 0.225285 O\n0.706520 0.792306 0.206646 O\n0.801869 0.814739 0.698897 O\n0.532133 0.112503 0.272832 O\n0.242614 0.694726 0.288645 O\n0.940627 0.272717 0.820727 O\n0.125855 0.957910 0.996770 O\n0.738699 0.586466 0.129209 O\n0.101450 0.230057 0.176483 O\n0.757386 0.305274 0.711355 O\n0.749832 0.804140 0.445289 O\n0.059373 0.727283 0.179273 O\n0.261301 0.413534 0.870791 O\n0.655820 0.857152 0.831442 O\n0.624662 0.060915 0.396662 O\n0.074645 0.999658 0.616015 O\n0.443322 0.670270 0.656406 O\n",
"nsites": 140,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 4.382415725663115,
"density_atomic": 0.07219566190031712,
"volume": 1939.1746860538867,
"volume_molar": 8.341416369746652,
"formula_full": "Mo36 O104",
"formula_reduced": "Mo9O26",
"formula_anonymous": "A9B26",
"energy": -1170.8592847199998,
"energy_per_atom": -8.363280605142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -984.13928472,
"band_gap": 0.4122000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0499343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.257000Z",
"spacegroup": 2
},
{
"id": "mp-1076202",
"created_at": "2022-09-04T14:43:59.307307Z",
"structure_string": "Sr28 Ca4 Ti20 Mn12 O80\n1.0\n0.014215 -0.019023 11.201335\n11.426018 0.008732 0.014584\n-5.708113 15.937032 -5.633916\nSr Ca Ti Mn O\n28 4 20 12 80\ndirect\n0.308021 0.059203 0.610414 Sr\n0.314294 0.558648 0.611681 Sr\n0.807800 0.062295 0.608804 Sr\n0.806638 0.564860 0.107930 Sr\n0.804619 0.557973 0.611336 Sr\n0.199828 0.433398 0.390560 Sr\n0.201410 0.440054 0.890830 Sr\n0.198524 0.936981 0.389572 Sr\n0.202185 0.939317 0.892637 Sr\n0.697587 0.436534 0.393432 Sr\n0.695963 0.443530 0.889627 Sr\n0.695837 0.937223 0.387344 Sr\n0.695528 0.936173 0.890630 Sr\n0.059232 0.293481 0.108820 Sr\n0.053757 0.296087 0.610327 Sr\n0.058124 0.804868 0.612118 Sr\n0.555539 0.291106 0.106930 Sr\n0.562329 0.297869 0.608819 Sr\n0.558357 0.799732 0.113156 Sr\n0.560827 0.798788 0.610316 Sr\n0.444370 0.199697 0.384768 Sr\n0.444487 0.198702 0.890222 Sr\n0.446156 0.702975 0.388092 Sr\n0.448911 0.704361 0.893092 Sr\n0.943988 0.200537 0.387291 Sr\n0.952212 0.196531 0.889951 Sr\n0.948067 0.706730 0.391323 Sr\n0.948926 0.701326 0.890908 Sr\n0.302812 0.066988 0.108345 Ca\n0.303531 0.565850 0.104087 Ca\n0.797905 0.065088 0.104453 Ca\n0.053855 0.786146 0.104198 Ca\n0.004339 0.996203 0.998247 Ti\n0.003257 0.000326 0.497592 Ti\n0.002437 0.493791 0.992568 Ti\n0.008115 0.505187 0.506618 Ti\n0.506291 0.001243 0.004575 Ti\n0.503277 0.999911 0.497573 Ti\n0.503602 0.497831 0.997702 Ti\n0.503853 0.499743 0.498284 Ti\n0.257052 0.252748 0.003908 Ti\n0.259635 0.252237 0.509394 Ti\n0.257139 0.754089 0.005987 Ti\n0.260054 0.752263 0.509608 Ti\n0.752332 0.248449 0.994345 Ti\n0.751930 0.247279 0.497012 Ti\n0.758478 0.754970 0.005099 Ti\n0.757624 0.751699 0.506150 Ti\n0.099507 0.080778 0.242207 Ti\n0.110616 0.588974 0.248669 Ti\n0.604434 0.585517 0.246577 Ti\n0.852228 0.410468 0.249132 Ti\n0.112165 0.096135 0.751041 Mn\n0.113005 0.596461 0.753166 Mn\n0.604468 0.094744 0.247606 Mn\n0.611092 0.093681 0.748857 Mn\n0.612936 0.596605 0.751695 Mn\n0.365049 0.399532 0.247553 Mn\n0.361172 0.408666 0.752647 Mn\n0.355320 0.905855 0.245789 Mn\n0.363270 0.907343 0.754155 Mn\n0.860701 0.404694 0.748520 Mn\n0.860442 0.902913 0.247718 Mn\n0.861288 0.906845 0.751335 Mn\n0.125788 0.123272 0.489417 O\n0.127199 0.122360 0.996429 O\n0.123727 0.619642 0.486232 O\n0.126554 0.622120 0.997687 O\n0.623718 0.121066 0.489681 O\n0.630467 0.125626 0.994809 O\n0.625599 0.622484 0.490911 O\n0.627511 0.623977 0.996212 O\n0.139355 0.386665 0.017958 O\n0.130067 0.373622 0.500933 O\n0.136783 0.882365 0.018576 O\n0.133488 0.872730 0.504101 O\n0.636271 0.378631 0.011512 O\n0.631528 0.377784 0.506043 O\n0.639903 0.880816 0.013269 O\n0.631701 0.873010 0.502834 O\n0.370737 0.120621 0.488372 O\n0.377402 0.121231 0.995208 O\n0.371273 0.619330 0.487492 O\n0.378117 0.619460 0.996734 O\n0.875115 0.117982 0.489263 O\n0.878391 0.121604 0.000149 O\n0.873974 0.618661 0.487623 O\n0.882470 0.619623 0.996600 O\n0.386656 0.386788 0.015387 O\n0.378769 0.375833 0.503276 O\n0.385192 0.885895 0.015699 O\n0.379638 0.875295 0.504493 O\n0.889135 0.384044 0.015493 O\n0.883769 0.381452 0.504863 O\n0.891604 0.887579 0.018693 O\n0.880753 0.876603 0.503614 O\n0.096839 0.101588 0.144141 O\n0.074567 0.078034 0.623743 O\n0.090527 0.609684 0.147938 O\n0.075677 0.582940 0.624236 O\n0.586136 0.085914 0.127167 O\n0.569740 0.078515 0.622217 O\n0.589175 0.592018 0.141173 O\n0.568195 0.581679 0.624405 O\n0.444955 0.418817 0.370383 O\n0.448030 0.416702 0.877078 O\n0.438686 0.918556 0.370383 O\n0.450839 0.918960 0.878512 O\n0.934325 0.408561 0.357471 O\n0.949333 0.414885 0.876056 O\n0.950246 0.917957 0.371212 O\n0.948959 0.919442 0.878530 O\n0.325582 0.284491 0.128851 O\n0.323148 0.295086 0.626296 O\n0.324424 0.781125 0.128935 O\n0.322739 0.791465 0.626445 O\n0.826969 0.293456 0.143234 O\n0.823486 0.293374 0.623612 O\n0.833311 0.789007 0.128363 O\n0.824344 0.791885 0.625403 O\n0.185694 0.195289 0.345766 O\n0.195931 0.210510 0.878474 O\n0.190307 0.704816 0.351695 O\n0.197668 0.708993 0.879685 O\n0.694198 0.207018 0.372328 O\n0.703441 0.209574 0.876291 O\n0.684784 0.697322 0.353958 O\n0.704951 0.707637 0.878717 O\n0.415454 0.072076 0.239791 O\n0.428828 0.073935 0.750897 O\n0.434566 0.568708 0.240145 O\n0.429266 0.575725 0.753131 O\n0.932663 0.070166 0.238989 O\n0.927354 0.073201 0.749549 O\n0.946433 0.555671 0.248493 O\n0.928949 0.574376 0.751228 O\n0.180958 0.443778 0.248992 O\n0.177067 0.425995 0.749927 O\n0.157548 0.928494 0.240098 O\n0.179350 0.927086 0.752306 O\n0.677018 0.433437 0.249474 O\n0.678520 0.425796 0.749972 O\n0.680860 0.931831 0.250195 O\n0.678586 0.926029 0.751203 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.487333438871414,
"density_atomic": 0.07062081984471563,
"volume": 2039.0587409864959,
"volume_molar": 8.527429691756291,
"formula_full": "Sr28 Ca4 Ti20 Mn12 O80",
"formula_reduced": "Sr7CaTi5Mn3O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1171.18154633,
"energy_per_atom": -8.133205182847222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1096.20554633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.0162284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.402000Z",
"spacegroup": 1
},
{
"id": "mp-1076193",
"created_at": "2022-09-04T14:46:52.830948Z",
"structure_string": "Ba4 Sr28 Ti28 Mn4 O80\n1.0\n0.002846 0.001917 11.332359\n11.392364 -0.000270 0.002989\n-5.697423 15.946056 -5.665633\nBa Sr Ti Mn O\n4 28 28 4 80\ndirect\n0.311052 0.060926 0.124134 Ba\n0.310939 0.564047 0.122741 Ba\n0.811387 0.063672 0.124251 Ba\n0.060954 0.809647 0.122930 Ba\n0.302540 0.058638 0.604895 Sr\n0.304409 0.561402 0.608948 Sr\n0.801721 0.059049 0.605728 Sr\n0.807600 0.558560 0.114294 Sr\n0.802181 0.566354 0.606734 Sr\n0.194449 0.440952 0.385432 Sr\n0.196228 0.438959 0.889818 Sr\n0.191346 0.936774 0.380385 Sr\n0.200635 0.938325 0.894473 Sr\n0.690727 0.439676 0.382697 Sr\n0.689924 0.435745 0.888380 Sr\n0.688898 0.938330 0.378795 Sr\n0.696131 0.942976 0.895676 Sr\n0.058747 0.308744 0.116775 Sr\n0.056535 0.298063 0.609618 Sr\n0.057225 0.793237 0.605677 Sr\n0.559347 0.307537 0.116343 Sr\n0.550820 0.294920 0.608954 Sr\n0.559625 0.803011 0.116156 Sr\n0.551323 0.795204 0.603427 Sr\n0.439508 0.190412 0.383401 Sr\n0.447270 0.202450 0.892507 Sr\n0.441212 0.693649 0.381235 Sr\n0.444864 0.701660 0.889411 Sr\n0.944407 0.196997 0.383575 Sr\n0.945072 0.201123 0.891547 Sr\n0.943283 0.693603 0.384292 Sr\n0.945596 0.708798 0.892685 Sr\n0.001727 0.004566 0.002253 Ti\n0.997634 0.995979 0.494282 Ti\n0.001134 0.500644 0.002585 Ti\n0.001511 0.500098 0.501817 Ti\n0.500352 0.000426 0.999553 Ti\n0.499701 0.996261 0.496201 Ti\n0.499995 0.498699 0.996429 Ti\n0.502304 0.498497 0.500877 Ti\n0.252994 0.251449 0.003715 Ti\n0.251477 0.251110 0.501290 Ti\n0.250228 0.748513 0.997772 Ti\n0.250991 0.749706 0.498520 Ti\n0.752752 0.251888 0.002909 Ti\n0.749489 0.248844 0.495209 Ti\n0.748517 0.747362 0.996444 Ti\n0.749897 0.750365 0.494896 Ti\n0.122185 0.115428 0.253961 Ti\n0.109089 0.084493 0.749205 Ti\n0.119584 0.610693 0.252000 Ti\n0.625277 0.111122 0.251430 Ti\n0.600817 0.089589 0.748979 Ti\n0.620320 0.613800 0.250029 Ti\n0.373138 0.389106 0.252769 Ti\n0.374979 0.887330 0.252339 Ti\n0.867615 0.395120 0.252430 Ti\n0.852709 0.412684 0.748734 Ti\n0.871847 0.881970 0.250563 Ti\n0.849586 0.909724 0.749158 Ti\n0.110549 0.592742 0.749621 Mn\n0.604825 0.603874 0.748559 Mn\n0.355571 0.404987 0.748865 Mn\n0.364617 0.901800 0.749127 Mn\n0.120844 0.120289 0.490777 O\n0.121455 0.123198 0.992154 O\n0.121997 0.621570 0.492154 O\n0.120694 0.620930 0.991373 O\n0.623395 0.123766 0.495377 O\n0.622954 0.125822 0.997749 O\n0.621083 0.620120 0.488540 O\n0.623709 0.621957 0.994082 O\n0.123166 0.372457 0.000629 O\n0.128054 0.377431 0.505336 O\n0.125873 0.876920 0.001266 O\n0.128236 0.877036 0.505555 O\n0.629152 0.377721 0.005683 O\n0.631072 0.377813 0.508026 O\n0.627423 0.876472 0.007068 O\n0.628837 0.877345 0.504161 O\n0.371547 0.119288 0.490942 O\n0.372223 0.122132 0.993039 O\n0.371781 0.619026 0.489941 O\n0.375208 0.622623 0.994895 O\n0.873219 0.121557 0.495325 O\n0.874076 0.125968 0.995298 O\n0.873271 0.623042 0.494950 O\n0.869712 0.617332 0.989545 O\n0.379800 0.376268 0.004241 O\n0.380787 0.378800 0.506969 O\n0.380464 0.878708 0.005584 O\n0.376758 0.875505 0.502884 O\n0.873842 0.375042 0.998725 O\n0.879697 0.379984 0.507890 O\n0.876874 0.878622 0.004143 O\n0.882132 0.880908 0.510848 O\n0.065626 0.082768 0.131807 O\n0.084127 0.092446 0.643115 O\n0.056763 0.565318 0.126909 O\n0.069224 0.584359 0.627368 O\n0.563980 0.083017 0.132254 O\n0.569416 0.075618 0.633659 O\n0.571997 0.577644 0.131081 O\n0.572680 0.585744 0.625195 O\n0.434989 0.411780 0.370729 O\n0.445997 0.419122 0.873527 O\n0.438408 0.919273 0.372783 O\n0.444212 0.921705 0.872072 O\n0.935251 0.423716 0.371582 O\n0.936021 0.399421 0.852669 O\n0.930781 0.915983 0.372360 O\n0.928643 0.922700 0.863331 O\n0.313851 0.306805 0.129732 O\n0.320431 0.291981 0.624738 O\n0.317960 0.808843 0.129890 O\n0.320267 0.796026 0.626797 O\n0.818711 0.312335 0.129608 O\n0.831910 0.295713 0.644257 O\n0.813996 0.795944 0.130220 O\n0.813851 0.804773 0.635856 O\n0.187051 0.208412 0.372118 O\n0.188018 0.197741 0.855903 O\n0.183119 0.699020 0.371306 O\n0.192938 0.705882 0.871395 O\n0.690961 0.203156 0.372765 O\n0.681962 0.189288 0.864526 O\n0.694656 0.704184 0.371315 O\n0.691680 0.707355 0.872540 O\n0.497975 0.012614 0.259865 O\n0.435864 0.075452 0.748303 O\n0.490114 0.514348 0.258110 O\n0.426547 0.572526 0.748603 O\n0.996824 0.005945 0.258221 O\n0.945454 0.053057 0.748238 O\n0.973353 0.526035 0.252066 O\n0.921065 0.559835 0.749374 O\n0.231285 0.486706 0.252738 O\n0.174539 0.425165 0.749494 O\n0.247525 0.001141 0.257413 O\n0.179286 0.939123 0.749706 O\n0.722025 0.468494 0.251695 O\n0.692052 0.437499 0.748497 O\n0.739573 0.989485 0.251409 O\n0.680338 0.936538 0.749275 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sr-Ti",
"density": 4.7124741570007584,
"density_atomic": 0.06994435031004131,
"volume": 2058.7795777885317,
"volume_molar": 8.609903063372158,
"formula_full": "Ba4 Sr28 Ti28 Mn4 O80",
"formula_reduced": "BaSr7Ti7MnO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1171.34718278,
"energy_per_atom": -8.134355435972221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1109.71518278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.5363019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.952000Z",
"spacegroup": 1
},
{
"id": "mp-1212505",
"created_at": "2022-09-04T14:42:09.685086Z",
"structure_string": "K12 Sr6 Ge48 O108\n1.0\n-5.908860 -10.234447 -0.000000\n-5.908860 10.234447 0.000000\n0.000000 0.000000 -19.585814\nK Sr Ge O\n12 6 48 108\ndirect\n0.997983 0.335500 0.960781 K\n0.002017 0.664500 0.039219 K\n0.337517 0.002017 0.960781 K\n0.662483 0.664500 0.539219 K\n0.662483 0.997983 0.039219 K\n0.337517 0.335500 0.460781 K\n0.664500 0.662483 0.960781 K\n0.335500 0.997983 0.539219 K\n0.335500 0.337517 0.039219 K\n0.664500 0.002017 0.460781 K\n0.002017 0.337517 0.539219 K\n0.997983 0.662483 0.460781 K\n0.664479 0.664479 0.750000 Sr\n0.335521 0.335521 0.250000 Sr\n0.000000 0.335521 0.750000 Sr\n1.000000 0.664479 0.250000 Sr\n0.335521 0.000000 0.750000 Sr\n0.664479 1.000000 0.250000 Sr\n0.666667 0.333333 0.978050 Ge\n0.333333 0.666667 0.021950 Ge\n0.333333 0.666667 0.521950 Ge\n0.666667 0.333333 0.478050 Ge\n0.666667 0.333333 0.728200 Ge\n0.333333 0.666667 0.271800 Ge\n0.333333 0.666667 0.771800 Ge\n0.666667 0.333333 0.228200 Ge\n-0.000000 -0.000000 0.000000 Ge\n-0.000000 -0.000000 0.500000 Ge\n0.825634 0.003689 0.872394 Ge\n0.174366 0.996311 0.127606 Ge\n0.178054 0.174366 0.872394 Ge\n0.821946 0.996311 0.627606 Ge\n0.821946 0.825634 0.127606 Ge\n0.178054 0.003689 0.372394 Ge\n0.996311 0.821946 0.872394 Ge\n0.003689 0.825634 0.627606 Ge\n0.003689 0.178054 0.127606 Ge\n0.996311 0.174366 0.372394 Ge\n0.174366 0.178054 0.627606 Ge\n0.825634 0.821946 0.372394 Ge\n0.661212 0.145043 0.850585 Ge\n0.338788 0.854957 0.149415 Ge\n0.483831 0.338788 0.850585 Ge\n0.516169 0.854957 0.649415 Ge\n0.516169 0.661212 0.149415 Ge\n0.483831 0.145043 0.350585 Ge\n0.854957 0.516169 0.850585 Ge\n0.145043 0.661212 0.649415 Ge\n0.145043 0.483831 0.149415 Ge\n0.854957 0.338788 0.350585 Ge\n0.338788 0.483831 0.649415 Ge\n0.661212 0.516169 0.350585 Ge\n0.511210 0.844759 0.891110 Ge\n0.488790 0.155241 0.108890 Ge\n0.333549 0.488790 0.891110 Ge\n0.666451 0.155241 0.608890 Ge\n0.666451 0.511210 0.108890 Ge\n0.333549 0.844759 0.391110 Ge\n0.155241 0.666451 0.891110 Ge\n0.844759 0.511210 0.608890 Ge\n0.844759 0.333549 0.108890 Ge\n0.155241 0.488790 0.391110 Ge\n0.488790 0.333549 0.608890 Ge\n0.511210 0.666451 0.391110 Ge\n-0.000000 -0.000000 0.750000 Ge\n-0.000000 -0.000000 0.250000 Ge\n0.727497 0.240475 0.923495 O\n0.272503 0.759525 0.076505 O\n0.512978 0.272503 0.923495 O\n0.487022 0.759525 0.576505 O\n0.487022 0.727497 0.076505 O\n0.512978 0.240475 0.423495 O\n0.759525 0.487022 0.923495 O\n0.240475 0.727497 0.576505 O\n0.240475 0.512978 0.076505 O\n0.759525 0.272503 0.423495 O\n0.272503 0.512978 0.576505 O\n0.727497 0.487022 0.423495 O\n0.676127 0.893489 0.915418 O\n0.323873 0.106511 0.084582 O\n0.217362 0.323873 0.915418 O\n0.782638 0.106511 0.584582 O\n0.782638 0.676127 0.084582 O\n0.217362 0.893489 0.415418 O\n0.106511 0.782638 0.915418 O\n0.893489 0.676127 0.584582 O\n0.893489 0.217362 0.084582 O\n0.106511 0.323873 0.415418 O\n0.323873 0.217362 0.584582 O\n0.676127 0.782638 0.415418 O\n0.819207 0.405416 0.782359 O\n0.180793 0.594584 0.217641 O\n0.586209 0.180793 0.782359 O\n0.413791 0.594584 0.717641 O\n0.413791 0.819207 0.217641 O\n0.586209 0.405416 0.282359 O\n0.594584 0.413791 0.782359 O\n0.405416 0.819207 0.717641 O\n0.405416 0.586209 0.217641 O\n0.594584 0.180793 0.282359 O\n0.180793 0.586209 0.717641 O\n0.819207 0.413791 0.282359 O\n0.931623 0.083757 0.941346 O\n0.068377 0.916243 0.058654 O\n0.152134 0.068377 0.941346 O\n0.847866 0.916243 0.558654 O\n0.847866 0.931623 0.058654 O\n0.152134 0.083757 0.441346 O\n0.916243 0.847866 0.941346 O\n0.083757 0.931623 0.558654 O\n0.083757 0.152134 0.058654 O\n0.916243 0.068377 0.441346 O\n0.068377 0.152134 0.558654 O\n0.931623 0.847866 0.441346 O\n0.796921 0.122558 0.827074 O\n0.203079 0.877442 0.172926 O\n0.325637 0.203079 0.827074 O\n0.674363 0.877442 0.672926 O\n0.674363 0.796921 0.172926 O\n0.325637 0.122558 0.327074 O\n0.877442 0.674363 0.827074 O\n0.122558 0.796921 0.672926 O\n0.122558 0.325637 0.172926 O\n0.877442 0.203079 0.327074 O\n0.203079 0.325637 0.672926 O\n0.796921 0.674363 0.327074 O\n0.476002 0.485084 0.863831 O\n0.523998 0.514916 0.136169 O\n0.009083 0.523998 0.863831 O\n0.990917 0.514916 0.636169 O\n0.990917 0.476002 0.136169 O\n0.009083 0.485084 0.363831 O\n0.514916 0.990917 0.863831 O\n0.485084 0.476002 0.636169 O\n0.485084 0.009083 0.136169 O\n0.514916 0.523998 0.363831 O\n0.523998 0.009083 0.636169 O\n0.476002 0.990917 0.363831 O\n0.847459 0.910252 0.807703 O\n0.152541 0.089748 0.192297 O\n0.062793 0.152541 0.807703 O\n0.937207 0.089748 0.692297 O\n0.937207 0.847459 0.192297 O\n0.062793 0.910252 0.307703 O\n0.089748 0.937207 0.807703 O\n0.910252 0.847459 0.692297 O\n0.910252 0.062793 0.192297 O\n0.089748 0.152541 0.307703 O\n0.152541 0.062793 0.692297 O\n0.847459 0.937207 0.307703 O\n0.394880 0.575476 0.967098 O\n0.605120 0.424524 0.032902 O\n0.180595 0.605120 0.967098 O\n0.819405 0.424524 0.532902 O\n0.819405 0.394880 0.032902 O\n0.180595 0.575476 0.467098 O\n0.424524 0.819405 0.967098 O\n0.575476 0.394880 0.532902 O\n0.575476 0.180595 0.032902 O\n0.424524 0.605120 0.467098 O\n0.605120 0.180595 0.532902 O\n0.394880 0.819405 0.467098 O\n0.484773 0.726597 0.828611 O\n0.515227 0.273403 0.171389 O\n0.241824 0.515227 0.828611 O\n0.758176 0.273403 0.671389 O\n0.758176 0.484773 0.171389 O\n0.241824 0.726597 0.328611 O\n0.273403 0.758176 0.828611 O\n0.726597 0.484773 0.671389 O\n0.726597 0.241824 0.171389 O\n0.273403 0.515227 0.328611 O\n0.515227 0.241824 0.671389 O\n0.484773 0.758176 0.328611 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"K",
"Sr",
"Ge",
"O"
],
"chemical_system": "Ge-K-O-Sr",
"density": 4.3528114822852215,
"density_atomic": 0.07345300119647351,
"volume": 2368.8616825142576,
"volume_molar": 8.198631317857064,
"formula_full": "K12 Sr6 Ge48 O108",
"formula_reduced": "K2Sr(Ge4O9)2",
"formula_anonymous": "AB2C8D18",
"energy": -1171.3848073,
"energy_per_atom": -6.73209659367816,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1097.1888073,
"band_gap": 2.9315,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.636000Z",
"spacegroup": 165
},
{
"id": "mp-1099792",
"created_at": "2022-09-04T14:42:52.987164Z",
"structure_string": "Ba12 Sr20 Ti32 O80\n1.0\n0.003714 0.006398 11.459748\n11.447246 -0.002120 0.004381\n-5.727658 15.902343 -5.722598\nBa Sr Ti O\n12 20 32 80\ndirect\n0.305905 0.060214 0.119110 Ba\n0.306977 0.560760 0.120636 Ba\n0.806104 0.061368 0.120888 Ba\n0.805697 0.559932 0.119191 Ba\n0.187862 0.940184 0.381230 Ba\n0.184777 0.936343 0.878097 Ba\n0.685060 0.436086 0.878123 Ba\n0.056364 0.309388 0.120135 Ba\n0.056189 0.808978 0.119195 Ba\n0.556624 0.309402 0.120286 Ba\n0.556749 0.809534 0.120325 Ba\n0.934310 0.690738 0.877623 Ba\n0.303745 0.061129 0.612265 Sr\n0.307035 0.561743 0.612895 Sr\n0.805361 0.060169 0.612124 Sr\n0.804470 0.560951 0.613407 Sr\n0.192423 0.442172 0.387443 Sr\n0.192519 0.439253 0.885628 Sr\n0.693283 0.443069 0.387948 Sr\n0.692065 0.940896 0.386564 Sr\n0.691987 0.940903 0.886545 Sr\n0.053458 0.302788 0.612821 Sr\n0.055542 0.800872 0.612623 Sr\n0.556682 0.300973 0.612221 Sr\n0.555233 0.799787 0.611355 Sr\n0.441504 0.194586 0.386672 Sr\n0.441206 0.195519 0.886207 Sr\n0.443654 0.695942 0.387352 Sr\n0.443411 0.698310 0.886386 Sr\n0.942677 0.196455 0.387492 Sr\n0.942790 0.196597 0.886849 Sr\n0.941668 0.694310 0.387683 Sr\n0.994850 0.000077 0.998377 Ti\n0.998382 0.000093 0.501267 Ti\n0.997075 0.498067 0.997708 Ti\n0.001059 0.499817 0.501414 Ti\n0.496535 0.998947 0.997303 Ti\n0.500413 0.999424 0.500607 Ti\n0.495082 0.498337 0.997586 Ti\n0.499112 0.498690 0.500320 Ti\n0.246681 0.249859 0.998080 Ti\n0.250419 0.252506 0.501698 Ti\n0.246666 0.747113 0.997234 Ti\n0.250230 0.750379 0.500681 Ti\n0.746257 0.247527 0.997483 Ti\n0.749280 0.250713 0.500026 Ti\n0.745453 0.750064 0.998367 Ti\n0.750256 0.751358 0.501080 Ti\n0.120984 0.114574 0.253312 Ti\n0.112100 0.108313 0.747023 Ti\n0.120152 0.609401 0.253870 Ti\n0.117026 0.601989 0.746432 Ti\n0.621909 0.114381 0.254314 Ti\n0.612080 0.102136 0.747348 Ti\n0.620976 0.612379 0.254688 Ti\n0.612775 0.610721 0.746995 Ti\n0.371678 0.391390 0.254537 Ti\n0.364026 0.392130 0.747931 Ti\n0.373266 0.893010 0.253087 Ti\n0.365077 0.892534 0.746773 Ti\n0.870133 0.391523 0.254593 Ti\n0.864713 0.388402 0.745582 Ti\n0.870075 0.892059 0.254154 Ti\n0.861404 0.893442 0.747633 Ti\n0.119052 0.125506 0.495227 O\n0.117391 0.124369 0.993792 O\n0.121148 0.621705 0.493553 O\n0.121390 0.619741 0.994096 O\n0.619798 0.120977 0.491393 O\n0.619045 0.121044 0.992768 O\n0.620898 0.621442 0.492593 O\n0.616531 0.623447 0.993437 O\n0.121767 0.373885 0.998590 O\n0.129992 0.380050 0.509192 O\n0.121421 0.874437 0.000193 O\n0.128447 0.879199 0.510794 O\n0.619945 0.372387 0.999296 O\n0.629423 0.379963 0.509873 O\n0.621223 0.875106 0.999411 O\n0.628957 0.879071 0.508089 O\n0.373935 0.124426 0.495500 O\n0.370360 0.123176 0.992820 O\n0.370245 0.619543 0.491252 O\n0.368924 0.620214 0.992485 O\n0.868046 0.119993 0.490627 O\n0.868186 0.122171 0.993708 O\n0.871675 0.621484 0.494128 O\n0.869363 0.622245 0.995006 O\n0.370900 0.375063 0.999426 O\n0.379127 0.379456 0.509004 O\n0.372855 0.872846 0.998504 O\n0.380210 0.878332 0.508912 O\n0.872450 0.372353 0.998803 O\n0.879640 0.379981 0.510099 O\n0.869763 0.877280 0.000546 O\n0.878649 0.879175 0.509867 O\n0.060924 0.074241 0.131272 O\n0.058512 0.087395 0.629013 O\n0.062991 0.571221 0.131879 O\n0.069409 0.584983 0.629761 O\n0.562519 0.073473 0.131804 O\n0.566562 0.083682 0.630191 O\n0.562765 0.572582 0.132431 O\n0.559526 0.585316 0.628316 O\n0.436175 0.411097 0.372212 O\n0.426848 0.418646 0.866532 O\n0.436749 0.914091 0.371629 O\n0.433902 0.923132 0.865677 O\n0.935745 0.413338 0.372943 O\n0.933176 0.419419 0.864838 O\n0.931595 0.911582 0.372297 O\n0.925150 0.929176 0.867533 O\n0.313263 0.309223 0.131913 O\n0.316108 0.295422 0.630735 O\n0.314695 0.808087 0.131578 O\n0.318914 0.794115 0.629613 O\n0.812252 0.308938 0.132355 O\n0.811613 0.289598 0.627983 O\n0.811866 0.809110 0.132310 O\n0.812773 0.796090 0.630032 O\n0.186399 0.208679 0.372513 O\n0.181549 0.196823 0.865812 O\n0.184812 0.701289 0.372961 O\n0.183088 0.686604 0.865898 O\n0.685595 0.212090 0.372250 O\n0.680843 0.187661 0.866608 O\n0.687092 0.709070 0.372731 O\n0.676838 0.697508 0.866687 O\n0.493168 0.016321 0.260229 O\n0.461858 0.031469 0.745371 O\n0.489259 0.517159 0.261035 O\n0.468724 0.521151 0.746958 O\n0.990801 0.015199 0.259396 O\n0.965888 0.024159 0.746374 O\n0.987195 0.515829 0.259574 O\n0.972233 0.508984 0.737618 O\n0.238429 0.490517 0.259591 O\n0.215306 0.465727 0.745101 O\n0.244471 0.000303 0.255073 O\n0.219926 0.979248 0.739145 O\n0.738655 0.492853 0.260868 O\n0.724741 0.482479 0.740760 O\n0.741386 0.996943 0.260212 O\n0.709500 0.967199 0.744581 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Ti",
"O"
],
"chemical_system": "Ba-O-Sr-Ti",
"density": 4.944091955068979,
"density_atomic": 0.06901874990663501,
"volume": 2086.3895708745194,
"volume_molar": 8.72536921944608,
"formula_full": "Ba12 Sr20 Ti32 O80",
"formula_reduced": "Ba3Sr5Ti8O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1171.52823316,
"energy_per_atom": -8.135612730277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1116.56823316,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0749274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.881000Z",
"spacegroup": 1
},
{
"id": "mp-667448",
"created_at": "2022-09-04T14:45:57.919718Z",
"structure_string": "Si48 O96\n1.0\n-10.027903 10.027903 6.809103\n10.027903 -10.027903 6.809103\n10.027903 10.027903 -6.809103\nSi O\n48 96\ndirect\n0.021406 0.950581 0.682900 Si\n0.680690 0.674076 0.383050 Si\n0.070520 0.080055 0.155064 Si\n0.433449 0.585777 0.300835 Si\n0.043030 0.976337 0.311029 Si\n0.035136 0.588887 0.323689 Si\n0.284943 0.132615 0.699165 Si\n0.089346 0.703075 0.756258 Si\n0.416111 0.971962 0.676436 Si\n0.869674 0.719356 0.303040 Si\n0.665308 0.732001 0.688971 Si\n0.673298 0.075217 0.763825 Si\n0.057014 0.589535 0.904355 Si\n0.035198 0.128853 0.471006 Si\n0.291027 0.297640 0.616950 Si\n0.260325 0.583889 0.555850 Si\n0.295525 0.739675 0.323564 Si\n0.288553 0.964864 0.553751 Si\n0.924783 0.688608 0.598081 Si\n0.084544 0.929480 0.009535 Si\n0.661494 0.978594 0.929175 Si\n0.414223 0.715057 0.847672 Si\n0.657848 0.564192 0.528994 Si\n0.924991 0.915456 0.844936 Si\n0.416316 0.566634 0.696960 Si\n0.433366 0.130326 0.849682 Si\n0.435808 0.964802 0.093656 Si\n0.410465 0.314821 0.467479 Si\n0.280644 0.583684 0.150318 Si\n0.919945 0.075009 0.990465 Si\n0.023663 0.334692 0.066693 Si\n0.267999 0.956970 0.933307 Si\n0.265198 0.711447 0.676311 Si\n0.325924 0.708973 0.006614 Si\n0.871147 0.342152 0.906344 Si\n0.267681 0.338506 0.317100 Si\n0.028038 0.704475 0.444150 Si\n0.847341 0.942986 0.532521 Si\n0.666912 0.910654 0.613729 Si\n0.296925 0.053183 0.386271 Si\n0.685179 0.152659 0.095645 Si\n0.702360 0.319310 0.993386 Si\n0.090527 0.326702 0.401919 Si\n0.311392 0.909473 0.236175 Si\n0.867385 0.566551 0.152328 Si\n0.411113 0.734802 0.446249 Si\n0.946817 0.333088 0.243742 Si\n0.049419 0.732319 0.070825 Si\n0.342911 0.300197 0.537146 O\n0.176817 0.689717 0.344115 O\n0.030298 0.214709 0.432294 O\n0.637308 0.574949 0.427805 O\n0.955048 0.563087 0.221717 O\n0.570385 0.089390 0.123160 O\n0.964891 0.060507 0.083922 O\n0.785844 0.799295 0.778622 O\n0.955668 0.652381 0.511916 O\n0.162075 0.058114 0.714345 O\n0.787837 0.396009 0.390767 O\n0.020674 0.007222 0.221378 O\n0.119032 0.035109 0.095616 O\n0.005242 0.397070 0.609233 O\n0.152082 0.688048 0.690076 O\n0.162383 0.998611 0.339539 O\n0.353801 0.071668 0.909591 O\n0.175287 0.802075 0.156695 O\n0.147145 0.209504 0.572195 O\n0.763051 0.805765 0.462854 O\n0.552270 0.837925 0.896039 O\n0.167298 0.823183 0.512899 O\n0.324745 0.251047 0.686998 O\n0.355704 0.333194 0.382710 O\n0.162077 0.444210 0.090409 O\n0.556249 0.044332 0.696714 O\n0.659073 0.822844 0.660461 O\n0.349684 0.429969 0.673962 O\n0.712061 0.024464 0.697687 O\n0.341370 0.733331 0.778283 O\n0.041438 0.609746 0.807109 O\n0.362253 0.675255 0.926301 O\n0.966230 0.447224 0.876840 O\n0.345602 0.832702 0.655885 O\n0.251535 0.639952 0.224085 O\n0.324278 0.650316 0.080285 O\n0.343769 0.447730 0.285655 O\n0.666806 0.049516 0.022509 O\n0.001389 0.340927 0.163772 O\n0.140465 0.443751 0.488084 O\n0.310283 0.654398 0.487101 O\n0.389718 0.599942 0.207716 O\n0.570031 0.243993 0.919715 O\n0.765670 0.958562 0.568307 O\n0.910610 0.033770 0.480995 O\n0.645380 0.018593 0.843305 O\n0.537993 0.847918 0.535965 O\n0.392227 0.182003 0.792284 O\n0.756007 0.675722 0.326038 O\n0.266669 0.044952 0.608039 O\n0.941886 0.656231 0.103961 O\n0.780161 0.001076 0.958446 O\n0.436913 0.658630 0.391961 O\n0.950484 0.972993 0.617290 O\n0.197925 0.354620 0.373213 O\n0.603991 0.994758 0.391828 O\n0.939493 0.023415 0.904384 O\n0.802637 0.234330 0.192891 O\n0.055772 0.059420 0.400975 O\n0.564049 0.637747 0.313002 O\n0.748953 0.435951 0.073699 O\n0.992778 0.214156 0.013451 O\n0.178285 0.219839 0.220915 O\n0.975536 0.673224 0.687597 O\n0.311952 0.002028 0.464035 O\n0.552776 0.429615 0.519005 O\n0.347619 0.859535 0.303286 O\n0.194235 0.657089 0.957286 O\n0.997972 0.462007 0.309924 O\n0.555790 0.646199 0.717867 O\n0.027007 0.644296 0.977491 O\n0.658445 0.654798 0.599025 O\n0.415867 0.027449 0.775915 O\n0.998924 0.957371 0.779085 O\n0.940580 0.341555 0.996353 O\n0.782415 0.598003 0.567706 O\n0.790496 0.362692 0.937641 O\n0.981407 0.824713 0.626787 O\n0.817997 0.610282 0.210224 O\n0.200705 0.979326 0.986549 O\n0.976585 0.880968 0.916078 O\n0.042629 0.821715 0.041554 O\n0.326776 0.014373 0.302313 O\n0.928332 0.837923 0.282133 O\n0.360048 0.584133 0.611583 O\n0.985627 0.287939 0.312403 O\n0.602930 0.212163 0.608172 O\n0.699803 0.236949 0.042714 O\n0.400058 0.607773 0.789776 O\n0.425051 0.852855 0.062359 O\n0.177156 0.837617 0.836228 O\n0.972551 0.748465 0.388417 O\n0.401997 0.969702 0.184412 O\n0.785291 0.217585 0.815588 O\n0.390254 0.197363 0.431693 O\n0.345202 0.944228 0.003647 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.748562647913141,
"density_atomic": 0.05257658188769893,
"volume": 2738.861957735806,
"volume_molar": 11.454036272009857,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1171.62906281,
"energy_per_atom": -8.136312936180556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1105.67706281,
"band_gap": 5.482200000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0055547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.238000Z",
"spacegroup": 82
},
{
"id": "mp-1100247",
"created_at": "2022-09-04T14:40:08.751837Z",
"structure_string": "K20 Na12 Ta20 Nb12 O80\n1.0\n-0.005441 -0.018900 11.459687\n11.456509 -0.027884 -0.005735\n-5.763755 15.877305 -5.752392\nK Na Ta Nb O\n20 12 20 12 80\ndirect\n0.306568 0.056842 0.120218 K\n0.310394 0.557882 0.120581 K\n0.809209 0.059082 0.122360 K\n0.807724 0.559160 0.121061 K\n0.815230 0.572949 0.627631 K\n0.189537 0.941949 0.380047 K\n0.186405 0.925563 0.874727 K\n0.692046 0.443291 0.381924 K\n0.682239 0.422750 0.877704 K\n0.687337 0.938106 0.378761 K\n0.689103 0.924492 0.880797 K\n0.061276 0.310739 0.121954 K\n0.059035 0.810724 0.120872 K\n0.559398 0.313639 0.122373 K\n0.558117 0.809398 0.122511 K\n0.439524 0.187149 0.381342 K\n0.442669 0.689181 0.381277 K\n0.442253 0.705051 0.889753 K\n0.940218 0.690358 0.382006 K\n0.934781 0.693030 0.873017 K\n0.298854 0.076181 0.606672 Na\n0.301338 0.567342 0.601257 Na\n0.802338 0.066763 0.602268 Na\n0.195780 0.433463 0.383270 Na\n0.194660 0.427351 0.892261 Na\n0.049072 0.283819 0.606040 Na\n0.058113 0.798687 0.612738 Na\n0.552843 0.291859 0.609232 Na\n0.552048 0.787592 0.608420 Na\n0.441189 0.209621 0.895186 Na\n0.942023 0.193467 0.381707 Na\n0.946026 0.209475 0.898048 Na\n0.996986 0.998750 0.998658 Ta\n0.001278 0.000410 0.501689 Ta\n0.997429 0.497402 0.997624 Ta\n0.005542 0.503288 0.505919 Ta\n0.498902 0.000734 0.000920 Ta\n0.502153 0.001882 0.504222 Ta\n0.496635 0.499211 0.998089 Ta\n0.502651 0.499734 0.502725 Ta\n0.247124 0.246402 0.998307 Ta\n0.251570 0.254688 0.503635 Ta\n0.246254 0.746092 0.997554 Ta\n0.253799 0.752464 0.502870 Ta\n0.747849 0.246927 0.000270 Ta\n0.753894 0.251704 0.502312 Ta\n0.748722 0.746465 0.000050 Ta\n0.753571 0.754580 0.505249 Ta\n0.120188 0.118007 0.252430 Ta\n0.131113 0.616183 0.251032 Ta\n0.623954 0.112193 0.251925 Ta\n0.879527 0.388944 0.254100 Ta\n0.087504 0.088567 0.747015 Nb\n0.145762 0.562806 0.748872 Nb\n0.586055 0.075470 0.747540 Nb\n0.622729 0.618162 0.251671 Nb\n0.588763 0.577790 0.745708 Nb\n0.379230 0.379492 0.251523 Nb\n0.351237 0.427046 0.747271 Nb\n0.366680 0.877923 0.250397 Nb\n0.376344 0.928245 0.746798 Nb\n0.864096 0.388625 0.747957 Nb\n0.875935 0.877754 0.251282 Nb\n0.870757 0.933574 0.748911 Nb\n0.125822 0.128747 0.502922 O\n0.117133 0.120496 0.991516 O\n0.129870 0.628224 0.503733 O\n0.118309 0.617075 0.989701 O\n0.627773 0.126838 0.504163 O\n0.619713 0.122302 0.995716 O\n0.627790 0.628893 0.505703 O\n0.620737 0.620232 0.995617 O\n0.122026 0.372080 0.997476 O\n0.130765 0.381253 0.509235 O\n0.118800 0.871411 0.993965 O\n0.136196 0.883921 0.517407 O\n0.618718 0.368198 0.995084 O\n0.632603 0.378565 0.512461 O\n0.622975 0.874810 0.000122 O\n0.632510 0.884730 0.515402 O\n0.375889 0.129375 0.504632 O\n0.369805 0.119606 0.988814 O\n0.374560 0.624387 0.500438 O\n0.367435 0.618745 0.993243 O\n0.874837 0.123571 0.494934 O\n0.869786 0.121992 0.994294 O\n0.882527 0.629208 0.506717 O\n0.870686 0.617615 0.992554 O\n0.368290 0.369559 0.992100 O\n0.379001 0.380870 0.510283 O\n0.372531 0.876431 0.998844 O\n0.381539 0.881030 0.511960 O\n0.871921 0.369882 0.998724 O\n0.883805 0.378517 0.509332 O\n0.872377 0.870997 0.995933 O\n0.881340 0.882238 0.512117 O\n0.059472 0.067521 0.124366 O\n0.056767 0.088735 0.633965 O\n0.063457 0.567802 0.126131 O\n0.084387 0.579827 0.636717 O\n0.559427 0.068982 0.124983 O\n0.560991 0.089220 0.638328 O\n0.558025 0.562558 0.120784 O\n0.564425 0.577618 0.633030 O\n0.440005 0.429830 0.380434 O\n0.430489 0.435007 0.863970 O\n0.438393 0.934293 0.381664 O\n0.438272 0.926246 0.860645 O\n0.943142 0.430709 0.377711 O\n0.933664 0.413904 0.868840 O\n0.943902 0.928330 0.380872 O\n0.926483 0.935579 0.864580 O\n0.309502 0.302663 0.120049 O\n0.315018 0.309439 0.633030 O\n0.305007 0.805250 0.120615 O\n0.337724 0.801878 0.637749 O\n0.812496 0.307432 0.126386 O\n0.828772 0.290013 0.628925 O\n0.811500 0.804844 0.121432 O\n0.824828 0.813589 0.635984 O\n0.186653 0.201192 0.377860 O\n0.174880 0.188155 0.863312 O\n0.187906 0.697660 0.377833 O\n0.193093 0.685176 0.862452 O\n0.685949 0.197179 0.375860 O\n0.675765 0.176193 0.864584 O\n0.691094 0.698058 0.382236 O\n0.673348 0.675427 0.864213 O\n0.495134 0.008881 0.250654 O\n0.412334 0.101679 0.748829 O\n0.501294 0.498503 0.251663 O\n0.414587 0.584410 0.737258 O\n0.993770 0.017062 0.254619 O\n0.914702 0.103394 0.749113 O\n0.000091 0.505701 0.252955 O\n0.979734 0.511577 0.749221 O\n0.250984 0.506291 0.253205 O\n0.176075 0.390310 0.747939 O\n0.248306 0.013716 0.251717 O\n0.202016 0.957385 0.736923 O\n0.751053 0.493537 0.252653 O\n0.702077 0.442875 0.737619 O\n0.752769 0.011128 0.252793 O\n0.682589 0.932975 0.735620 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 5.641711372101421,
"density_atomic": 0.06918385639836841,
"volume": 2081.4104257333074,
"volume_molar": 8.704546224373267,
"formula_full": "K20 Na12 Ta20 Nb12 O80",
"formula_reduced": "K5Na3Ta5Nb3O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1171.8434806,
"energy_per_atom": -8.137801948611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1116.8834806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.3491055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.821000Z",
"spacegroup": 1
},
{
"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
}
]
}