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=-total_magnetization&page=44",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=42",
"results": [
{
"id": "mp-1247628",
"created_at": "2022-09-04T14:39:48.225308Z",
"structure_string": "Ca32 Ti4 Mn28 O92\n1.0\n10.893259 -0.006661 -0.023595\n-0.009164 15.319420 -0.004668\n-0.023141 -0.003360 10.752811\nCa Ti Mn O\n32 4 28 92\ndirect\n0.019292 0.118138 0.506627 Ca\n0.012472 0.118706 0.994458 Ca\n0.020227 0.625658 0.497548 Ca\n0.021732 0.625734 0.994204 Ca\n0.526397 0.129296 0.504486 Ca\n0.535537 0.122348 0.973348 Ca\n0.525827 0.625080 0.498597 Ca\n0.522100 0.624678 0.993945 Ca\n0.492875 0.384554 0.996102 Ca\n0.478736 0.384684 0.508575 Ca\n0.487999 0.867387 0.995297 Ca\n0.481385 0.864774 0.514872 Ca\n0.967519 0.384640 0.999083 Ca\n0.975769 0.380170 0.507318 Ca\n0.974099 0.871851 0.004017 Ca\n0.972522 0.872740 0.508019 Ca\n0.230317 0.389976 0.253944 Ca\n0.225020 0.378958 0.729682 Ca\n0.228043 0.870357 0.245617 Ca\n0.228041 0.870389 0.744434 Ca\n0.730596 0.384592 0.244956 Ca\n0.727766 0.380271 0.748096 Ca\n0.732153 0.866444 0.246043 Ca\n0.727603 0.871589 0.745803 Ca\n0.241448 0.119704 0.264126 Ca\n0.270921 0.117964 0.732068 Ca\n0.273902 0.626586 0.256345 Ca\n0.271158 0.624270 0.755749 Ca\n0.774227 0.117576 0.252130 Ca\n0.775188 0.123658 0.756620 Ca\n0.771718 0.625014 0.255885 Ca\n0.772074 0.625906 0.754086 Ca\n0.996944 0.993585 0.250874 Ti\n0.251442 0.995486 0.995493 Ti\n0.257728 0.245230 0.963630 Ti\n0.985984 0.250946 0.269199 Ti\n0.995306 0.997604 0.751820 Mn\n-0.000021 0.502577 0.249429 Mn\n0.000993 0.500774 0.750125 Mn\n0.507427 0.986962 0.242609 Mn\n0.501745 0.998853 0.747447 Mn\n0.499428 0.503831 0.251612 Mn\n0.500064 0.501464 0.750342 Mn\n0.242150 0.993361 0.504973 Mn\n0.249766 0.501734 0.003940 Mn\n0.250635 0.503194 0.500400 Mn\n0.749596 0.998196 0.996580 Mn\n0.746350 0.000655 0.501966 Mn\n0.748912 0.503150 0.000824 Mn\n0.751035 0.500436 0.500321 Mn\n0.251811 0.250872 0.492846 Mn\n0.250534 0.747882 0.002092 Mn\n0.250353 0.748981 0.500045 Mn\n0.750846 0.250260 0.998721 Mn\n0.749025 0.250194 0.505946 Mn\n0.750177 0.748882 0.000529 Mn\n0.750709 0.749150 0.499991 Mn\n0.995160 0.251185 0.744024 Mn\n0.000712 0.747377 0.250401 Mn\n0.000799 0.749667 0.750608 Mn\n0.518893 0.256276 0.260568 Mn\n0.505210 0.250570 0.742731 Mn\n0.499524 0.747883 0.251805 Mn\n0.500033 0.747672 0.751223 Mn\n0.098368 0.266403 0.598864 O\n0.106004 0.771945 0.104912 O\n0.106154 0.772572 0.603195 O\n0.589370 0.259446 0.100545 O\n0.598041 0.269539 0.593606 O\n0.607304 0.772147 0.108870 O\n0.607879 0.765708 0.606616 O\n0.399543 0.210432 0.362255 O\n0.405614 0.231088 0.890677 O\n0.396231 0.726337 0.397515 O\n0.396887 0.730682 0.898039 O\n0.897438 0.229688 0.406826 O\n0.900648 0.234205 0.903824 O\n0.896836 0.729926 0.395591 O\n0.895791 0.730068 0.896196 O\n0.150348 0.242811 0.337984 O\n0.145330 0.229908 0.843169 O\n0.147002 0.730440 0.351625 O\n0.147650 0.730858 0.853292 O\n0.656088 0.222479 0.352716 O\n0.650104 0.228895 0.849682 O\n0.646504 0.728580 0.353905 O\n0.644805 0.729032 0.855956 O\n0.353252 0.266121 0.641581 O\n0.357716 0.773072 0.145977 O\n0.354918 0.769320 0.646066 O\n0.858931 0.271428 0.145465 O\n0.848226 0.273779 0.651150 O\n0.857326 0.769896 0.144920 O\n0.856672 0.771320 0.645269 O\n0.356760 0.484607 0.148388 O\n0.355407 0.481795 0.645268 O\n0.353549 0.998000 0.163869 O\n0.353904 0.980528 0.644821 O\n0.855738 0.481187 0.145272 O\n0.856623 0.478791 0.645410 O\n0.851858 0.981402 0.145706 O\n0.850688 0.977378 0.648462 O\n0.140308 0.010219 0.359287 O\n0.145448 0.025184 0.861353 O\n0.147611 0.520380 0.351313 O\n0.148984 0.514520 0.853365 O\n0.625626 0.029809 0.355422 O\n0.648181 0.020261 0.849069 O\n0.646746 0.519315 0.353688 O\n0.645345 0.521004 0.855277 O\n0.394449 0.021595 0.897233 O\n0.396181 0.522977 0.397574 O\n0.396817 0.513503 0.898826 O\n0.887694 0.020865 0.393922 O\n0.894991 0.016737 0.898873 O\n0.898192 0.518404 0.396162 O\n0.896328 0.517892 0.897161 O\n0.102361 0.481544 0.104735 O\n0.106372 0.479967 0.603432 O\n0.107072 0.984668 0.107851 O\n0.096746 0.981125 0.612073 O\n0.606890 0.481762 0.108316 O\n0.607466 0.482139 0.605167 O\n0.601791 0.986254 0.093724 O\n0.597448 0.980924 0.597817 O\n0.010837 0.376279 0.278466 O\n0.012771 0.374962 0.787072 O\n0.004822 0.872565 0.285521 O\n0.012476 0.874720 0.792184 O\n0.498530 0.377758 0.284984 O\n0.509379 0.374999 0.781712 O\n0.507800 0.871826 0.299462 O\n0.509227 0.874336 0.783642 O\n0.490831 0.124396 0.714344 O\n0.490964 0.627318 0.208961 O\n0.488614 0.624624 0.714126 O\n0.999288 0.130219 0.215716 O\n0.986477 0.125183 0.714655 O\n0.988694 0.625375 0.209011 O\n0.991171 0.624982 0.713101 O\n0.233235 0.150955 0.062150 O\n0.248449 0.120218 0.515949 O\n0.239578 0.627551 0.039162 O\n0.236669 0.626142 0.540416 O\n0.744680 0.124829 0.037473 O\n0.740875 0.125733 0.543902 O\n0.740369 0.625881 0.039734 O\n0.744985 0.624524 0.537887 O\n0.264917 0.376632 0.464399 O\n0.255164 0.358535 0.012979 O\n0.268469 0.874563 0.458117 O\n0.263076 0.878823 0.967856 O\n0.758446 0.373984 0.459823 O\n0.748855 0.375390 0.966043 O\n0.755413 0.875592 0.460782 O\n0.755666 0.874507 0.961945 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.149651448493413,
"density_atomic": 0.08693700175587253,
"volume": 1794.4028071966757,
"volume_molar": 6.927016849408667,
"formula_full": "Ca32 Ti4 Mn28 O92",
"formula_reduced": "Ca8TiMn7O23",
"formula_anonymous": "AB7C8D23",
"energy": -1219.15139946,
"energy_per_atom": -7.815073073461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1109.24339946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.900000Z",
"spacegroup": 1
},
{
"id": "mp-1247600",
"created_at": "2022-09-04T14:39:14.217074Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O80\n1.0\n11.266342 -0.055967 -0.134415\n-0.074236 15.516183 -0.017851\n-0.130737 -0.005669 11.387594\nSr Ca Ti Mn O\n4 28 12 20 80\ndirect\n0.984928 0.123873 0.530743 Sr\n0.519899 0.379577 0.991850 Sr\n0.247907 0.385149 0.261762 Sr\n0.230279 0.120275 0.224525 Sr\n0.974858 0.122235 0.027578 Ca\n0.979533 0.620842 0.535077 Ca\n0.979997 0.622201 0.016941 Ca\n0.548093 0.125537 0.478120 Ca\n0.546964 0.124414 0.978393 Ca\n0.546778 0.627501 0.478943 Ca\n0.556303 0.624444 0.977735 Ca\n0.513154 0.373316 0.490996 Ca\n0.527764 0.868274 0.982392 Ca\n0.518561 0.872027 0.477911 Ca\n0.953774 0.384441 0.013409 Ca\n0.950885 0.388121 0.515497 Ca\n0.953139 0.878967 0.008617 Ca\n0.951529 0.879383 0.509303 Ca\n0.245299 0.395310 0.713848 Ca\n0.246057 0.886429 0.274214 Ca\n0.244101 0.889474 0.754290 Ca\n0.735849 0.383274 0.262755 Ca\n0.741534 0.380798 0.767409 Ca\n0.735869 0.859449 0.248156 Ca\n0.731572 0.861097 0.748656 Ca\n0.232765 0.116336 0.743279 Ca\n0.231148 0.620808 0.219740 Ca\n0.215728 0.615211 0.733249 Ca\n0.754742 0.124724 0.249207 Ca\n0.755258 0.126436 0.751142 Ca\n0.773891 0.617792 0.250827 Ca\n0.769099 0.615791 0.751529 Ca\n0.981139 0.993940 0.265930 Ti\n0.980839 0.994962 0.768047 Ti\n-0.000180 0.500846 0.269871 Ti\n0.241529 0.966471 0.022717 Ti\n0.236734 0.978692 0.521222 Ti\n0.241692 0.473819 0.013143 Ti\n0.261234 0.248393 0.939995 Ti\n0.267828 0.234123 0.456744 Ti\n0.264555 0.738097 0.943881 Ti\n0.987471 0.255657 0.279282 Ti\n0.997109 0.257011 0.782494 Ti\n0.005172 0.752086 0.277564 Ti\n0.991312 0.495568 0.758522 Mn\n0.503337 0.989486 0.224723 Mn\n0.500144 0.990960 0.728179 Mn\n0.503375 0.506829 0.237742 Mn\n0.491354 0.494808 0.726017 Mn\n0.226941 0.525351 0.504893 Mn\n0.743121 0.000219 0.992620 Mn\n0.740164 0.000055 0.493727 Mn\n0.753493 0.503557 0.003618 Mn\n0.740281 0.502805 0.503702 Mn\n0.275455 0.733067 0.444508 Mn\n0.747119 0.250103 0.007280 Mn\n0.742953 0.251254 0.506081 Mn\n0.754582 0.748813 0.997835 Mn\n0.751624 0.749795 0.500880 Mn\n0.992350 0.755562 0.770210 Mn\n0.506077 0.253485 0.253577 Mn\n0.500896 0.254652 0.751774 Mn\n0.509334 0.741495 0.247049 Mn\n0.495997 0.746532 0.748276 Mn\n0.571226 0.246040 0.093483 O\n0.570441 0.251960 0.591916 O\n0.601172 0.756459 0.093769 O\n0.553914 0.753712 0.583474 O\n0.389597 0.186789 0.369192 O\n0.385828 0.189095 0.875916 O\n0.399716 0.659717 0.338828 O\n0.393664 0.683773 0.883548 O\n0.910152 0.244541 0.411732 O\n0.919179 0.238215 0.915330 O\n0.933965 0.738502 0.415728 O\n0.909423 0.744156 0.925418 O\n0.160924 0.246236 0.330253 O\n0.176222 0.258506 0.800491 O\n0.175337 0.752111 0.287153 O\n0.182533 0.752637 0.806658 O\n0.655674 0.230575 0.346326 O\n0.655426 0.236820 0.844780 O\n0.665168 0.727151 0.348142 O\n0.652687 0.723501 0.838747 O\n0.874445 0.271192 0.159638 O\n0.890029 0.265143 0.657691 O\n0.888410 0.780349 0.166749 O\n0.857816 0.778763 0.643221 O\n0.357789 0.521601 0.111807 O\n0.346414 0.520213 0.641611 O\n0.353647 0.016168 0.119402 O\n0.346663 0.019102 0.633027 O\n0.869882 0.480351 0.163660 O\n0.838637 0.477304 0.647862 O\n0.860551 0.971912 0.164949 O\n0.858798 0.977126 0.666448 O\n0.200147 0.013983 0.372503 O\n0.225140 0.006465 0.875927 O\n0.166411 0.513229 0.339086 O\n0.214726 0.502159 0.863451 O\n0.626093 0.031663 0.339341 O\n0.628878 0.033635 0.838416 O\n0.648351 0.525045 0.351429 O\n0.621594 0.516028 0.839460 O\n0.897224 0.011694 0.403102 O\n0.899536 0.013271 0.908279 O\n0.912724 0.516009 0.400740 O\n0.895620 0.512246 0.901585 O\n0.108067 0.475751 0.098157 O\n0.092756 0.477613 0.618510 O\n0.107793 0.975717 0.111381 O\n0.103962 0.969852 0.611829 O\n0.611725 0.500630 0.099441 O\n0.578843 0.498622 0.586434 O\n0.597759 0.987428 0.077997 O\n0.594473 0.986070 0.580507 O\n0.019240 0.375818 0.294371 O\n0.011956 0.375635 0.807461 O\n0.029935 0.883218 0.311513 O\n0.033944 0.887563 0.813942 O\n0.467451 0.381833 0.290808 O\n0.440994 0.377440 0.785805 O\n0.456745 0.867003 0.281270 O\n0.449009 0.871929 0.793606 O\n0.001532 0.122750 0.236169 O\n0.020526 0.118688 0.750702 O\n0.003798 0.627376 0.227484 O\n0.997345 0.620780 0.739192 O\n0.175234 0.181261 0.031206 O\n0.200570 0.161392 0.557540 O\n0.181672 0.665533 0.030384 O\n0.182810 0.652925 0.543274 O\n0.758874 0.121214 0.041715 O\n0.752672 0.122478 0.543313 O\n0.765869 0.627616 0.042061 O\n0.757644 0.628142 0.543587 O\n0.300675 0.340843 0.514890 O\n0.287246 0.354515 0.020679 O\n0.289243 0.867553 0.493704 O\n0.288639 0.850194 0.013873 O\n0.741460 0.379262 0.467339 O\n0.748099 0.379149 0.974397 O\n0.744276 0.873953 0.455578 O\n0.744052 0.874568 0.956894 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.692404847870864,
"density_atomic": 0.07234904401172564,
"volume": 1990.3511092235285,
"volume_molar": 8.3237323205321,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O80",
"formula_reduced": "SrCa7Ti3Mn5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1158.42475697,
"energy_per_atom": -8.044616367847222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1070.10475697,
"band_gap": 0.4525000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.9999971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.425000Z",
"spacegroup": 1
},
{
"id": "mp-1076470",
"created_at": "2022-09-04T14:39:11.172712Z",
"structure_string": "Sr8 Ca24 Co28 Cu4 O80\n1.0\n-0.013917 0.004577 10.716213\n11.109646 0.007145 -0.014290\n-5.537832 15.274013 -5.344924\nSr Ca Co Cu O\n8 24 28 4 80\ndirect\n0.306910 0.562150 0.613950 Sr\n0.808896 0.059101 0.612158 Sr\n0.200842 0.441812 0.891156 Sr\n0.062050 0.300083 0.612738 Sr\n0.056772 0.797585 0.611840 Sr\n0.560148 0.303900 0.614616 Sr\n0.448162 0.199991 0.888549 Sr\n0.945880 0.201696 0.383342 Sr\n0.304099 0.064679 0.109046 Ca\n0.309560 0.062768 0.606541 Ca\n0.305148 0.565895 0.109369 Ca\n0.803641 0.066799 0.106113 Ca\n0.806873 0.564095 0.108367 Ca\n0.806329 0.564590 0.608414 Ca\n0.195344 0.437879 0.390207 Ca\n0.200601 0.933515 0.389001 Ca\n0.198061 0.932550 0.896346 Ca\n0.691520 0.435690 0.389109 Ca\n0.699506 0.438069 0.894221 Ca\n0.694034 0.927419 0.388296 Ca\n0.695710 0.937602 0.891660 Ca\n0.055644 0.294163 0.109219 Ca\n0.056175 0.791403 0.108570 Ca\n0.555857 0.293542 0.109460 Ca\n0.553136 0.793606 0.108963 Ca\n0.553910 0.793926 0.607814 Ca\n0.443953 0.208207 0.388363 Ca\n0.443811 0.705284 0.390592 Ca\n0.444446 0.706293 0.892815 Ca\n0.950207 0.208037 0.895208 Ca\n0.944354 0.702792 0.388675 Ca\n0.950564 0.705871 0.894037 Ca\n0.005616 0.000525 0.001054 Co\n0.002609 0.994308 0.494296 Co\n0.007263 0.499957 0.002782 Co\n0.001055 0.500397 0.498108 Co\n0.503937 0.998251 0.999252 Co\n0.504666 0.997622 0.496808 Co\n0.507914 0.501098 0.002469 Co\n0.503808 0.501765 0.499423 Co\n0.256103 0.251571 0.003062 Co\n0.256579 0.249488 0.499964 Co\n0.255171 0.751274 0.002135 Co\n0.254805 0.751382 0.501222 Co\n0.757526 0.251891 0.002327 Co\n0.750289 0.248261 0.494260 Co\n0.756001 0.748809 0.999228 Co\n0.750222 0.744410 0.494710 Co\n0.109292 0.090502 0.245145 Co\n0.110579 0.090748 0.755266 Co\n0.107466 0.595048 0.249875 Co\n0.604447 0.091886 0.248451 Co\n0.611684 0.092368 0.749164 Co\n0.605443 0.591865 0.247147 Co\n0.356560 0.406056 0.249305 Co\n0.357663 0.904265 0.248447 Co\n0.856676 0.408568 0.248366 Co\n0.861433 0.411373 0.753875 Co\n0.856379 0.901446 0.246312 Co\n0.859021 0.900975 0.754212 Co\n0.103518 0.599520 0.752205 Cu\n0.619163 0.607620 0.753730 Cu\n0.368988 0.409161 0.754045 Cu\n0.359607 0.904370 0.750762 Cu\n0.131840 0.122276 0.487108 O\n0.123448 0.119504 0.988267 O\n0.120521 0.623553 0.484870 O\n0.124346 0.626415 0.993905 O\n0.628348 0.123364 0.485559 O\n0.628875 0.122105 0.991863 O\n0.621778 0.618516 0.486176 O\n0.627830 0.627902 0.991272 O\n0.136542 0.382125 0.017791 O\n0.128997 0.379675 0.503391 O\n0.135507 0.882476 0.015850 O\n0.131610 0.885200 0.505529 O\n0.639641 0.385166 0.016195 O\n0.632026 0.383252 0.509656 O\n0.630473 0.885622 0.013632 O\n0.628906 0.873438 0.506129 O\n0.375322 0.114758 0.483830 O\n0.377991 0.113428 0.994737 O\n0.371399 0.616515 0.484285 O\n0.381008 0.623039 0.994321 O\n0.878666 0.109020 0.487624 O\n0.872569 0.115527 0.987204 O\n0.866792 0.610680 0.484020 O\n0.874023 0.614012 0.986702 O\n0.389933 0.384585 0.018403 O\n0.377094 0.374371 0.502814 O\n0.384455 0.881025 0.015369 O\n0.379700 0.881531 0.508127 O\n0.885569 0.381452 0.012600 O\n0.874677 0.373562 0.504891 O\n0.882119 0.879642 0.013577 O\n0.879298 0.873059 0.503818 O\n0.085754 0.099611 0.137271 O\n0.086521 0.088628 0.643935 O\n0.085661 0.602212 0.142157 O\n0.065349 0.584373 0.632212 O\n0.587005 0.101929 0.142681 O\n0.582660 0.092916 0.638897 O\n0.585405 0.599682 0.139111 O\n0.578870 0.594017 0.635223 O\n0.443850 0.401075 0.357759 O\n0.453023 0.413386 0.870287 O\n0.443552 0.895739 0.355574 O\n0.446153 0.906780 0.866401 O\n0.943257 0.409881 0.357832 O\n0.947102 0.397658 0.859671 O\n0.945219 0.899017 0.356136 O\n0.944724 0.897889 0.863853 O\n0.335200 0.288828 0.142359 O\n0.329121 0.293045 0.635882 O\n0.335675 0.790039 0.140187 O\n0.327791 0.797132 0.633078 O\n0.839579 0.290476 0.142539 O\n0.833814 0.298024 0.643604 O\n0.833435 0.785740 0.138913 O\n0.830059 0.791078 0.643964 O\n0.191190 0.208140 0.352065 O\n0.193255 0.207307 0.862312 O\n0.192691 0.709286 0.358336 O\n0.194486 0.710734 0.869363 O\n0.687786 0.210508 0.357158 O\n0.691213 0.210233 0.856778 O\n0.692574 0.706191 0.354261 O\n0.700885 0.718119 0.867642 O\n0.423418 0.067759 0.249178 O\n0.433333 0.059558 0.741889 O\n0.424713 0.568262 0.249112 O\n0.445911 0.572386 0.759624 O\n0.926294 0.056776 0.239156 O\n0.933024 0.064152 0.759168 O\n0.924405 0.570555 0.248088 O\n0.922522 0.572409 0.752161 O\n0.174918 0.432445 0.249290 O\n0.194510 0.449490 0.750860 O\n0.176191 0.929376 0.247993 O\n0.183188 0.935287 0.761322 O\n0.674417 0.430794 0.248271 O\n0.694025 0.445308 0.759997 O\n0.676170 0.931335 0.249784 O\n0.677166 0.929865 0.750986 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.424564200242344,
"density_atomic": 0.07915933617642376,
"volume": 1819.1158106614835,
"volume_molar": 7.607619076767334,
"formula_full": "Sr8 Ca24 Co28 Cu4 O80",
"formula_reduced": "Sr2Ca6Co7CuO20",
"formula_anonymous": "AB2C6D7E20",
"energy": -977.70066192,
"energy_per_atom": -6.78958793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -876.87666192,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.9536675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.089000Z",
"spacegroup": 1
},
{
"id": "mp-30064",
"created_at": "2022-09-04T14:44:07.820265Z",
"structure_string": "V32 O6\n1.0\n-6.144758 6.144758 4.246127\n6.144758 -6.144758 4.246127\n6.144758 6.144758 -4.246127\nV O\n32 6\ndirect\n0.749420 0.250580 0.000000 V\n0.250580 0.250580 0.501159 V\n0.747079 0.000000 0.747079 V\n0.000000 0.747079 0.747079 V\n0.000000 0.252921 0.252921 V\n0.252921 0.000000 0.252921 V\n0.748927 0.500000 0.248927 V\n0.500000 0.748927 0.248927 V\n0.500000 0.251073 0.751073 V\n0.251073 0.500000 0.751073 V\n0.124859 0.624859 0.249718 V\n0.875141 0.124859 0.500000 V\n0.624859 0.375141 0.500000 V\n0.375141 0.875141 0.750282 V\n0.875141 0.375141 0.750282 V\n0.124859 0.875141 0.500000 V\n0.375141 0.624859 0.500000 V\n0.624859 0.124859 0.249718 V\n0.134201 0.134201 0.752352 V\n0.381849 0.134201 0.000000 V\n0.134201 0.381849 0.000000 V\n0.381849 0.381849 0.247648 V\n0.865799 0.865799 0.247648 V\n0.618151 0.618151 0.752352 V\n0.865799 0.618151 0.000000 V\n0.618151 0.865799 0.000000 V\n0.250580 0.749420 0.000000 V\n0.749420 0.749420 0.498841 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.124716 0.124716 0.249432 O\n0.875284 0.124716 0.000000 O\n0.124716 0.875284 0.000000 O\n0.875284 0.875284 0.750568 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 38,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 4.469497007704616,
"density_atomic": 0.059254461869127625,
"volume": 641.3019172113774,
"volume_molar": 10.16318530290732,
"formula_full": "V32 O6",
"formula_reduced": "V16O3",
"formula_anonymous": "A3B16",
"energy": -292.66753578,
"energy_per_atom": -7.701777257368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.14553578,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.8025189,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.155000Z",
"spacegroup": 139
},
{
"id": "mp-1076134",
"created_at": "2022-09-04T14:42:17.254897Z",
"structure_string": "Sr12 Ca20 Ti12 Mn20 O80\n1.0\n-0.020394 -0.006026 11.052928\n11.300150 -0.001772 -0.020792\n-5.642310 15.568873 -5.524402\nSr Ca Ti Mn O\n12 20 12 20 80\ndirect\n0.305403 0.560837 0.613416 Sr\n0.809339 0.061472 0.609294 Sr\n0.812669 0.563220 0.612872 Sr\n0.191119 0.433798 0.384841 Sr\n0.195230 0.439086 0.890990 Sr\n0.696253 0.932777 0.383658 Sr\n0.061177 0.298954 0.610838 Sr\n0.058042 0.801912 0.613650 Sr\n0.557995 0.299134 0.612972 Sr\n0.442722 0.198509 0.886175 Sr\n0.946677 0.201308 0.385832 Sr\n0.949310 0.203819 0.890849 Sr\n0.302021 0.069385 0.112113 Ca\n0.301416 0.065870 0.607487 Ca\n0.301366 0.564877 0.114674 Ca\n0.802786 0.067237 0.107745 Ca\n0.805638 0.567933 0.112417 Ca\n0.188331 0.933473 0.386875 Ca\n0.196195 0.935087 0.893725 Ca\n0.699994 0.433542 0.388162 Ca\n0.696010 0.438358 0.891245 Ca\n0.691614 0.932953 0.888468 Ca\n0.056760 0.292856 0.109938 Ca\n0.049787 0.797168 0.112770 Ca\n0.550591 0.291893 0.110426 Ca\n0.557918 0.793689 0.109998 Ca\n0.557493 0.796073 0.610470 Ca\n0.444568 0.205664 0.387739 Ca\n0.444965 0.704547 0.387388 Ca\n0.444167 0.706676 0.891079 Ca\n0.940764 0.703004 0.387223 Ca\n0.944543 0.706560 0.894100 Ca\n0.002855 0.999541 0.999189 Ti\n0.004397 0.500318 0.004038 Ti\n0.503924 0.999373 0.002117 Ti\n0.499587 0.998029 0.497708 Ti\n0.504013 0.502598 0.002650 Ti\n0.502879 0.500255 0.496747 Ti\n0.255992 0.753070 0.007927 Ti\n0.253771 0.751232 0.498829 Ti\n0.749778 0.252351 0.999587 Ti\n0.751913 0.250824 0.497067 Ti\n0.754424 0.749506 0.000308 Ti\n0.753391 0.747051 0.496322 Ti\n0.004701 0.995930 0.496431 Mn\n0.001431 0.500407 0.496840 Mn\n0.257746 0.249634 0.003167 Mn\n0.253934 0.246939 0.498393 Mn\n0.109618 0.092078 0.246821 Mn\n0.114365 0.092885 0.755260 Mn\n0.108789 0.596963 0.248728 Mn\n0.113760 0.604679 0.757108 Mn\n0.602630 0.097044 0.246676 Mn\n0.606440 0.093950 0.748365 Mn\n0.607035 0.590002 0.247319 Mn\n0.612574 0.603576 0.753096 Mn\n0.358867 0.403959 0.248370 Mn\n0.368759 0.407331 0.753307 Mn\n0.357025 0.904966 0.250588 Mn\n0.367535 0.902713 0.750490 Mn\n0.851256 0.403091 0.244247 Mn\n0.859699 0.410143 0.753823 Mn\n0.858974 0.903815 0.244656 Mn\n0.856747 0.900280 0.751048 Mn\n0.126730 0.114325 0.489508 O\n0.124863 0.113023 0.990780 O\n0.122644 0.625669 0.488315 O\n0.126260 0.626632 0.989630 O\n0.622422 0.121934 0.485065 O\n0.629078 0.120327 0.988080 O\n0.623042 0.615952 0.482919 O\n0.627306 0.621357 0.985495 O\n0.135873 0.389189 0.019765 O\n0.126054 0.381908 0.504280 O\n0.142856 0.880633 0.017427 O\n0.137796 0.881424 0.509432 O\n0.641389 0.381071 0.017514 O\n0.634830 0.377936 0.507985 O\n0.642905 0.879606 0.017108 O\n0.633125 0.870268 0.507676 O\n0.374932 0.106434 0.483172 O\n0.376927 0.106835 0.986192 O\n0.376895 0.619807 0.485031 O\n0.380484 0.620985 0.989029 O\n0.877002 0.116004 0.489981 O\n0.875413 0.115675 0.991093 O\n0.872910 0.616538 0.486884 O\n0.874589 0.616718 0.985840 O\n0.392306 0.391165 0.017195 O\n0.385140 0.381302 0.506267 O\n0.391464 0.882450 0.015209 O\n0.388640 0.881846 0.513794 O\n0.888407 0.387762 0.017926 O\n0.881067 0.380290 0.505834 O\n0.893528 0.885101 0.017907 O\n0.884939 0.875706 0.506813 O\n0.084011 0.092717 0.131335 O\n0.084103 0.083034 0.640418 O\n0.078650 0.602856 0.127810 O\n0.074960 0.591708 0.641726 O\n0.583422 0.095925 0.125139 O\n0.580497 0.084886 0.624424 O\n0.588705 0.597130 0.127028 O\n0.574872 0.591333 0.624929 O\n0.450565 0.405181 0.370538 O\n0.458544 0.411320 0.876952 O\n0.450168 0.901852 0.371553 O\n0.463314 0.906353 0.875320 O\n0.933095 0.412237 0.357562 O\n0.952409 0.413889 0.876882 O\n0.948412 0.897688 0.362890 O\n0.954065 0.905564 0.876224 O\n0.334160 0.280918 0.127047 O\n0.324137 0.288437 0.628112 O\n0.334196 0.780283 0.128113 O\n0.329045 0.786971 0.625300 O\n0.828696 0.286984 0.128648 O\n0.823459 0.296693 0.627254 O\n0.834622 0.777365 0.125281 O\n0.822713 0.790312 0.625775 O\n0.191861 0.197868 0.365008 O\n0.193313 0.208821 0.873206 O\n0.204547 0.715564 0.372532 O\n0.204983 0.715822 0.874307 O\n0.696163 0.213059 0.371355 O\n0.700137 0.219272 0.875724 O\n0.703292 0.705574 0.369850 O\n0.711586 0.724276 0.876590 O\n0.414304 0.079219 0.248540 O\n0.417011 0.074216 0.742103 O\n0.419673 0.578282 0.248753 O\n0.430218 0.583260 0.759169 O\n0.925676 0.072128 0.239186 O\n0.934584 0.069737 0.751452 O\n0.919749 0.568435 0.248220 O\n0.936508 0.585907 0.761543 O\n0.168066 0.421138 0.240504 O\n0.184566 0.443318 0.752874 O\n0.168314 0.923291 0.248381 O\n0.186292 0.934762 0.761779 O\n0.669682 0.413110 0.246018 O\n0.676016 0.432306 0.758632 O\n0.671613 0.925510 0.240242 O\n0.669537 0.921410 0.751974 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.105207280876245,
"density_atomic": 0.07407201432877786,
"volume": 1944.054057458706,
"volume_molar": 8.130116096573232,
"formula_full": "Sr12 Ca20 Ti12 Mn20 O80",
"formula_reduced": "Sr3Ca5Ti3Mn5O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1160.42559813,
"energy_per_atom": -8.058511098125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1072.10559813,
"band_gap": 0.0075000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.7225918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.742000Z",
"spacegroup": 1
},
{
"id": "mp-1099762",
"created_at": "2022-09-04T14:46:05.610718Z",
"structure_string": "Sr20 Ca12 Ti12 Mn20 O80\n1.0\n-0.008374 -0.025774 11.109796\n11.300359 0.006719 -0.008596\n-5.637269 15.767591 -5.585675\nSr Ca Ti Mn O\n20 12 12 20 80\ndirect\n0.306358 0.062371 0.610370 Sr\n0.303132 0.558098 0.610789 Sr\n0.809457 0.062711 0.610110 Sr\n0.813835 0.561830 0.612349 Sr\n0.191732 0.433722 0.384640 Sr\n0.195695 0.439238 0.891969 Sr\n0.697401 0.437433 0.384967 Sr\n0.697601 0.934507 0.384130 Sr\n0.695559 0.937706 0.888925 Sr\n0.061426 0.300178 0.611223 Sr\n0.059910 0.802229 0.613122 Sr\n0.558545 0.300291 0.612180 Sr\n0.560926 0.801978 0.612483 Sr\n0.442641 0.199769 0.384553 Sr\n0.443051 0.202110 0.889599 Sr\n0.446565 0.697536 0.384074 Sr\n0.445383 0.700148 0.889534 Sr\n0.947658 0.198074 0.385196 Sr\n0.949901 0.205022 0.892063 Sr\n0.944441 0.698116 0.383364 Sr\n0.300261 0.069187 0.109692 Ca\n0.299173 0.561732 0.111458 Ca\n0.801994 0.067439 0.107518 Ca\n0.805410 0.566952 0.109368 Ca\n0.184473 0.935776 0.387126 Ca\n0.196598 0.935821 0.893914 Ca\n0.697644 0.439966 0.892774 Ca\n0.056890 0.292075 0.110233 Ca\n0.049852 0.797306 0.113062 Ca\n0.548066 0.289575 0.108395 Ca\n0.556007 0.795661 0.110171 Ca\n0.946899 0.705427 0.895083 Ca\n0.004147 0.000102 0.000265 Ti\n0.004650 0.501104 0.004595 Ti\n0.502629 0.999839 0.003832 Ti\n0.499672 0.999235 0.496389 Ti\n0.506465 0.506250 0.007105 Ti\n0.503125 0.499672 0.499745 Ti\n0.254237 0.753645 0.009490 Ti\n0.252027 0.749838 0.498141 Ti\n0.750705 0.254015 0.001128 Ti\n0.753941 0.249154 0.497123 Ti\n0.756189 0.749909 0.001803 Ti\n0.755635 0.749656 0.499152 Ti\n0.002768 0.997186 0.496424 Mn\n0.001485 0.499578 0.497094 Mn\n0.256583 0.249829 0.003395 Mn\n0.250807 0.247477 0.497761 Mn\n0.104684 0.090265 0.244433 Mn\n0.112266 0.094491 0.756059 Mn\n0.109945 0.592983 0.245609 Mn\n0.111336 0.603968 0.758356 Mn\n0.604543 0.091419 0.244754 Mn\n0.612771 0.101946 0.751199 Mn\n0.608771 0.589432 0.244334 Mn\n0.617766 0.594785 0.752837 Mn\n0.356843 0.401136 0.246306 Mn\n0.369175 0.405350 0.754069 Mn\n0.354961 0.904271 0.247498 Mn\n0.363320 0.904860 0.752824 Mn\n0.853495 0.399042 0.240455 Mn\n0.860218 0.408447 0.754540 Mn\n0.857374 0.902313 0.242233 Mn\n0.867010 0.903316 0.752424 Mn\n0.122121 0.114906 0.492216 O\n0.123725 0.110672 0.990729 O\n0.125329 0.622676 0.491377 O\n0.126112 0.626259 0.989129 O\n0.625138 0.123666 0.490902 O\n0.628493 0.126463 0.991626 O\n0.627022 0.623432 0.491838 O\n0.631341 0.619866 0.988720 O\n0.135452 0.387163 0.018103 O\n0.123763 0.380297 0.502543 O\n0.142373 0.879948 0.018786 O\n0.134512 0.875686 0.505838 O\n0.641502 0.382527 0.016255 O\n0.632772 0.377100 0.505339 O\n0.641620 0.878551 0.016764 O\n0.634827 0.875127 0.506048 O\n0.374005 0.109977 0.487457 O\n0.377146 0.110623 0.990624 O\n0.375648 0.620917 0.490838 O\n0.380181 0.620230 0.992449 O\n0.874526 0.121336 0.492976 O\n0.878379 0.118627 0.993376 O\n0.875984 0.621078 0.492393 O\n0.877670 0.618173 0.988500 O\n0.395255 0.390459 0.016451 O\n0.384794 0.383417 0.504837 O\n0.390607 0.884118 0.017189 O\n0.383973 0.877750 0.506281 O\n0.889431 0.390151 0.018776 O\n0.880454 0.379196 0.505016 O\n0.891646 0.883346 0.016103 O\n0.881960 0.877457 0.504832 O\n0.082277 0.089299 0.130086 O\n0.079526 0.081601 0.642135 O\n0.082860 0.602124 0.126557 O\n0.075211 0.589888 0.644146 O\n0.586418 0.094071 0.124742 O\n0.574023 0.081908 0.624292 O\n0.589470 0.598194 0.125604 O\n0.577636 0.581118 0.626725 O\n0.446331 0.421061 0.371930 O\n0.454026 0.417766 0.874303 O\n0.450983 0.916209 0.371441 O\n0.456127 0.914305 0.878310 O\n0.930195 0.417172 0.355500 O\n0.952039 0.416337 0.878268 O\n0.947976 0.910221 0.361360 O\n0.955180 0.905604 0.878034 O\n0.329463 0.281784 0.126358 O\n0.324228 0.305200 0.636480 O\n0.331003 0.777683 0.126935 O\n0.322118 0.794053 0.626574 O\n0.832319 0.285418 0.127249 O\n0.822697 0.301171 0.628261 O\n0.835413 0.778327 0.124366 O\n0.826180 0.795069 0.626664 O\n0.181694 0.193130 0.359471 O\n0.193742 0.208720 0.873351 O\n0.194868 0.709520 0.371326 O\n0.199665 0.715672 0.874971 O\n0.693545 0.202706 0.371601 O\n0.703932 0.221745 0.879431 O\n0.695051 0.699377 0.370028 O\n0.708165 0.713463 0.876440 O\n0.415347 0.071072 0.239034 O\n0.429964 0.074072 0.752400 O\n0.422035 0.566300 0.238745 O\n0.434828 0.566882 0.751498 O\n0.923406 0.072338 0.237531 O\n0.935785 0.075391 0.753122 O\n0.921678 0.558617 0.238136 O\n0.936318 0.584925 0.762065 O\n0.169045 0.418415 0.239898 O\n0.188986 0.443880 0.755218 O\n0.168637 0.924960 0.248120 O\n0.183036 0.934633 0.762371 O\n0.672425 0.412730 0.236789 O\n0.677597 0.424529 0.759587 O\n0.670055 0.919572 0.238958 O\n0.686709 0.936081 0.753472 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.353324069626361,
"density_atomic": 0.07278869856420354,
"volume": 1978.3290928465256,
"volume_molar": 8.273455740781172,
"formula_full": "Sr20 Ca12 Ti12 Mn20 O80",
"formula_reduced": "Sr5Ca3Ti3Mn5O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1156.8565107099998,
"energy_per_atom": -8.033725768819444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1068.53651071,
"band_gap": 0.1095000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.6568069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.074000Z",
"spacegroup": 1
},
{
"id": "mp-1076183",
"created_at": "2022-09-04T14:40:58.105939Z",
"structure_string": "Sr28 Ca4 Ti12 Mn20 O80\n1.0\n-0.007598 -0.019368 11.189410\n11.341399 0.006915 -0.007799\n-5.657755 15.966381 -5.617056\nSr Ca Ti Mn O\n28 4 12 20 80\ndirect\n0.305211 0.065004 0.611901 Sr\n0.302242 0.558100 0.612067 Sr\n0.810204 0.062120 0.609653 Sr\n0.809134 0.564991 0.113106 Sr\n0.812870 0.561030 0.610253 Sr\n0.194021 0.435719 0.389091 Sr\n0.195605 0.438172 0.890152 Sr\n0.193552 0.939641 0.386695 Sr\n0.198059 0.939648 0.890566 Sr\n0.698978 0.438753 0.388930 Sr\n0.696899 0.440868 0.889199 Sr\n0.697810 0.936671 0.388468 Sr\n0.693516 0.939392 0.888076 Sr\n0.059691 0.296619 0.112917 Sr\n0.062800 0.300121 0.610699 Sr\n0.058717 0.799966 0.611197 Sr\n0.553826 0.296863 0.111599 Sr\n0.554222 0.298527 0.610846 Sr\n0.560428 0.799205 0.111812 Sr\n0.559291 0.802343 0.610878 Sr\n0.445602 0.199891 0.385101 Sr\n0.438502 0.199647 0.887654 Sr\n0.447473 0.697334 0.386046 Sr\n0.442299 0.699424 0.888422 Sr\n0.948025 0.199469 0.386948 Sr\n0.951817 0.203584 0.891406 Sr\n0.945758 0.697360 0.386576 Sr\n0.948929 0.699045 0.890845 Sr\n0.299018 0.069736 0.111276 Ca\n0.301741 0.561119 0.110553 Ca\n0.802750 0.064173 0.106960 Ca\n0.049727 0.795891 0.109861 Ca\n0.001426 0.999823 0.999303 Ti\n0.006142 0.499957 0.003906 Ti\n0.502272 0.999767 0.002860 Ti\n0.501381 0.000778 0.498831 Ti\n0.500375 0.502289 0.002450 Ti\n0.504970 0.502751 0.504471 Ti\n0.254219 0.752760 0.009242 Ti\n0.253124 0.749890 0.499913 Ti\n0.747973 0.250011 0.997790 Ti\n0.755577 0.248770 0.498980 Ti\n0.752583 0.750830 0.997513 Ti\n0.755470 0.750140 0.499910 Ti\n0.003397 0.999252 0.498645 Mn\n0.002760 0.499346 0.498539 Mn\n0.255170 0.251525 0.003627 Mn\n0.251870 0.248284 0.499279 Mn\n0.105008 0.088869 0.243767 Mn\n0.108521 0.095364 0.750708 Mn\n0.118351 0.595740 0.249978 Mn\n0.112444 0.599348 0.754951 Mn\n0.608951 0.096015 0.247880 Mn\n0.612534 0.097080 0.749325 Mn\n0.610613 0.592871 0.247935 Mn\n0.611926 0.596359 0.750023 Mn\n0.361030 0.402601 0.250960 Mn\n0.366563 0.405495 0.752678 Mn\n0.356569 0.904012 0.247314 Mn\n0.365380 0.904123 0.750116 Mn\n0.857520 0.398282 0.245561 Mn\n0.861912 0.405401 0.749871 Mn\n0.858727 0.906955 0.245077 Mn\n0.862381 0.905258 0.750309 Mn\n0.120587 0.117458 0.493194 O\n0.122247 0.113686 0.996479 O\n0.126627 0.622746 0.492269 O\n0.128413 0.625210 0.993484 O\n0.624993 0.122762 0.490528 O\n0.628425 0.123451 0.991707 O\n0.627004 0.623766 0.491820 O\n0.629699 0.627307 0.993414 O\n0.133227 0.392151 0.015478 O\n0.124914 0.379965 0.503798 O\n0.139196 0.876967 0.015894 O\n0.134693 0.873036 0.505097 O\n0.637269 0.376482 0.009754 O\n0.630224 0.378294 0.504728 O\n0.641342 0.879872 0.011376 O\n0.635321 0.875170 0.506023 O\n0.378878 0.112072 0.488835 O\n0.382730 0.113458 0.995665 O\n0.377378 0.619899 0.490755 O\n0.377531 0.620679 0.992433 O\n0.870683 0.122103 0.490412 O\n0.876226 0.117895 0.996079 O\n0.875904 0.621323 0.492331 O\n0.879090 0.626208 0.997296 O\n0.389143 0.392104 0.013348 O\n0.384292 0.383448 0.502804 O\n0.385342 0.881196 0.012076 O\n0.385763 0.878679 0.507123 O\n0.886862 0.384630 0.012853 O\n0.880003 0.379226 0.505962 O\n0.888901 0.882357 0.015015 O\n0.881430 0.876764 0.504718 O\n0.078544 0.081824 0.130268 O\n0.073873 0.084877 0.638037 O\n0.079795 0.596838 0.128765 O\n0.079897 0.590564 0.642718 O\n0.587235 0.080527 0.125148 O\n0.576230 0.079887 0.623750 O\n0.581801 0.585441 0.125965 O\n0.574440 0.582236 0.624264 O\n0.445204 0.422605 0.367243 O\n0.452071 0.420022 0.878293 O\n0.447776 0.915295 0.370876 O\n0.450814 0.916173 0.877124 O\n0.935000 0.411993 0.357900 O\n0.948205 0.422852 0.877867 O\n0.938824 0.912751 0.356355 O\n0.948808 0.915981 0.877784 O\n0.327222 0.290254 0.140802 O\n0.328468 0.295156 0.633067 O\n0.327709 0.779065 0.126369 O\n0.324897 0.792005 0.624767 O\n0.822922 0.290483 0.128780 O\n0.821521 0.296143 0.624567 O\n0.829222 0.797782 0.132142 O\n0.824912 0.795076 0.625812 O\n0.182692 0.187682 0.358156 O\n0.188020 0.200368 0.864624 O\n0.199624 0.705716 0.373479 O\n0.192890 0.704426 0.872925 O\n0.691407 0.205286 0.371834 O\n0.705026 0.209266 0.877859 O\n0.694825 0.702339 0.371362 O\n0.703380 0.710003 0.877404 O\n0.420857 0.068382 0.239254 O\n0.432480 0.073897 0.751884 O\n0.424161 0.559764 0.239961 O\n0.432344 0.575549 0.751844 O\n0.924752 0.070686 0.239648 O\n0.932874 0.076793 0.751964 O\n0.937605 0.554298 0.247751 O\n0.933772 0.576519 0.751989 O\n0.186760 0.425646 0.250283 O\n0.184403 0.441713 0.753127 O\n0.169415 0.924776 0.240849 O\n0.183947 0.938304 0.752013 O\n0.683454 0.424030 0.247655 O\n0.680711 0.429191 0.750647 O\n0.688938 0.929237 0.249271 O\n0.682072 0.929561 0.751337 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.56398840308542,
"density_atomic": 0.07109731081025218,
"volume": 2025.3930614100711,
"volume_molar": 8.470279243151927,
"formula_full": "Sr28 Ca4 Ti12 Mn20 O80",
"formula_reduced": "Sr7CaTi3Mn5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1153.17222435,
"energy_per_atom": -8.008140446875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1064.85222435,
"band_gap": 0.2943000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.6508082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.153000Z",
"spacegroup": 1
},
{
"id": "mp-1226402",
"created_at": "2022-09-04T14:45:24.068452Z",
"structure_string": "Fe46 B3 C9\n1.0\n7.429042 0.000000 0.000000\n3.712031 6.441797 0.000000\n3.681366 2.110009 12.144955\nFe B C\n46 3 9\ndirect\n0.660324 0.339484 0.999849 Fe\n0.158956 0.844152 0.497956 Fe\n0.828497 0.174580 0.829639 Fe\n0.328616 0.675568 0.328283 Fe\n0.655324 0.001793 0.002269 Fe\n0.153876 0.499876 0.499917 Fe\n0.169210 0.169394 0.830739 Fe\n0.669174 0.669237 0.330441 Fe\n0.999861 0.337589 0.000205 Fe\n0.499921 0.838287 0.499467 Fe\n0.337581 0.000362 0.999840 Fe\n0.836227 0.500157 0.499777 Fe\n0.332107 0.324682 0.670924 Fe\n0.830051 0.830357 0.169342 Fe\n0.668615 0.330647 0.669396 Fe\n0.168753 0.831009 0.168433 Fe\n0.333254 0.670815 0.670496 Fe\n0.830741 0.168790 0.168695 Fe\n0.339256 0.660302 0.999722 Fe\n0.837685 0.161675 0.499932 Fe\n0.501323 0.155677 0.501765 Fe\n0.001506 0.655616 0.002353 Fe\n0.174480 0.829165 0.829227 Fe\n0.675098 0.329079 0.329159 Fe\n0.044202 0.570729 0.810313 Fe\n0.543458 0.072479 0.307496 Fe\n0.576060 0.575604 0.808663 Fe\n0.075920 0.076899 0.306934 Fe\n0.805899 0.809069 0.575063 Fe\n0.307427 0.307642 0.076531 Fe\n0.572932 0.042303 0.808787 Fe\n0.072315 0.543181 0.307107 Fe\n0.461628 0.922436 0.692707 Fe\n0.960469 0.423413 0.191664 Fe\n0.925208 0.929695 0.690624 Fe\n0.425919 0.425975 0.189625 Fe\n0.690094 0.690314 0.925870 Fe\n0.190393 0.190889 0.424321 Fe\n0.922496 0.457638 0.692524 Fe\n0.423319 0.960943 0.191573 Fe\n0.997684 0.997547 0.997337 Fe\n0.490078 0.499899 0.500111 Fe\n0.376748 0.374722 0.875541 Fe\n0.876223 0.875663 0.374531 Fe\n0.127030 0.125063 0.625101 Fe\n0.624938 0.625466 0.125804 Fe\n0.863305 0.863083 0.863762 B\n0.364286 0.362996 0.362182 B\n0.089480 0.637390 0.637537 B\n0.582846 0.139833 0.139454 C\n0.861474 0.417598 0.861660 C\n0.362026 0.918635 0.360407 C\n0.640358 0.638866 0.638473 C\n0.138826 0.138652 0.138459 C\n0.417367 0.861431 0.861783 C\n0.918122 0.361243 0.361247 C\n0.641142 0.081374 0.639561 C\n0.139894 0.583039 0.139424 C\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Fe",
"B",
"C"
],
"chemical_system": "B-C-Fe",
"density": 7.740809030182174,
"density_atomic": 0.09979119771472783,
"volume": 581.2135872524956,
"volume_molar": 6.0347414380328805,
"formula_full": "Fe46 B3 C9",
"formula_reduced": "Fe46(BC3)3",
"formula_anonymous": "A3B9C46",
"energy": -492.57972967,
"energy_per_atom": -8.492753959827587,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.57972967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.3133928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.580000Z",
"spacegroup": 1
},
{
"id": "mp-775411",
"created_at": "2022-09-04T14:48:09.557863Z",
"structure_string": "Li5 Mn2 Fe17 O32\n1.0\n8.454379 0.000000 0.000000\n-0.012894 8.474472 0.000000\n-0.000209 -0.019468 8.477296\nLi Mn Fe O\n5 2 17 32\ndirect\n0.003948 0.497743 0.503482 Li\n0.875217 0.871175 0.624223 Li\n0.624098 0.124853 0.126028 Li\n0.372696 0.624379 0.374764 Li\n0.124462 0.376580 0.870693 Li\n0.872600 0.124975 0.373683 Mn\n0.876720 0.625645 0.869820 Mn\n0.002360 0.996751 0.002767 Fe\n0.874199 0.369883 0.122580 Fe\n0.749432 0.255099 0.743445 Fe\n0.752658 0.752430 0.249069 Fe\n0.622182 0.375127 0.369286 Fe\n0.629195 0.629698 0.620218 Fe\n0.628699 0.881740 0.874111 Fe\n0.501911 0.000416 0.502737 Fe\n0.501942 0.499027 0.999872 Fe\n0.374902 0.130593 0.880300 Fe\n0.362004 0.381979 0.623450 Fe\n0.380554 0.875473 0.130682 Fe\n0.245573 0.251134 0.251228 Fe\n0.244984 0.750024 0.747811 Fe\n0.120056 0.129865 0.630505 Fe\n0.130107 0.619014 0.131408 Fe\n0.125900 0.862449 0.381611 Fe\n0.880943 0.128998 0.607296 O\n0.881731 0.616801 0.110352 O\n0.870175 0.391815 0.883389 O\n0.882392 0.894170 0.372915 O\n0.876692 0.130465 0.139480 O\n0.862188 0.351125 0.360541 O\n0.861901 0.628559 0.651511 O\n0.866767 0.858834 0.879645 O\n0.643282 0.129870 0.376334 O\n0.640780 0.634327 0.869633 O\n0.634074 0.374689 0.133657 O\n0.624688 0.866039 0.635618 O\n0.614480 0.384718 0.613294 O\n0.622464 0.116591 0.872390 O\n0.616485 0.873822 0.115474 O\n0.633543 0.616716 0.384221 O\n0.386121 0.370338 0.381906 O\n0.384984 0.617727 0.630462 O\n0.372552 0.116593 0.116659 O\n0.383863 0.883664 0.884034 O\n0.368197 0.129995 0.634612 O\n0.379140 0.364604 0.866950 O\n0.366968 0.635107 0.118604 O\n0.368100 0.880726 0.365483 O\n0.140961 0.355303 0.629542 O\n0.136165 0.866919 0.132981 O\n0.128365 0.119548 0.866211 O\n0.123535 0.639069 0.359576 O\n0.107152 0.117755 0.381378 O\n0.104576 0.627572 0.882046 O\n0.113458 0.382752 0.123179 O\n0.126876 0.888735 0.616852 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.390592771024227,
"density_atomic": 0.09220114565618165,
"volume": 607.367724136793,
"volume_molar": 6.5315248711296725,
"formula_full": "Li5 Mn2 Fe17 O32",
"formula_reduced": "Li5Mn2Fe17O32",
"formula_anonymous": "A2B5C17D32",
"energy": -428.50392775,
"energy_per_atom": -7.651855852678572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.83192775,
"band_gap": 0.9063,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.0121519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.457000Z",
"spacegroup": 1
},
{
"id": "mp-758010",
"created_at": "2022-09-04T14:48:24.989716Z",
"structure_string": "Li18 Mn18 P18 O72\n1.0\n7.709391 -13.353057 0.000000\n7.709391 13.353057 0.000000\n0.000000 0.000000 7.851454\nLi Mn P O\n18 18 18 72\ndirect\n0.004649 0.687043 0.493053 Li\n0.341180 0.993179 0.577391 Li\n0.006821 0.348002 0.577391 Li\n0.333333 0.666667 0.703076 Li\n0.000000 0.000000 0.872360 Li\n0.000000 0.000000 0.372360 Li\n0.333333 0.666667 0.197304 Li\n0.312957 0.317607 0.493053 Li\n0.348002 0.341180 0.077391 Li\n0.682393 0.995351 0.493053 Li\n0.317607 0.004649 0.993053 Li\n0.651998 0.658820 0.577391 Li\n0.687043 0.682393 0.993053 Li\n0.666667 0.333333 0.203076 Li\n0.666667 0.333333 0.697304 Li\n0.993179 0.651998 0.077391 Li\n0.658820 0.006821 0.077391 Li\n0.995351 0.312957 0.993053 Li\n0.093937 0.870873 0.795774 Mn\n0.106338 0.576337 0.763913 Mn\n0.247930 0.801769 0.275190 Mn\n0.198231 0.446161 0.275190 Mn\n0.469999 0.893662 0.763913 Mn\n0.129127 0.223065 0.795774 Mn\n0.423663 0.530001 0.763913 Mn\n0.223065 0.093937 0.295774 Mn\n0.553839 0.752070 0.275190 Mn\n0.446161 0.247930 0.775190 Mn\n0.776935 0.906063 0.795774 Mn\n0.576337 0.469999 0.263913 Mn\n0.870873 0.776935 0.295774 Mn\n0.530001 0.106338 0.263913 Mn\n0.801769 0.553839 0.775190 Mn\n0.752070 0.198231 0.775190 Mn\n0.893662 0.423663 0.263913 Mn\n0.906063 0.129127 0.295774 Mn\n0.094688 0.869321 0.205148 P\n0.106478 0.579368 0.360157 P\n0.246016 0.801956 0.861756 P\n0.198044 0.444061 0.861756 P\n0.472890 0.893522 0.360157 P\n0.130679 0.225367 0.205148 P\n0.420632 0.527110 0.360157 P\n0.555939 0.753984 0.861756 P\n0.225367 0.094688 0.705148 P\n0.774633 0.905312 0.205148 P\n0.444061 0.246016 0.361756 P\n0.579368 0.472890 0.860157 P\n0.869321 0.774633 0.705148 P\n0.527110 0.106478 0.860157 P\n0.801956 0.555939 0.361756 P\n0.753984 0.198044 0.361756 P\n0.893522 0.420632 0.860157 P\n0.905312 0.130679 0.705148 P\n0.021327 0.896025 0.297335 O\n0.044254 0.810572 0.039439 O\n0.194077 0.967355 0.160545 O\n0.115851 0.801419 0.325301 O\n0.019414 0.564133 0.240463 O\n0.227457 0.875293 0.750038 O\n0.146248 0.703949 0.899789 O\n0.099994 0.631278 0.525997 O\n0.296325 0.857470 0.029808 O\n0.209041 0.648824 0.272967 O\n0.096523 0.475741 0.401580 O\n0.379219 0.903477 0.401580 O\n0.032645 0.226722 0.160545 O\n0.319372 0.776806 0.764074 O\n0.223194 0.542566 0.764074 O\n0.142530 0.438855 0.029808 O\n0.124707 0.352164 0.750038 O\n0.198581 0.314432 0.325301 O\n0.544719 0.980586 0.240463 O\n0.531283 0.900006 0.525997 O\n0.189428 0.233682 0.039439 O\n0.103975 0.125303 0.297335 O\n0.439783 0.790959 0.272967 O\n0.351176 0.560217 0.272967 O\n0.296051 0.442299 0.899789 O\n0.226722 0.194077 0.660545 O\n0.557701 0.853752 0.899789 O\n0.125303 0.021327 0.797335 O\n0.457434 0.680628 0.764074 O\n0.368722 0.468717 0.525997 O\n0.233682 0.044254 0.539439 O\n0.561145 0.703675 0.029808 O\n0.524259 0.620781 0.401580 O\n0.435867 0.455281 0.240463 O\n0.352164 0.227457 0.250038 O\n0.685568 0.884149 0.325301 O\n0.314432 0.115851 0.825301 O\n0.647836 0.772543 0.750038 O\n0.564133 0.544719 0.740463 O\n0.475741 0.379219 0.901580 O\n0.438855 0.296325 0.529808 O\n0.766318 0.955746 0.039439 O\n0.631278 0.531283 0.025997 O\n0.542566 0.319372 0.264074 O\n0.874697 0.978673 0.297335 O\n0.442299 0.146248 0.399789 O\n0.773278 0.805923 0.160545 O\n0.703949 0.557701 0.399789 O\n0.648824 0.439783 0.772967 O\n0.560217 0.209041 0.772967 O\n0.896025 0.874697 0.797335 O\n0.810572 0.766318 0.539439 O\n0.468717 0.099994 0.025997 O\n0.455281 0.019414 0.740463 O\n0.801419 0.685568 0.825301 O\n0.875293 0.647836 0.250038 O\n0.857470 0.561145 0.529808 O\n0.776806 0.457434 0.264074 O\n0.680628 0.223194 0.264074 O\n0.967355 0.773278 0.660545 O\n0.620781 0.096523 0.901580 O\n0.903477 0.524259 0.901580 O\n0.790959 0.351176 0.772967 O\n0.703675 0.142530 0.529808 O\n0.900006 0.368722 0.025997 O\n0.853752 0.296051 0.399789 O\n0.772543 0.124707 0.250038 O\n0.980586 0.435867 0.740463 O\n0.884149 0.198581 0.825301 O\n0.805923 0.032645 0.660545 O\n0.955746 0.189428 0.539439 O\n0.978673 0.103975 0.797335 O\n",
"nsites": 126,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.900189600318865,
"density_atomic": 0.07794525523220859,
"volume": 1616.5191790652345,
"volume_molar": 7.726115902833722,
"formula_full": "Li18 Mn18 P18 O72",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -978.22831263,
"energy_per_atom": -7.7637167669047615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -898.74031263,
"band_gap": 3.547,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 90.1926499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:27.795000Z",
"spacegroup": 173
},
{
"id": "mp-758352",
"created_at": "2022-09-04T14:43:04.818799Z",
"structure_string": "Fe18 O18 F18\n1.0\n3.092277 0.000000 0.000000\n0.000000 14.134530 0.000000\n0.000000 0.004781 14.135352\nFe O F\n18 18 18\ndirect\n0.000000 0.006192 0.984159 Fe\n0.000000 0.993199 0.674618 Fe\n0.000000 0.985145 0.342130 Fe\n0.500000 0.843878 0.837445 Fe\n0.500000 0.821773 0.496332 Fe\n0.500000 0.844220 0.170870 Fe\n0.000000 0.649509 0.000478 Fe\n0.000000 0.663711 0.657250 Fe\n0.000000 0.668579 0.339500 Fe\n0.500000 0.498646 0.516875 Fe\n0.500000 0.516904 0.828779 Fe\n0.500000 0.492960 0.149033 Fe\n0.000000 0.329789 0.004099 Fe\n0.000000 0.332763 0.655618 Fe\n0.000000 0.321064 0.334994 Fe\n0.500000 0.178711 0.851273 Fe\n0.500000 0.181085 0.502353 Fe\n0.500000 0.182152 0.165033 Fe\n0.500000 0.935785 0.731472 O\n0.500000 0.930636 0.404271 O\n0.000000 0.896255 0.902881 O\n0.000000 0.896490 0.231626 O\n0.000000 0.762511 0.428135 O\n0.500000 0.738251 0.600436 O\n0.500000 0.601681 0.726989 O\n0.500000 0.606883 0.072171 O\n0.000000 0.564841 0.898046 O\n0.000000 0.567405 0.556694 O\n0.000000 0.430022 0.098301 O\n0.500000 0.395515 0.601785 O\n0.500000 0.269314 0.400735 O\n0.500000 0.267306 0.060692 O\n0.000000 0.240833 0.900674 O\n0.000000 0.227107 0.570628 O\n0.000000 0.231452 0.232120 O\n0.500000 0.067558 0.932154 O\n0.500000 0.936520 0.064345 F\n0.000000 0.903469 0.563524 F\n0.000000 0.769346 0.772706 F\n0.000000 0.773252 0.100432 F\n0.500000 0.732185 0.936168 F\n0.500000 0.726049 0.261971 F\n0.500000 0.595193 0.391773 F\n0.000000 0.565686 0.236456 F\n0.000000 0.428790 0.768771 F\n0.000000 0.435723 0.429492 F\n0.500000 0.397325 0.935936 F\n0.500000 0.403689 0.270339 F\n0.500000 0.265758 0.733074 F\n0.000000 0.106854 0.765001 F\n0.000000 0.100710 0.434880 F\n0.000000 0.094347 0.104335 F\n0.500000 0.062911 0.599696 F\n0.500000 0.062067 0.270454 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.3948670297200705,
"density_atomic": 0.0874032073581046,
"volume": 617.8262975951621,
"volume_molar": 6.890068387680955,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -385.43629612,
"energy_per_atom": -7.137709187407408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.14629612,
"band_gap": 0.3214999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 90.0051912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.556000Z",
"spacegroup": 6
},
{
"id": "mp-685456",
"created_at": "2022-09-04T14:44:07.176813Z",
"structure_string": "Fe14 Ni11 O32\n1.0\n-5.926101 0.000000 0.000000\n2.937950 5.359706 0.000000\n2.963035 -1.366053 -19.510941\nFe Ni O\n14 11 32\ndirect\n0.487465 0.738208 0.247487 Fe\n0.386106 0.702102 0.063775 Fe\n0.941749 0.732559 0.153668 Fe\n0.874639 0.429903 0.310809 Fe\n0.954030 0.416720 0.489054 Fe\n0.681181 0.340409 0.030051 Fe\n0.941915 0.219474 0.156314 Fe\n0.414585 0.261597 0.565385 Fe\n0.421359 0.944139 0.397184 Fe\n0.461856 0.178780 0.742583 Fe\n0.925508 0.016430 0.833251 Fe\n0.938160 0.719779 0.656775 Fe\n0.447332 0.984702 0.909613 Fe\n0.453840 0.482798 0.911145 Fe\n0.435208 0.222108 0.156601 Ni\n0.430238 0.454038 0.403642 Ni\n0.925339 0.947457 0.399772 Ni\n0.183319 0.090785 0.279340 Ni\n0.182485 0.834744 0.531631 Ni\n0.939376 0.218748 0.657834 Ni\n0.437957 0.717646 0.656784 Ni\n0.686584 0.843012 0.529833 Ni\n0.693761 0.603106 0.782472 Ni\n0.952345 0.488647 0.913727 Ni\n0.187679 0.589482 0.782989 Ni\n0.580130 0.533381 0.094061 O\n0.810814 0.408340 0.211558 O\n0.047515 0.528882 0.094115 O\n0.577231 0.056109 0.093866 O\n0.296738 0.391629 0.217184 O\n0.066030 0.267043 0.345969 O\n0.815728 0.908914 0.215771 O\n0.306599 0.137729 0.468677 O\n0.545709 0.260604 0.346371 O\n0.068358 0.041498 0.107684 O\n0.295145 0.903344 0.215652 O\n0.066061 0.784968 0.343261 O\n0.559496 0.033864 0.593655 O\n0.770725 0.085448 0.459027 O\n0.823484 0.926358 0.731406 O\n0.305988 0.652932 0.468390 O\n0.549268 0.764517 0.346438 O\n0.075100 0.040814 0.592184 O\n0.811764 0.643518 0.469405 O\n0.596435 0.589496 0.599289 O\n0.279713 0.845786 0.714855 O\n0.067290 0.786244 0.846668 O\n0.331429 0.678438 0.965030 O\n0.807116 0.403135 0.721741 O\n0.568646 0.780042 0.848764 O\n0.061070 0.518077 0.588517 O\n0.111116 0.355709 0.856292 O\n0.319602 0.410574 0.720164 O\n0.781777 0.611611 0.963774 O\n0.349039 0.192672 0.959765 O\n0.552310 0.282731 0.839691 O\n0.793557 0.185721 0.961555 O\n",
"nsites": 57,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Ni-O",
"density": 5.19680966080532,
"density_atomic": 0.09197856366825319,
"volume": 619.7096119655303,
"volume_molar": 6.547330725581411,
"formula_full": "Fe14 Ni11 O32",
"formula_reduced": "Fe14Ni11O32",
"formula_anonymous": "A11B14C32",
"energy": -416.0571956,
"energy_per_atom": -7.299249045614035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.5381956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 90.004166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.705000Z",
"spacegroup": 1
}
]
}