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{
"count": 146323,
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"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-1247696",
"created_at": "2022-09-04T14:47:10.943621Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O88\n1.0\n11.004856 -0.025899 -0.104062\n-0.035701 15.737155 0.007808\n-0.102316 0.005687 10.952611\nSr Ca Ti Mn O\n4 28 12 20 88\ndirect\n0.989060 0.118800 0.510585 Sr\n0.502164 0.390197 0.998906 Sr\n0.243817 0.392530 0.252072 Sr\n0.226222 0.118241 0.231614 Sr\n0.987005 0.114400 0.011280 Ca\n0.008755 0.626058 0.504091 Ca\n0.003467 0.625998 0.989118 Ca\n0.546693 0.124974 0.482735 Ca\n0.548671 0.124020 0.982322 Ca\n0.524712 0.624818 0.501704 Ca\n0.530157 0.624817 0.999817 Ca\n0.493353 0.394688 0.507729 Ca\n0.502434 0.855091 0.997489 Ca\n0.497925 0.854448 0.497437 Ca\n0.966703 0.391320 0.997290 Ca\n0.961378 0.389536 0.503364 Ca\n0.966300 0.864661 0.007005 Ca\n0.965449 0.865678 0.509767 Ca\n0.235616 0.399268 0.741768 Ca\n0.232010 0.857375 0.259259 Ca\n0.228581 0.861463 0.753946 Ca\n0.736063 0.395273 0.254095 Ca\n0.731017 0.392455 0.752437 Ca\n0.728696 0.859081 0.246768 Ca\n0.729372 0.859356 0.746619 Ca\n0.226853 0.113061 0.739309 Ca\n0.276478 0.628884 0.269977 Ca\n0.269720 0.628599 0.751293 Ca\n0.771393 0.117773 0.247579 Ca\n0.777770 0.122942 0.755073 Ca\n0.756779 0.623869 0.251409 Ca\n0.768123 0.624314 0.755468 Ca\n0.986108 0.985533 0.261211 Ti\n0.986605 0.989666 0.760029 Ti\n0.999781 0.503741 0.251161 Ti\n0.232537 0.983863 0.011253 Ti\n0.231867 0.989834 0.515961 Ti\n0.248691 0.516961 0.007907 Ti\n0.266197 0.238129 0.934612 Ti\n0.268602 0.234928 0.455256 Ti\n0.251904 0.746786 0.005328 Ti\n0.977214 0.257331 0.267916 Ti\n0.995448 0.257989 0.771097 Ti\n0.999862 0.743012 0.250619 Ti\n0.001425 0.503149 0.748414 Mn\n0.505991 0.988977 0.229985 Mn\n0.506792 0.988575 0.733813 Mn\n0.499072 0.505688 0.253536 Mn\n0.495724 0.506507 0.750300 Mn\n0.247029 0.511888 0.505157 Mn\n0.744169 0.995490 0.991456 Mn\n0.739129 0.995210 0.492140 Mn\n0.750841 0.503445 0.000957 Mn\n0.747049 0.504094 0.504288 Mn\n0.250078 0.750344 0.506948 Mn\n0.751484 0.252137 0.002739 Mn\n0.742307 0.253327 0.505091 Mn\n0.751921 0.747064 0.998582 Mn\n0.749989 0.746435 0.500642 Mn\n0.001260 0.748130 0.749899 Mn\n0.518261 0.257829 0.255849 Mn\n0.514860 0.255998 0.748957 Mn\n0.499861 0.746392 0.254107 Mn\n0.499673 0.745741 0.753083 Mn\n0.110163 0.777891 0.110492 O\n0.108390 0.777630 0.607105 O\n0.566948 0.248851 0.094919 O\n0.579101 0.258598 0.580751 O\n0.611059 0.761743 0.113016 O\n0.612764 0.761817 0.609956 O\n0.396335 0.195553 0.361368 O\n0.397159 0.185291 0.857272 O\n0.396173 0.728891 0.402437 O\n0.391211 0.727419 0.907598 O\n0.899488 0.243575 0.407899 O\n0.929702 0.240538 0.917276 O\n0.897365 0.730280 0.389515 O\n0.895618 0.733598 0.892767 O\n0.155743 0.249281 0.331588 O\n0.177896 0.253778 0.789987 O\n0.148658 0.737247 0.354711 O\n0.148117 0.734038 0.859493 O\n0.653765 0.219949 0.341987 O\n0.662242 0.227496 0.851149 O\n0.644231 0.726504 0.357133 O\n0.645163 0.725994 0.861118 O\n0.355956 0.766914 0.149996 O\n0.352669 0.769894 0.647955 O\n0.854877 0.276859 0.153140 O\n0.875795 0.271000 0.652869 O\n0.862328 0.770771 0.142487 O\n0.861259 0.771228 0.642437 O\n0.360529 0.493350 0.139669 O\n0.350559 0.494760 0.644046 O\n0.359512 0.017942 0.120092 O\n0.351733 0.012857 0.641058 O\n0.864526 0.482346 0.138512 O\n0.859987 0.479110 0.642455 O\n0.859203 0.976929 0.145517 O\n0.857819 0.979784 0.647410 O\n0.144842 0.016413 0.369635 O\n0.157914 0.013584 0.866077 O\n0.143668 0.519126 0.355998 O\n0.145756 0.518803 0.857640 O\n0.632523 0.029770 0.346209 O\n0.638905 0.028925 0.844760 O\n0.641000 0.521380 0.362026 O\n0.640892 0.519947 0.862729 O\n0.386070 0.516026 0.400307 O\n0.382922 0.519638 0.899738 O\n0.884842 0.012667 0.389840 O\n0.891742 0.013558 0.895164 O\n0.894249 0.515980 0.385776 O\n0.895929 0.516031 0.888442 O\n0.112271 0.474871 0.103741 O\n0.105794 0.477191 0.602637 O\n0.107978 0.978306 0.117016 O\n0.106131 0.974212 0.615780 O\n0.618788 0.492082 0.119873 O\n0.610894 0.490293 0.613102 O\n0.600291 0.985050 0.079374 O\n0.593753 0.984954 0.578763 O\n0.010033 0.376902 0.283461 O\n0.018747 0.376858 0.788148 O\n0.008543 0.874543 0.296454 O\n0.012442 0.877955 0.798165 O\n0.494877 0.379659 0.280895 O\n0.491726 0.381652 0.768976 O\n0.506813 0.868364 0.284030 O\n0.507025 0.867406 0.786078 O\n0.487774 0.626385 0.215006 O\n0.485359 0.626799 0.714350 O\n0.994261 0.135019 0.224155 O\n0.006049 0.126320 0.735218 O\n0.996266 0.625722 0.209872 O\n0.992619 0.622899 0.715842 O\n0.194036 0.156336 0.022724 O\n0.219186 0.141575 0.539079 O\n0.226053 0.628816 0.048945 O\n0.227167 0.633645 0.538729 O\n0.758195 0.125677 0.036046 O\n0.749583 0.129819 0.541916 O\n0.756036 0.624733 0.037027 O\n0.752457 0.624539 0.539290 O\n0.292872 0.335359 0.528028 O\n0.284198 0.338644 0.009132 O\n0.280650 0.884634 0.467805 O\n0.277175 0.877353 0.969160 O\n0.746855 0.377531 0.468140 O\n0.749059 0.377334 0.965443 O\n0.749645 0.869025 0.461739 O\n0.749098 0.871519 0.960477 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.986881316198153,
"density_atomic": 0.08014125231484685,
"volume": 1896.6511703965562,
"volume_molar": 7.514408105754478,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O88",
"formula_reduced": "SrCa7Ti3Mn5O22",
"formula_anonymous": "AB3C5D7E22",
"energy": -1219.09921944,
"energy_per_atom": -8.020389601578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1125.28321944,
"band_gap": 0.0579,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.9999786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.080000Z",
"spacegroup": 1
},
{
"id": "mp-1197423",
"created_at": "2022-09-04T14:48:08.103489Z",
"structure_string": "Ta4 Si8 H144 C48 N16 Cl4\n1.0\n14.179907 0.000000 0.000000\n0.000000 11.414466 0.000000\n-11.455276 0.000000 15.406889\nTa Si H C N Cl\n4 8 144 48 16 4\ndirect\n0.180064 0.293866 0.450974 Ta\n0.180064 0.206134 0.950974 Ta\n0.819936 0.706134 0.549026 Ta\n0.819936 0.793866 0.049026 Ta\n0.433784 0.198516 0.629962 Si\n0.433784 0.301484 0.129962 Si\n0.566216 0.801484 0.370038 Si\n0.566216 0.698516 0.870038 Si\n0.241533 0.019272 0.520180 Si\n0.241533 0.480728 0.020180 Si\n0.758467 0.980728 0.479820 Si\n0.758467 0.519272 0.979820 Si\n0.492268 0.324035 0.553340 H\n0.492268 0.175965 0.053340 H\n0.507732 0.675965 0.446660 H\n0.507732 0.824035 0.946660 H\n0.602944 0.315925 0.667042 H\n0.602944 0.184075 0.167042 H\n0.397056 0.684075 0.332958 H\n0.397056 0.815925 0.832958 H\n0.479748 0.409687 0.625048 H\n0.479748 0.090313 0.125048 H\n0.520252 0.590313 0.374952 H\n0.520252 0.909687 0.874952 H\n0.884551 0.173294 0.271605 H\n0.884551 0.326706 0.771605 H\n0.115449 0.826706 0.728395 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"updated_at": "2021-11-28T01:38:26.109000Z",
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},
{
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},
{
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{
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{
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O\n0.796509 0.367809 0.361188 O\n0.203491 0.867809 0.138812 O\n",
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"elements": [
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],
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"density": 2.853560981172983,
"density_atomic": 0.061149603430894865,
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"updated_at": "2021-11-28T01:34:25.154000Z",
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},
{
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"elements": [
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"formula_full": "Na12 Mg4 P12 H96 O88",
"formula_reduced": "Na3MgP3(H12O11)2",
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"updated_at": "2021-11-28T01:35:35.710000Z",
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},
{
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{
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{
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}