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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12138",
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"results": [
{
"id": "mp-1247705",
"created_at": "2022-09-04T14:41:57.501126Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O92\n1.0\n10.789623 -0.005755 -0.032050\n-0.007864 15.141298 0.017808\n-0.031245 0.012627 10.740419\nSr Ca Mn Al O\n4 28 24 8 92\ndirect\n0.011984 0.121912 0.499204 Sr\n0.493356 0.373394 0.998610 Sr\n0.242787 0.378245 0.251080 Sr\n0.247064 0.120629 0.260224 Sr\n0.017269 0.120125 0.995296 Ca\n0.021613 0.624593 0.495181 Ca\n0.024098 0.624389 0.996928 Ca\n0.514406 0.131119 0.504205 Ca\n0.527070 0.123958 0.977775 Ca\n0.523289 0.624185 0.498983 Ca\n0.515677 0.622155 0.995990 Ca\n0.478330 0.380677 0.512084 Ca\n0.483582 0.871911 0.991402 Ca\n0.480312 0.870827 0.512114 Ca\n0.976972 0.382222 0.003234 Ca\n0.981201 0.375046 0.500505 Ca\n0.979412 0.875814 0.008003 Ca\n0.976373 0.875759 0.502734 Ca\n0.228200 0.374785 0.732878 Ca\n0.226976 0.875964 0.246817 Ca\n0.234004 0.875056 0.750618 Ca\n0.742837 0.382450 0.249836 Ca\n0.728904 0.376013 0.747832 Ca\n0.741866 0.867762 0.246157 Ca\n0.724884 0.874907 0.744511 Ca\n0.273737 0.121562 0.735797 Ca\n0.272415 0.625625 0.251083 Ca\n0.269046 0.623202 0.756787 Ca\n0.767963 0.122258 0.253187 Ca\n0.766111 0.123927 0.755786 Ca\n0.773319 0.623778 0.254390 Ca\n0.772196 0.624511 0.754827 Ca\n0.997822 0.999828 0.249400 Mn\n0.998186 0.998013 0.754289 Mn\n0.003698 0.499919 0.247415 Mn\n0.002824 0.499820 0.750424 Mn\n0.501851 0.503897 0.250648 Mn\n0.498358 0.501337 0.751071 Mn\n0.255022 0.005029 0.000869 Mn\n0.250691 0.501070 0.500617 Mn\n0.750267 0.997498 0.994666 Mn\n0.741486 0.999660 0.501635 Mn\n0.750710 0.502569 0.000989 Mn\n0.751690 0.500439 0.501924 Mn\n0.250586 0.749747 0.003560 Mn\n0.251166 0.751477 0.499507 Mn\n0.756076 0.247229 0.000706 Mn\n0.750020 0.249907 0.503310 Mn\n0.749904 0.749224 0.998761 Mn\n0.750376 0.749497 0.500805 Mn\n0.999048 0.250058 0.744787 Mn\n0.001522 0.748976 0.249847 Mn\n0.001158 0.750536 0.750283 Mn\n0.500255 0.248303 0.742397 Mn\n0.502042 0.749714 0.252650 Mn\n0.499233 0.749867 0.751191 Mn\n0.515887 0.979485 0.231932 Al\n0.497280 0.998325 0.745105 Al\n0.233918 0.994112 0.517117 Al\n0.250562 0.499398 0.001730 Al\n0.254274 0.245447 0.957572 Al\n0.248462 0.247006 0.493146 Al\n0.985191 0.250431 0.269959 Al\n0.522189 0.263487 0.273002 Al\n0.105273 0.265051 0.604811 O\n0.106141 0.770972 0.104638 O\n0.104827 0.772902 0.602861 O\n0.574517 0.241980 0.119657 O\n0.602053 0.268491 0.598768 O\n0.607464 0.773036 0.105557 O\n0.605257 0.767048 0.604544 O\n0.392392 0.227230 0.359488 O\n0.397982 0.232153 0.884328 O\n0.396759 0.727768 0.397420 O\n0.397125 0.732898 0.898560 O\n0.887964 0.235900 0.401141 O\n0.899353 0.233247 0.903393 O\n0.896098 0.731058 0.396260 O\n0.895941 0.727661 0.895366 O\n0.135738 0.242006 0.354843 O\n0.140086 0.228833 0.844802 O\n0.147378 0.730825 0.352481 O\n0.148230 0.732505 0.853346 O\n0.651365 0.229446 0.359566 O\n0.647218 0.231694 0.856535 O\n0.648155 0.727348 0.354366 O\n0.644861 0.729311 0.854153 O\n0.358681 0.261768 0.634430 O\n0.356169 0.772907 0.147818 O\n0.353667 0.769830 0.646930 O\n0.864215 0.269449 0.143149 O\n0.850956 0.270060 0.649834 O\n0.857364 0.767706 0.142970 O\n0.855619 0.772675 0.646054 O\n0.362098 0.490184 0.139723 O\n0.354538 0.482316 0.645951 O\n0.366521 0.997486 0.163779 O\n0.359745 0.984849 0.635347 O\n0.857892 0.482977 0.143180 O\n0.855398 0.479503 0.647354 O\n0.855482 0.978899 0.142765 O\n0.853034 0.977194 0.643043 O\n0.135802 0.006872 0.366690 O\n0.146185 0.026204 0.859945 O\n0.146986 0.519829 0.354111 O\n0.146772 0.511962 0.856690 O\n0.600902 0.034689 0.351877 O\n0.643958 0.015603 0.853166 O\n0.646910 0.521613 0.355773 O\n0.643829 0.519853 0.856368 O\n0.392187 0.020281 0.893445 O\n0.395069 0.521079 0.395895 O\n0.390465 0.512290 0.892986 O\n0.877109 0.018733 0.384079 O\n0.895717 0.017384 0.897389 O\n0.897070 0.517120 0.395043 O\n0.896024 0.518467 0.897297 O\n0.107196 0.487009 0.103940 O\n0.104063 0.479845 0.603630 O\n0.109640 0.984625 0.108847 O\n0.103128 0.979831 0.616899 O\n0.612685 0.483171 0.111725 O\n0.605594 0.484305 0.604173 O\n0.608182 0.981496 0.097789 O\n0.603766 0.981397 0.603789 O\n0.007795 0.373762 0.272220 O\n0.010105 0.374357 0.788259 O\n0.003878 0.873897 0.286030 O\n0.012042 0.875143 0.794919 O\n0.504883 0.379097 0.283541 O\n0.509399 0.374962 0.773802 O\n0.512328 0.872168 0.294294 O\n0.505632 0.874626 0.779788 O\n0.498265 0.123859 0.718355 O\n0.492554 0.627353 0.210437 O\n0.487743 0.625323 0.714092 O\n0.997148 0.129577 0.217333 O\n0.982155 0.123946 0.720379 O\n0.991788 0.625381 0.212148 O\n0.992184 0.625386 0.711385 O\n0.239772 0.145145 0.041921 O\n0.257401 0.118712 0.511728 O\n0.244128 0.627150 0.032520 O\n0.238580 0.625894 0.540701 O\n0.744834 0.123274 0.036718 O\n0.739669 0.124186 0.541582 O\n0.738003 0.625760 0.039366 O\n0.744881 0.625507 0.540717 O\n0.260114 0.374196 0.476932 O\n0.247755 0.356610 0.006665 O\n0.265429 0.878595 0.461761 O\n0.263483 0.881091 0.968193 O\n0.757929 0.375840 0.463348 O\n0.748729 0.374218 0.968825 O\n0.753399 0.875554 0.459877 O\n0.761405 0.873377 0.957919 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.238786357302388,
"density_atomic": 0.0889075144525645,
"volume": 1754.6323385660708,
"volume_molar": 6.773489054418497,
"formula_full": "Sr4 Ca28 Mn24 Al8 O92",
"formula_reduced": "SrCa7Mn6Al2O23",
"formula_anonymous": "AB2C6D7E23",
"energy": -1183.99537107,
"energy_per_atom": -7.589713917115384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1080.75937107,
"band_gap": 0.1736999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0000049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.248000Z",
"spacegroup": 1
},
{
"id": "mp-1247577",
"created_at": "2022-09-04T14:47:13.948618Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O88\n1.0\n10.916344 -0.006803 -0.082971\n-0.008357 15.626199 -0.025841\n-0.080999 -0.018744 10.880479\nSr Ca Ti Mn O\n4 28 4 28 88\ndirect\n0.998883 0.111354 0.503830 Sr\n0.501428 0.387500 0.998631 Sr\n0.242840 0.388077 0.256113 Sr\n0.230982 0.119524 0.250694 Sr\n0.988926 0.114819 0.008861 Ca\n0.017161 0.627431 0.499363 Ca\n0.016453 0.626220 0.994723 Ca\n0.539447 0.127284 0.480984 Ca\n0.549090 0.123963 0.984036 Ca\n0.522176 0.625306 0.499449 Ca\n0.522078 0.624022 0.998733 Ca\n0.495076 0.394566 0.500338 Ca\n0.494835 0.856103 0.003683 Ca\n0.495954 0.855660 0.497115 Ca\n0.966272 0.389005 0.998372 Ca\n0.964461 0.391781 0.502727 Ca\n0.967704 0.865305 0.004414 Ca\n0.969080 0.869848 0.515596 Ca\n0.234637 0.400798 0.746910 Ca\n0.229036 0.860140 0.260097 Ca\n0.226163 0.867923 0.747953 Ca\n0.739856 0.393925 0.250936 Ca\n0.734506 0.389079 0.750649 Ca\n0.733548 0.860151 0.250861 Ca\n0.738913 0.860696 0.749898 Ca\n0.222669 0.108644 0.727703 Ca\n0.271264 0.627335 0.260047 Ca\n0.271169 0.629108 0.756916 Ca\n0.773394 0.114790 0.245780 Ca\n0.782477 0.121776 0.756181 Ca\n0.766942 0.626253 0.253694 Ca\n0.768937 0.624929 0.755720 Ca\n0.987683 0.983380 0.260706 Ti\n0.230809 0.988741 0.013052 Ti\n0.263259 0.232949 0.934834 Ti\n0.980867 0.255987 0.273884 Ti\n0.993052 0.992197 0.756726 Mn\n0.001963 0.504100 0.249555 Mn\n0.000319 0.504121 0.749519 Mn\n0.506831 0.989757 0.232388 Mn\n0.508245 0.983547 0.735858 Mn\n0.499521 0.506924 0.250276 Mn\n0.497663 0.505656 0.750683 Mn\n0.244628 0.992820 0.510577 Mn\n0.249205 0.510675 0.004590 Mn\n0.250176 0.505781 0.504598 Mn\n0.746770 0.994382 0.991458 Mn\n0.739427 0.997493 0.498840 Mn\n0.750943 0.504762 0.001675 Mn\n0.748413 0.505470 0.501603 Mn\n0.269909 0.245291 0.471822 Mn\n0.250024 0.749958 0.005235 Mn\n0.251622 0.749558 0.505906 Mn\n0.757607 0.250569 0.003059 Mn\n0.745858 0.252566 0.506238 Mn\n0.750139 0.746105 0.001091 Mn\n0.750560 0.746982 0.502476 Mn\n0.992019 0.258058 0.757296 Mn\n0.000480 0.744772 0.251864 Mn\n0.002517 0.748057 0.753294 Mn\n0.527592 0.257848 0.257508 Mn\n0.516372 0.253647 0.749187 Mn\n0.499480 0.747003 0.253272 Mn\n0.499665 0.746558 0.754244 Mn\n0.109680 0.776800 0.106637 O\n0.108659 0.773954 0.606580 O\n0.591212 0.250943 0.097766 O\n0.582888 0.258368 0.581721 O\n0.611399 0.763925 0.113295 O\n0.609218 0.765905 0.616443 O\n0.405790 0.208409 0.353644 O\n0.397621 0.182791 0.854347 O\n0.395060 0.728726 0.399499 O\n0.396794 0.728690 0.901989 O\n0.902526 0.243079 0.417695 O\n0.914023 0.241403 0.921970 O\n0.893714 0.729110 0.392667 O\n0.894587 0.729922 0.894161 O\n0.146226 0.249124 0.330195 O\n0.173936 0.251372 0.790964 O\n0.148741 0.733524 0.354450 O\n0.149052 0.733008 0.855496 O\n0.662174 0.218318 0.350100 O\n0.659803 0.226286 0.856756 O\n0.642038 0.728486 0.359122 O\n0.643636 0.725637 0.859367 O\n0.357435 0.774037 0.146000 O\n0.357106 0.771146 0.649921 O\n0.853894 0.273429 0.154624 O\n0.847618 0.277912 0.651527 O\n0.859377 0.768430 0.142956 O\n0.861696 0.769191 0.643463 O\n0.360683 0.490036 0.139500 O\n0.354248 0.495439 0.645976 O\n0.358313 0.015034 0.130212 O\n0.348678 0.991490 0.666688 O\n0.861786 0.483423 0.141368 O\n0.858001 0.482208 0.643079 O\n0.854909 0.977292 0.142589 O\n0.847077 0.977418 0.644228 O\n0.138956 0.003938 0.364497 O\n0.147845 0.020020 0.869992 O\n0.145133 0.520753 0.355682 O\n0.146798 0.519515 0.854871 O\n0.630173 0.028922 0.347909 O\n0.633647 0.027560 0.842076 O\n0.642505 0.522653 0.359563 O\n0.641067 0.517975 0.859593 O\n0.391916 0.518512 0.396103 O\n0.389818 0.517644 0.893692 O\n0.880039 0.009689 0.388241 O\n0.890766 0.013604 0.893859 O\n0.894647 0.519688 0.393109 O\n0.894835 0.518042 0.892572 O\n0.107595 0.478978 0.104541 O\n0.105651 0.480433 0.606075 O\n0.104237 0.974794 0.115750 O\n0.099938 0.982239 0.622267 O\n0.616732 0.490005 0.116589 O\n0.609000 0.488077 0.612049 O\n0.599950 0.988928 0.080692 O\n0.583859 0.990978 0.579343 O\n0.002888 0.380423 0.283210 O\n0.014453 0.379660 0.785835 O\n0.999939 0.868524 0.292241 O\n0.007759 0.869549 0.793744 O\n0.500264 0.379084 0.277425 O\n0.488757 0.378400 0.766920 O\n0.505556 0.870870 0.284129 O\n0.513601 0.870180 0.794424 O\n0.487797 0.626483 0.212967 O\n0.489555 0.627718 0.713991 O\n0.992240 0.130778 0.227793 O\n0.998510 0.135098 0.726310 O\n0.991501 0.625521 0.208892 O\n0.991027 0.625096 0.713201 O\n0.202533 0.150418 0.032459 O\n0.248746 0.122866 0.520219 O\n0.233631 0.633773 0.044362 O\n0.234334 0.629596 0.540660 O\n0.758891 0.123646 0.032700 O\n0.749081 0.123534 0.541034 O\n0.746652 0.624964 0.037198 O\n0.744469 0.626236 0.540337 O\n0.276866 0.367258 0.497966 O\n0.283087 0.334216 0.009691 O\n0.280493 0.878265 0.467654 O\n0.275566 0.882210 0.964704 O\n0.745244 0.379092 0.465829 O\n0.748478 0.376610 0.968532 O\n0.744914 0.872549 0.465610 O\n0.748939 0.870856 0.963332 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.125056069368553,
"density_atomic": 0.08190133328529219,
"volume": 1855.8916430643274,
"volume_molar": 7.352921519632274,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O88",
"formula_reduced": "SrCa7TiMn7O22",
"formula_anonymous": "ABC7D7E22",
"energy": -1188.08221539,
"energy_per_atom": -7.816330364407896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1080.92221539,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 100.0003971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.398000Z",
"spacegroup": 1
},
{
"id": "mp-1247618",
"created_at": "2022-09-04T14:44:55.465265Z",
"structure_string": "Sr8 Ca24 Mn32 O92\n1.0\n10.920863 -0.004560 -0.030250\n-0.006288 15.388943 -0.019918\n-0.029741 -0.014087 10.819789\nSr Ca Mn O\n8 24 32 92\ndirect\n0.011591 0.121459 0.500854 Sr\n0.008841 0.120156 0.994566 Sr\n0.496446 0.381011 0.997245 Sr\n0.487738 0.381290 0.504806 Sr\n0.238465 0.385746 0.252802 Sr\n0.234533 0.378529 0.744505 Sr\n0.244527 0.116956 0.259516 Sr\n0.262361 0.120689 0.741200 Sr\n0.021056 0.626046 0.495555 Ca\n0.021623 0.626672 0.994670 Ca\n0.523995 0.130023 0.508343 Ca\n0.531752 0.121223 0.973200 Ca\n0.523545 0.624974 0.497845 Ca\n0.520392 0.625710 0.994949 Ca\n0.481083 0.869924 0.995580 Ca\n0.480543 0.865312 0.516285 Ca\n0.967275 0.384729 0.997895 Ca\n0.978212 0.377061 0.504963 Ca\n0.977623 0.872994 0.004487 Ca\n0.973111 0.872561 0.505264 Ca\n0.222583 0.871106 0.243211 Ca\n0.227443 0.871775 0.751148 Ca\n0.741958 0.384808 0.247936 Ca\n0.732526 0.378405 0.748590 Ca\n0.738275 0.866316 0.246594 Ca\n0.730206 0.873104 0.746405 Ca\n0.273462 0.627838 0.254585 Ca\n0.272038 0.626316 0.754517 Ca\n0.777779 0.120292 0.254275 Ca\n0.771318 0.123796 0.754536 Ca\n0.770968 0.624721 0.255181 Ca\n0.770184 0.625628 0.753894 Ca\n0.996343 0.993983 0.250709 Mn\n0.995646 0.994820 0.753261 Mn\n0.000634 0.503116 0.248964 Mn\n0.999517 0.502437 0.748580 Mn\n0.511325 0.983385 0.240224 Mn\n0.500631 0.996940 0.748595 Mn\n0.501875 0.506633 0.249060 Mn\n0.501648 0.504526 0.748683 Mn\n0.252146 0.998403 0.000864 Mn\n0.239239 0.990189 0.507331 Mn\n0.249127 0.504611 0.001959 Mn\n0.249423 0.504739 0.501002 Mn\n0.750369 0.996897 0.996721 Mn\n0.745234 0.998240 0.500008 Mn\n0.749945 0.505185 0.001308 Mn\n0.752603 0.502251 0.501158 Mn\n0.258337 0.246068 0.974180 Mn\n0.250411 0.250638 0.496001 Mn\n0.250044 0.750364 0.001046 Mn\n0.249999 0.749748 0.499799 Mn\n0.750045 0.249239 0.999680 Mn\n0.751932 0.249231 0.505607 Mn\n0.749767 0.749732 0.999563 Mn\n0.750262 0.748940 0.500044 Mn\n0.991328 0.253109 0.260467 Mn\n0.995046 0.252065 0.748865 Mn\n0.999703 0.748126 0.249147 Mn\n0.999699 0.749393 0.749388 Mn\n0.521913 0.257112 0.262018 Mn\n0.504872 0.249739 0.745041 Mn\n0.500139 0.749092 0.251573 Mn\n0.500712 0.748921 0.751636 Mn\n0.103766 0.263676 0.605467 O\n0.104800 0.770739 0.104733 O\n0.105432 0.772828 0.603224 O\n0.595085 0.250020 0.106476 O\n0.603692 0.262088 0.603223 O\n0.606988 0.773969 0.107417 O\n0.607846 0.766690 0.606438 O\n0.396345 0.223017 0.366218 O\n0.406704 0.234182 0.896280 O\n0.396606 0.727253 0.397431 O\n0.396456 0.730904 0.896885 O\n0.886785 0.234807 0.400827 O\n0.889286 0.237522 0.895559 O\n0.894964 0.730020 0.395694 O\n0.894723 0.729096 0.895285 O\n0.145857 0.242995 0.345919 O\n0.133153 0.235946 0.859998 O\n0.145645 0.730646 0.352100 O\n0.146052 0.730834 0.852971 O\n0.649979 0.220342 0.358366 O\n0.646150 0.229609 0.854505 O\n0.646975 0.728403 0.354241 O\n0.644860 0.728762 0.855976 O\n0.358332 0.260839 0.638556 O\n0.357066 0.772574 0.147328 O\n0.355121 0.770366 0.646979 O\n0.863011 0.272834 0.139615 O\n0.851275 0.271431 0.645680 O\n0.856713 0.768894 0.143435 O\n0.855756 0.771631 0.644542 O\n0.359830 0.492054 0.141332 O\n0.358047 0.490150 0.642482 O\n0.358587 0.989629 0.160949 O\n0.357689 0.975943 0.640299 O\n0.857264 0.482798 0.143074 O\n0.855751 0.480169 0.644613 O\n0.853209 0.979234 0.145362 O\n0.852851 0.977652 0.642847 O\n0.137238 0.004762 0.361175 O\n0.143426 0.014317 0.861921 O\n0.145031 0.522909 0.352954 O\n0.144555 0.519800 0.854596 O\n0.620970 0.030602 0.355121 O\n0.646846 0.018599 0.851321 O\n0.644716 0.519749 0.356666 O\n0.643203 0.521463 0.858016 O\n0.396782 0.016585 0.896446 O\n0.392855 0.522755 0.391719 O\n0.392682 0.517689 0.892570 O\n0.881789 0.016469 0.387840 O\n0.888939 0.011242 0.892589 O\n0.895231 0.519518 0.395218 O\n0.894113 0.519792 0.896856 O\n0.102313 0.482815 0.103118 O\n0.102370 0.483396 0.603182 O\n0.107482 0.979320 0.111092 O\n0.101417 0.978062 0.613916 O\n0.613310 0.487913 0.111413 O\n0.611888 0.488815 0.608949 O\n0.603496 0.985073 0.095544 O\n0.599615 0.980648 0.599040 O\n0.005972 0.377990 0.282536 O\n0.002346 0.378001 0.786056 O\n0.002716 0.871810 0.288865 O\n0.008628 0.872139 0.790950 O\n0.500576 0.378650 0.267880 O\n0.509271 0.376131 0.771151 O\n0.511379 0.871925 0.301537 O\n0.513150 0.873498 0.785044 O\n0.495719 0.122700 0.718961 O\n0.492546 0.629633 0.209754 O\n0.490603 0.627175 0.713277 O\n0.999789 0.126657 0.223988 O\n0.988770 0.123416 0.726163 O\n0.987970 0.625726 0.209881 O\n0.987812 0.626081 0.710551 O\n0.248093 0.133562 0.037201 O\n0.260454 0.115304 0.507830 O\n0.238496 0.627321 0.038138 O\n0.236902 0.628071 0.539716 O\n0.748223 0.123203 0.036395 O\n0.744385 0.123183 0.541206 O\n0.739704 0.627295 0.040017 O\n0.743456 0.626152 0.538680 O\n0.258219 0.378110 0.475743 O\n0.255038 0.364509 0.002275 O\n0.268889 0.873642 0.456914 O\n0.263859 0.875439 0.967297 O\n0.751238 0.375752 0.463241 O\n0.746314 0.376386 0.967917 O\n0.754721 0.874471 0.459889 O\n0.757692 0.873027 0.961357 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.46812816707555,
"density_atomic": 0.08579148211560933,
"volume": 1818.3623379973824,
"volume_molar": 7.019508943655726,
"formula_full": "Sr8 Ca24 Mn32 O92",
"formula_reduced": "Sr2Ca6Mn8O23",
"formula_anonymous": "A2B6C8D23",
"energy": -1197.87381413,
"energy_per_atom": -7.6786782957051285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1081.29381413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 104.0003109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.714000Z",
"spacegroup": 1
},
{
"id": "mp-1213390",
"created_at": "2022-09-04T14:48:01.308433Z",
"structure_string": "Li12 Nd8 N36 O120\n1.0\n13.294269 0.000000 0.000000\n0.000000 13.294269 0.000000\n0.000000 -0.000000 13.294269\nLi Nd N O\n12 8 36 120\ndirect\n0.201220 0.549061 0.472278 Li\n0.298780 0.450939 0.972278 Li\n0.798780 0.049061 0.027722 Li\n0.472278 0.201220 0.549061 Li\n0.701220 0.950939 0.527722 Li\n0.972278 0.298780 0.450939 Li\n0.027722 0.798780 0.049061 Li\n0.527722 0.701220 0.950939 Li\n0.549061 0.472278 0.201220 Li\n0.049061 0.027722 0.798780 Li\n0.950939 0.527722 0.701220 Li\n0.450939 0.972278 0.298780 Li\n0.215789 0.215789 0.215789 Nd\n0.284211 0.784211 0.715789 Nd\n0.784211 0.715789 0.284211 Nd\n0.715789 0.284211 0.784211 Nd\n0.528534 0.528534 0.528534 Nd\n0.971466 0.471466 0.028534 Nd\n0.471466 0.028534 0.971466 Nd\n0.028534 0.971466 0.471466 Nd\n0.104192 0.172285 0.542455 N\n0.395808 0.827715 0.042455 N\n0.895808 0.672285 0.957545 N\n0.542455 0.104192 0.172285 N\n0.604192 0.327715 0.457545 N\n0.042455 0.395808 0.827715 N\n0.957545 0.895808 0.672285 N\n0.457545 0.604192 0.327715 N\n0.172285 0.542455 0.104192 N\n0.672285 0.957545 0.895808 N\n0.327715 0.457545 0.604192 N\n0.827715 0.042455 0.395808 N\n0.009907 0.259357 0.123696 N\n0.490093 0.740643 0.623696 N\n0.990093 0.759357 0.376304 N\n0.123696 0.009907 0.259357 N\n0.509907 0.240643 0.876304 N\n0.623696 0.490093 0.740643 N\n0.376304 0.990093 0.759357 N\n0.876304 0.509907 0.240643 N\n0.259357 0.123696 0.009907 N\n0.759357 0.376304 0.990093 N\n0.240643 0.876304 0.509907 N\n0.740643 0.623696 0.490093 N\n0.137034 0.379585 0.356121 N\n0.362966 0.620415 0.856121 N\n0.862966 0.879585 0.143879 N\n0.356121 0.137034 0.379585 N\n0.637034 0.120415 0.643879 N\n0.856121 0.362966 0.620415 N\n0.143879 0.862966 0.879585 N\n0.643879 0.637034 0.120415 N\n0.379585 0.356121 0.137034 N\n0.879585 0.143879 0.862966 N\n0.120415 0.643879 0.637034 N\n0.620415 0.856121 0.362966 N\n0.091466 0.554119 0.154491 O\n0.408534 0.445881 0.654491 O\n0.908534 0.054119 0.345509 O\n0.154491 0.091466 0.554119 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O\n0.723687 0.576836 0.570004 O\n0.223687 0.923164 0.429996 O\n0.026595 0.178857 0.169554 O\n0.473405 0.821143 0.669554 O\n0.973405 0.678857 0.330446 O\n0.169554 0.026595 0.178857 O\n0.526595 0.321143 0.830446 O\n0.669554 0.473405 0.821143 O\n0.330446 0.973405 0.678857 O\n0.830446 0.526595 0.321143 O\n0.178857 0.169554 0.026595 O\n0.678857 0.330446 0.973405 O\n0.321143 0.830446 0.526595 O\n0.821143 0.669554 0.473405 O\n0.215202 0.392933 0.303755 O\n0.284798 0.607067 0.803755 O\n0.784798 0.892933 0.196245 O\n0.303755 0.215202 0.392933 O\n0.715202 0.107067 0.696245 O\n0.803755 0.284798 0.607067 O\n0.196245 0.784798 0.892933 O\n0.696245 0.715202 0.107067 O\n0.392933 0.303755 0.215202 O\n0.892933 0.196245 0.784798 O\n0.107067 0.696245 0.715202 O\n0.607067 0.803755 0.284798 O\n0.078687 0.328353 0.124677 O\n0.421313 0.671647 0.624677 O\n0.921313 0.828353 0.375323 O\n0.124677 0.078687 0.328353 O\n0.578687 0.171647 0.875323 O\n0.624677 0.421313 0.671647 O\n0.375323 0.921313 0.828353 O\n0.875323 0.578687 0.171647 O\n0.328353 0.124677 0.078687 O\n0.828353 0.375323 0.921313 O\n0.171647 0.875323 0.578687 O\n0.671647 0.624677 0.421313 O\n0.105250 0.442662 0.418025 O\n0.394750 0.557338 0.918025 O\n0.894750 0.942662 0.081975 O\n0.418025 0.105250 0.442662 O\n0.605250 0.057338 0.581975 O\n0.918025 0.394750 0.557338 O\n0.081975 0.894750 0.942662 O\n0.581975 0.605250 0.057338 O\n0.442662 0.418025 0.105250 O\n0.942662 0.081975 0.894750 O\n0.057338 0.581975 0.605250 O\n0.557338 0.918025 0.394750 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Li",
"Nd",
"N",
"O"
],
"chemical_system": "Li-N-Nd-O",
"density": 2.5876322552584674,
"density_atomic": 0.07490646139057391,
"volume": 2349.597040531773,
"volume_molar": 8.039547788273728,
"formula_full": "Li12 Nd8 N36 O120",
"formula_reduced": "Li3Nd2(N3O10)3",
"formula_anonymous": "A2B3C9D30",
"energy": -1164.73062617,
"energy_per_atom": -6.617787648693182,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1082.29062617,
"band_gap": 0.7861999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9999974,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.868000Z",
"spacegroup": 198
},
{
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{
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{
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{
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0.261550 0.149694 H\n0.738450 0.178246 0.483028 H\n0.821754 0.560203 0.816361 H\n0.578756 0.857796 0.460174 H\n0.142204 0.720960 0.793508 H\n0.279040 0.421244 0.126841 H\n0.421242 0.279041 0.206492 H\n0.720959 0.142201 0.539826 H\n0.857799 0.578758 0.873159 H\n0.577710 0.697836 0.480423 H\n0.302164 0.879875 0.813757 H\n0.120125 0.422290 0.147090 H\n0.422292 0.120128 0.186244 H\n0.879872 0.302164 0.519578 H\n0.697836 0.577708 0.852911 H\n0.262693 0.531982 0.528045 H\n0.468018 0.730711 0.861379 H\n0.269289 0.737307 0.194712 H\n0.737303 0.269286 0.138621 H\n0.730714 0.468017 0.471955 H\n0.531983 0.262697 0.805288 H\n0.178530 0.640336 0.514857 H\n0.359664 0.538194 0.848191 H\n0.461806 0.821470 0.181524 H\n0.821471 0.461804 0.151808 H\n0.538196 0.359666 0.485142 H\n0.640334 0.178529 0.818475 H\n0.348174 0.721771 0.545497 H\n0.278229 0.626403 0.878831 H\n0.373597 0.651826 0.212164 H\n0.651825 0.373595 0.121169 H\n0.626405 0.278230 0.454503 H\n0.721770 0.348175 0.787836 H\n0.322522 0.454002 0.329779 H\n0.545998 0.868520 0.663113 H\n0.131480 0.677478 0.996446 H\n0.677480 0.131478 0.336887 H\n0.868522 0.546002 0.670221 H\n0.453998 0.322520 0.003554 H\n0.159097 0.461852 0.316434 H\n0.538148 0.697245 0.649768 H\n0.302755 0.840903 0.983101 H\n0.840904 0.302754 0.350231 H\n0.697246 0.538150 0.683565 H\n0.461850 0.159096 0.016898 H\n0.192354 0.428315 0.370926 H\n0.571685 0.764040 0.704260 H\n0.235960 0.807646 0.037593 H\n0.807645 0.235960 0.295739 H\n0.764040 0.571685 0.629073 H\n0.428315 0.192355 0.962407 H\n0.440586 0.713195 0.291269 H\n0.286805 0.727391 0.624603 H\n0.272609 0.559414 0.957936 H\n0.559416 0.272610 0.375398 H\n0.727390 0.286807 0.708732 H\n0.713193 0.440584 0.042065 H\n0.411922 0.852785 0.316621 H\n0.147215 0.559136 0.649955 H\n0.440864 0.588078 0.983288 H\n0.588080 0.440863 0.350046 H\n0.559137 0.147216 0.683380 H\n0.852784 0.411920 0.016713 H\n0.260672 0.697733 0.290006 H\n0.302267 0.562939 0.623340 H\n0.437061 0.739328 0.956673 H\n0.739332 0.437063 0.376660 H\n0.562937 0.302268 0.709994 H\n0.697732 0.260668 0.043327 H\n0.956725 0.910474 0.470081 H\n0.089526 0.046251 0.803415 H\n0.953749 0.043275 0.136748 H\n0.043278 0.953751 0.196587 H\n0.046249 0.089527 0.529921 H\n0.910473 0.956722 0.863254 H\n0.910097 0.727874 0.454120 H\n0.272126 0.182223 0.787454 H\n0.817777 0.089903 0.120787 H\n0.089909 0.817781 0.212547 H\n0.182219 0.272128 0.545881 H\n0.727872 0.910091 0.879214 H\n0.851617 0.832113 0.421632 H\n0.167887 0.019504 0.754966 H\n0.980496 0.148383 0.088299 H\n0.148393 0.980503 0.245035 H\n0.019497 0.167890 0.578369 H\n0.832110 0.851607 0.911702 H\n0.018925 0.036410 0.383052 H\n0.963590 0.982515 0.716386 H\n0.017485 0.981075 0.049719 H\n0.981080 0.017494 0.283616 H\n0.982506 0.963585 0.616950 H\n0.036415 0.018920 0.950283 H\n0.195618 0.059262 0.369128 H\n0.940738 0.136356 0.702462 H\n0.863644 0.804382 0.035795 H\n0.804387 0.863648 0.297539 H\n0.136352 0.940739 0.630873 H\n0.059261 0.195613 0.964206 H\n0.174928 0.136271 0.418423 H\n0.863729 0.038656 0.751757 H\n0.961344 0.825072 0.085090 H\n0.825077 0.961342 0.248244 H\n0.038658 0.863734 0.581578 H\n0.136266 0.174923 0.914911 H\n0.530961 0.771926 0.485070 C\n0.228074 0.759035 0.818404 C\n0.240965 0.469039 0.151737 C\n0.469039 0.240967 0.181596 C\n0.759033 0.228071 0.514930 C\n0.771929 0.530961 0.848263 C\n0.285219 0.645136 0.519483 C\n0.354864 0.640083 0.852817 C\n0.359917 0.714781 0.186150 C\n0.714781 0.359918 0.147183 C\n0.640082 0.354863 0.480517 C\n0.645137 0.285219 0.813850 C\n0.243233 0.488477 0.341300 C\n0.511523 0.754756 0.674634 C\n0.245244 0.756767 0.007967 C\n0.756767 0.245243 0.325366 C\n0.754757 0.511525 0.658700 C\n0.488475 0.243233 0.992033 C\n0.361370 0.734261 0.309421 C\n0.265739 0.627109 0.642755 C\n0.372891 0.638630 0.976088 C\n0.638631 0.372891 0.357245 C\n0.627109 0.265741 0.690579 C\n0.734259 0.361369 0.023912 C\n0.939609 0.838847 0.442425 C\n0.161153 0.100762 0.775759 C\n0.899238 0.060391 0.109092 C\n0.060398 0.899243 0.224242 C\n0.100757 0.161155 0.557576 C\n0.838845 0.939602 0.890909 C\n0.120809 0.043748 0.395810 C\n0.956252 0.077061 0.729144 C\n0.922939 0.879191 0.062477 C\n0.879197 0.922944 0.270858 C\n0.077056 0.956253 0.604192 C\n0.043747 0.120803 0.937525 C\n0.371068 0.687209 0.480547 N\n0.312791 0.683859 0.813881 N\n0.316141 0.628932 0.147214 N\n0.628932 0.316144 0.186119 N\n0.683856 0.312788 0.519453 N\n0.687212 0.371068 0.852786 N\n0.323115 0.647426 0.348255 N\n0.352574 0.675689 0.681589 N\n0.324311 0.676885 0.014922 N\n0.676884 0.324309 0.318411 N\n0.675691 0.352575 0.651745 N\n0.647425 0.323116 0.985078 N\n0.080864 0.901124 0.417853 N\n0.098876 0.179740 0.751187 N\n0.820260 0.919136 0.084520 N\n0.919144 0.820265 0.248816 N\n0.179735 0.098879 0.582150 N\n0.901121 0.080856 0.915483 N\n0.312198 0.433350 0.443009 Cl\n0.566650 0.878847 0.776343 Cl\n0.121153 0.687802 0.109676 Cl\n0.687799 0.121153 0.223656 Cl\n0.878847 0.566646 0.556990 Cl\n0.433354 0.312201 0.890323 Cl\n0.099941 0.559933 0.436143 Cl\n0.440067 0.540007 0.769477 Cl\n0.459993 0.900059 0.102810 Cl\n0.900059 0.459991 0.230524 Cl\n0.540009 0.440068 0.563858 Cl\n0.559932 0.099941 0.897191 Cl\n0.584380 0.725351 0.383113 Cl\n0.274649 0.859029 0.716447 Cl\n0.140971 0.415620 0.049780 Cl\n0.415621 0.140964 0.283554 Cl\n0.859036 0.274657 0.616888 Cl\n0.725343 0.584379 0.950221 Cl\n0.430359 0.911210 0.395509 Cl\n0.088790 0.519149 0.728843 Cl\n0.480851 0.569641 0.062176 Cl\n0.569632 0.480845 0.271160 Cl\n0.519155 0.088788 0.604494 Cl\n0.911212 0.430368 0.937827 Cl\n0.276427 0.999985 0.500002 Cl\n0.000015 0.276442 0.833336 Cl\n0.723558 0.723573 0.166669 Cl\n0.000007 0.718091 0.333340 Cl\n0.281909 0.281915 0.666674 Cl\n0.718085 0.999993 0.000007 Cl\n",
"nsites": 216,
"nelements": 5,
"elements": [
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N",
"density": 1.1381889167842298,
"density_atomic": 0.07407196748229888,
"volume": 2916.0829304502804,
"volume_molar": 8.130121238428185,
"formula_full": "B12 H120 C36 N18 Cl30",
"formula_reduced": "B2H20C6N3Cl5",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1109.85747096,
"energy_per_atom": -5.138229032222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1084.93947096,
"band_gap": 0.4334,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0119228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.711000Z",
"spacegroup": 152
}
]
}