HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12119",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12117",
"results": [
{
"id": "mp-1244977",
"created_at": "2022-09-04T14:47:56.368949Z",
"structure_string": "Ta50 N50\n1.0\n11.202568 -0.237115 0.030871\n-0.240937 11.054034 0.655467\n0.029031 0.652278 10.957729\nTa N\n50 50\ndirect\n0.698669 0.628360 0.100804 Ta\n0.237999 0.868566 0.124124 Ta\n0.452571 0.595821 0.206316 Ta\n0.977666 0.881932 0.212085 Ta\n0.139485 0.793915 0.896059 Ta\n0.985485 0.586021 0.078604 Ta\n0.266672 0.064831 0.404095 Ta\n0.272112 0.158036 0.112534 Ta\n0.808655 0.068615 0.891603 Ta\n0.896430 0.971083 0.437101 Ta\n0.091262 0.069681 0.956632 Ta\n0.093423 0.789349 0.462808 Ta\n0.958056 0.783797 0.698596 Ta\n0.458209 0.496388 0.751802 Ta\n0.669286 0.363094 0.724583 Ta\n0.274706 0.338253 0.284437 Ta\n0.810696 0.430157 0.233831 Ta\n0.609727 0.870386 0.987767 Ta\n0.461681 0.165154 0.557604 Ta\n0.077499 0.344520 0.101975 Ta\n0.640002 0.995086 0.417512 Ta\n0.248257 0.564639 0.040445 Ta\n0.504058 0.943240 0.708909 Ta\n0.369727 0.720053 0.832523 Ta\n0.243147 0.875771 0.651840 Ta\n0.843732 0.340904 0.984860 Ta\n0.056049 0.166375 0.309473 Ta\n0.205233 0.643495 0.292954 Ta\n0.133949 0.283677 0.543184 Ta\n0.486105 0.020610 0.188283 Ta\n0.031684 0.435913 0.346391 Ta\n0.799218 0.613209 0.838142 Ta\n0.751945 0.939083 0.664453 Ta\n0.645315 0.748825 0.322953 Ta\n0.542193 0.252218 0.296963 Ta\n0.397157 0.419206 0.494269 Ta\n0.621447 0.211768 0.007499 Ta\n0.893216 0.669043 0.324785 Ta\n0.894500 0.829030 0.966330 Ta\n0.600930 0.705941 0.657634 Ta\n0.366985 0.248163 0.787665 Ta\n0.940325 0.306127 0.716257 Ta\n0.805177 0.166160 0.228203 Ta\n0.443118 0.396084 0.033992 Ta\n0.045047 0.541258 0.790635 Ta\n0.414903 0.749410 0.467166 Ta\n0.851490 0.244333 0.475155 Ta\n0.173502 0.552754 0.555422 Ta\n0.029686 0.043305 0.671642 Ta\n0.328110 0.993236 0.887359 Ta\n0.101245 0.687636 0.644448 N\n0.791029 0.334206 0.605790 N\n0.886021 0.446760 0.811840 N\n0.268912 0.354061 0.086785 N\n0.592718 0.033564 0.029491 N\n0.974912 0.153429 0.822943 N\n0.138183 0.820373 0.279066 N\n0.133762 0.504193 0.196548 N\n0.371781 0.538333 0.902436 N\n0.092772 0.097182 0.492308 N\n0.646557 0.536767 0.754960 N\n0.463218 0.210481 0.124800 N\n0.736506 0.239919 0.850425 N\n0.301150 0.005546 0.240146 N\n0.448621 0.104662 0.766288 N\n0.040596 0.605250 0.418050 N\n0.510237 0.330862 0.880691 N\n0.415463 0.783064 0.650020 N\n0.089577 0.412600 0.669919 N\n0.373710 0.224856 0.398431 N\n0.459495 0.419277 0.306318 N\n0.730813 0.587582 0.287771 N\n0.066173 0.892914 0.037277 N\n0.813991 0.506308 0.035726 N\n0.173662 0.984143 0.788323 N\n0.344356 0.541399 0.613374 N\n0.098488 0.487219 0.960096 N\n0.666275 0.981299 0.812472 N\n0.073843 0.152968 0.111930 N\n0.255593 0.170091 0.913939 N\n0.606355 0.053230 0.575078 N\n0.570629 0.752488 0.149163 N\n0.980409 0.688333 0.888510 N\n0.321739 0.709067 0.136483 N\n0.354428 0.013983 0.572044 N\n0.898260 0.931944 0.790758 N\n0.776061 0.749309 0.687235 N\n0.461276 0.853905 0.894204 N\n0.583705 0.677715 0.488900 N\n0.523239 0.350401 0.620674 N\n0.792349 0.854708 0.343096 N\n0.643887 0.093980 0.249586 N\n0.566143 0.509064 0.090446 N\n0.809670 0.155883 0.050556 N\n0.303348 0.271498 0.614369 N\n0.724365 0.296751 0.346247 N\n0.862642 0.083915 0.578825 N\n0.368958 0.609505 0.375018 N\n0.725353 0.740425 0.938823 N\n0.506672 0.883039 0.350761 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ta",
"N"
],
"chemical_system": "N-Ta",
"density": 11.97668336352138,
"density_atomic": 0.07399187346919571,
"volume": 1351.4997703312918,
"volume_molar": 8.13892185404271,
"formula_full": "Ta50 N50",
"formula_reduced": "TaN",
"formula_anonymous": "AB",
"energy": -1094.53204637,
"energy_per_atom": -10.9453204637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.48204637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.343000Z",
"spacegroup": 1
},
{
"id": "mp-1245149",
"created_at": "2022-09-04T14:47:08.850324Z",
"structure_string": "Ta50 N50\n1.0\n10.585099 0.510243 -0.011760\n0.506328 10.714565 -0.147766\n-0.014725 -0.142631 11.288156\nTa N\n50 50\ndirect\n0.697562 0.742745 0.121596 Ta\n0.352317 0.763541 0.202948 Ta\n0.460828 0.430098 0.357924 Ta\n0.931862 0.847469 0.041582 Ta\n0.203600 0.813555 0.947146 Ta\n0.064337 0.582476 0.101791 Ta\n0.330223 0.958504 0.470428 Ta\n0.269911 0.049692 0.234724 Ta\n0.695446 0.156612 0.686365 Ta\n0.772781 0.985067 0.262336 Ta\n0.030648 0.085924 0.878535 Ta\n0.065656 0.925546 0.372317 Ta\n0.861288 0.631138 0.625726 Ta\n0.342051 0.619078 0.748134 Ta\n0.807971 0.337780 0.902556 Ta\n0.256678 0.252242 0.384421 Ta\n0.711122 0.488324 0.305274 Ta\n0.702755 0.881959 0.874386 Ta\n0.400440 0.178854 0.625004 Ta\n0.122553 0.339097 0.839143 Ta\n0.526698 0.109784 0.380130 Ta\n0.257803 0.298757 0.081818 Ta\n0.515261 0.825733 0.688124 Ta\n0.480675 0.756775 0.949599 Ta\n0.233258 0.881839 0.689127 Ta\n0.966464 0.342861 0.152842 Ta\n0.001091 0.072932 0.164907 Ta\n0.208574 0.564517 0.324607 Ta\n0.269962 0.434925 0.579772 Ta\n0.529338 0.973818 0.106573 Ta\n0.972959 0.442766 0.433919 Ta\n0.851623 0.604040 0.939630 Ta\n0.706959 0.944881 0.514398 Ta\n0.569957 0.824987 0.337945 Ta\n0.539458 0.246566 0.152375 Ta\n0.568706 0.427992 0.605039 Ta\n0.567845 0.167995 0.898187 Ta\n0.869583 0.740286 0.345824 Ta\n0.904261 0.912303 0.691213 Ta\n0.633717 0.575872 0.798574 Ta\n0.412187 0.378305 0.823455 Ta\n0.895268 0.353454 0.655811 Ta\n0.785613 0.092908 0.014283 Ta\n0.580409 0.457026 0.014865 Ta\n0.078006 0.607103 0.779937 Ta\n0.399043 0.670432 0.506409 Ta\n0.798965 0.214296 0.418278 Ta\n0.110814 0.714002 0.550945 Ta\n0.070107 0.103078 0.580348 Ta\n0.331797 0.056023 0.937881 Ta\n0.824005 0.774312 0.523809 N\n0.730046 0.299321 0.579576 N\n0.952645 0.453069 0.818565 N\n0.091167 0.946364 0.047333 N\n0.884179 0.957905 0.878634 N\n0.025030 0.211488 0.735690 N\n0.069987 0.715868 0.374002 N\n0.156697 0.421370 0.437456 N\n0.455416 0.558940 0.897458 N\n0.173212 0.085402 0.411572 N\n0.781640 0.698414 0.781575 N\n0.388328 0.181997 0.811998 N\n0.854713 0.451513 0.049639 N\n0.674969 0.271189 0.025475 N\n0.429530 0.345071 0.013292 N\n0.623368 0.495053 0.450034 N\n0.861902 0.350271 0.313345 N\n0.365322 0.801738 0.807823 N\n0.231123 0.466877 0.771667 N\n0.418159 0.312466 0.494828 N\n0.133301 0.211902 0.201128 N\n0.694097 0.674376 0.291832 N\n0.217025 0.657630 0.152341 N\n0.887211 0.680137 0.118543 N\n0.191449 0.969893 0.849100 N\n0.521264 0.635090 0.649289 N\n0.121172 0.423981 0.013603 N\n0.520086 0.974201 0.910227 N\n0.249450 0.880399 0.311608 N\n0.180283 0.191673 0.947237 N\n0.568696 0.094020 0.555960 N\n0.349543 0.886383 0.054517 N\n0.031141 0.706012 0.932310 N\n0.038697 0.490779 0.249187 N\n0.257724 0.059402 0.628880 N\n0.852951 0.065009 0.586380 N\n0.693506 0.931978 0.701749 N\n0.384754 0.128428 0.109654 N\n0.519962 0.841646 0.506992 N\n0.568942 0.451976 0.192752 N\n0.952406 0.884533 0.226332 N\n0.733330 0.922458 0.077104 N\n0.317929 0.371299 0.248350 N\n0.941362 0.203886 0.013326 N\n0.616708 0.352570 0.806167 N\n0.616352 0.259333 0.328241 N\n0.922594 0.085957 0.338210 N\n0.398901 0.622563 0.326612 N\n0.653172 0.635121 0.978821 N\n0.059612 0.906694 0.566598 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ta",
"N"
],
"chemical_system": "N-Ta",
"density": 12.674368079357846,
"density_atomic": 0.0783021651959351,
"volume": 1277.1038929737194,
"volume_molar": 7.690899408631714,
"formula_full": "Ta50 N50",
"formula_reduced": "TaN",
"formula_anonymous": "AB",
"energy": -1094.82374985,
"energy_per_atom": -10.9482374985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.77374985,
"band_gap": 0.0365000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.126000Z",
"spacegroup": 1
},
{
"id": "mp-1076190",
"created_at": "2022-09-04T14:43:23.692586Z",
"structure_string": "Sr16 Ca16 Mn20 Fe12 O80\n1.0\n-0.000449 -0.008214 11.037602\n11.167389 -0.001170 -0.000316\n-5.585171 15.811689 -5.529971\nSr Ca Mn Fe O\n16 16 20 12 80\ndirect\n0.308011 0.559691 0.611032 Sr\n0.807011 0.057438 0.608677 Sr\n0.810177 0.559319 0.610578 Sr\n0.195128 0.438714 0.386200 Sr\n0.199190 0.443042 0.893499 Sr\n0.696942 0.439723 0.386772 Sr\n0.697859 0.938190 0.387013 Sr\n0.699822 0.940491 0.892474 Sr\n0.060861 0.300030 0.610376 Sr\n0.059125 0.801633 0.610273 Sr\n0.558258 0.300963 0.610328 Sr\n0.556852 0.801104 0.608875 Sr\n0.445887 0.197991 0.387262 Sr\n0.449988 0.199891 0.890746 Sr\n0.948447 0.196971 0.386323 Sr\n0.948157 0.200278 0.891731 Sr\n0.305205 0.062932 0.105912 Ca\n0.306158 0.059842 0.604378 Ca\n0.307275 0.564842 0.108708 Ca\n0.804786 0.062965 0.105348 Ca\n0.806891 0.563082 0.107399 Ca\n0.199541 0.936882 0.392014 Ca\n0.202701 0.937604 0.897160 Ca\n0.702312 0.441449 0.897540 Ca\n0.055433 0.293419 0.106760 Ca\n0.056172 0.792926 0.106391 Ca\n0.554867 0.293001 0.105301 Ca\n0.554971 0.792579 0.105002 Ca\n0.448457 0.704792 0.392662 Ca\n0.450994 0.707012 0.896635 Ca\n0.948654 0.704740 0.390963 Ca\n0.951258 0.707458 0.897592 Ca\n0.005065 0.999437 0.498975 Mn\n0.002358 0.499401 0.497417 Mn\n0.256785 0.251417 0.003689 Mn\n0.252250 0.248256 0.498022 Mn\n0.107072 0.089998 0.244905 Mn\n0.117495 0.095188 0.754600 Mn\n0.109014 0.600806 0.247502 Mn\n0.114019 0.603983 0.755576 Mn\n0.607656 0.092853 0.245306 Mn\n0.609163 0.100231 0.749834 Mn\n0.607662 0.596427 0.246546 Mn\n0.612416 0.597785 0.754633 Mn\n0.358424 0.405894 0.246224 Mn\n0.365997 0.404593 0.754765 Mn\n0.355399 0.897203 0.247183 Mn\n0.360170 0.901531 0.751269 Mn\n0.857451 0.405483 0.244862 Mn\n0.861205 0.408111 0.754959 Mn\n0.859826 0.895620 0.244098 Mn\n0.866360 0.899577 0.751616 Mn\n0.008107 0.001501 0.003645 Fe\n0.006355 0.501991 0.003620 Fe\n0.506036 0.001341 0.003428 Fe\n0.501591 0.999099 0.497901 Fe\n0.506653 0.501664 0.002905 Fe\n0.501333 0.498373 0.496471 Fe\n0.256484 0.752131 0.002805 Fe\n0.251160 0.749379 0.497254 Fe\n0.756982 0.253509 0.004676 Fe\n0.753888 0.249776 0.498659 Fe\n0.756336 0.749921 0.002086 Fe\n0.753041 0.747661 0.496556 Fe\n0.127681 0.117378 0.491371 O\n0.130021 0.122194 0.993200 O\n0.118885 0.622288 0.489394 O\n0.123343 0.625134 0.993198 O\n0.624411 0.122753 0.493399 O\n0.625573 0.124362 0.995949 O\n0.621662 0.622825 0.490562 O\n0.624740 0.620802 0.990091 O\n0.138170 0.379771 0.015498 O\n0.131209 0.376756 0.505580 O\n0.135899 0.880445 0.011846 O\n0.130833 0.879633 0.503560 O\n0.637084 0.383329 0.015210 O\n0.631030 0.377258 0.504723 O\n0.633875 0.878179 0.012934 O\n0.627574 0.873504 0.501338 O\n0.370026 0.119315 0.491921 O\n0.372021 0.119750 0.992886 O\n0.374071 0.622144 0.491015 O\n0.378234 0.623534 0.993538 O\n0.878070 0.120553 0.494818 O\n0.877479 0.120971 0.994606 O\n0.876303 0.620965 0.491664 O\n0.874377 0.618480 0.989804 O\n0.384449 0.382139 0.014549 O\n0.378619 0.375996 0.504684 O\n0.385388 0.884348 0.013244 O\n0.377135 0.881822 0.505446 O\n0.884934 0.384905 0.013327 O\n0.881231 0.378689 0.503549 O\n0.887930 0.881562 0.013822 O\n0.882389 0.876820 0.502281 O\n0.086406 0.094052 0.134136 O\n0.084900 0.080396 0.639923 O\n0.078424 0.596889 0.134377 O\n0.073242 0.585267 0.640344 O\n0.580087 0.095987 0.134963 O\n0.574373 0.081682 0.633884 O\n0.576435 0.596605 0.134555 O\n0.573248 0.580544 0.637823 O\n0.436409 0.413835 0.363262 O\n0.445784 0.413078 0.868976 O\n0.435701 0.912172 0.363070 O\n0.444154 0.911127 0.866580 O\n0.932956 0.413252 0.357650 O\n0.943356 0.412384 0.867530 O\n0.939566 0.909752 0.358381 O\n0.946820 0.908648 0.866987 O\n0.330988 0.288702 0.131806 O\n0.327754 0.298961 0.640653 O\n0.327240 0.789066 0.134781 O\n0.318878 0.800171 0.634861 O\n0.834161 0.290679 0.134397 O\n0.826024 0.308260 0.638225 O\n0.831563 0.785018 0.132548 O\n0.824480 0.802490 0.634292 O\n0.181600 0.191928 0.358770 O\n0.193298 0.206121 0.870894 O\n0.191058 0.702477 0.363749 O\n0.200374 0.710374 0.869550 O\n0.687311 0.190776 0.362223 O\n0.686233 0.207359 0.865851 O\n0.694775 0.693413 0.362471 O\n0.698421 0.704555 0.866920 O\n0.429716 0.059558 0.240757 O\n0.429984 0.064107 0.743761 O\n0.430336 0.577956 0.249019 O\n0.440220 0.576668 0.759587 O\n0.928302 0.061120 0.238857 O\n0.940847 0.063502 0.750740 O\n0.928190 0.575108 0.248101 O\n0.939919 0.575851 0.760789 O\n0.174781 0.432223 0.240170 O\n0.192149 0.440238 0.752848 O\n0.179012 0.921929 0.247397 O\n0.189193 0.930521 0.760276 O\n0.676694 0.426707 0.239072 O\n0.687090 0.432824 0.759295 O\n0.681821 0.925342 0.239773 O\n0.691938 0.940585 0.752211 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.339740556016975,
"density_atomic": 0.07390723993083934,
"volume": 1948.3882788039687,
"volume_molar": 8.148241993119182,
"formula_full": "Sr16 Ca16 Mn20 Fe12 O80",
"formula_reduced": "Sr4Ca4Mn5Fe3O20",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1095.08721686,
"energy_per_atom": -7.604772339305555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -979.69521686,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 139.6502319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.687000Z",
"spacegroup": 1
},
{
"id": "mp-531184",
"created_at": "2022-09-04T14:40:34.212148Z",
"structure_string": "Zr48 N8 Cl120\n1.0\n-10.805973 10.805973 10.805973\n10.805973 -10.805973 10.805973\n10.805973 10.805973 -10.805973\nZr N Cl\n48 8 120\ndirect\n0.595299 0.980972 0.954635 Zr\n0.595299 0.114327 0.640664 Zr\n0.519028 0.904701 0.545365 Zr\n0.095299 0.454635 0.480972 Zr\n0.095299 0.140664 0.614327 Zr\n0.019028 0.045365 0.404701 Zr\n0.640664 0.545365 0.526337 Zr\n0.954635 0.859336 0.973663 Zr\n0.973663 0.954635 0.859336 Zr\n0.859336 0.385673 0.904701 Zr\n0.954635 0.595299 0.980972 Zr\n0.973663 0.519028 0.114327 Zr\n0.140664 0.026337 0.045365 Zr\n0.454635 0.473663 0.359336 Zr\n0.473663 0.359336 0.454635 Zr\n0.359336 0.404701 0.885673 Zr\n0.454635 0.480972 0.095299 Zr\n0.473663 0.614327 0.019028 Zr\n0.114327 0.973663 0.519028 Zr\n0.980972 0.526337 0.385673 Zr\n0.114327 0.640664 0.595299 Zr\n0.614327 0.019028 0.473663 Zr\n0.480972 0.885673 0.026337 Zr\n0.614327 0.095299 0.140664 Zr\n0.385673 0.904701 0.859336 Zr\n0.519028 0.114327 0.973663 Zr\n0.385673 0.980972 0.526337 Zr\n0.885673 0.359336 0.404701 Zr\n0.019028 0.473663 0.614327 Zr\n0.885673 0.026337 0.480972 Zr\n0.526337 0.385673 0.980972 Zr\n0.545365 0.519028 0.904701 Zr\n0.640664 0.595299 0.114327 Zr\n0.526337 0.640664 0.545365 Zr\n0.545365 0.526337 0.640664 Zr\n0.859336 0.973663 0.954635 Zr\n0.026337 0.480972 0.885673 Zr\n0.045365 0.404701 0.019028 Zr\n0.140664 0.614327 0.095299 Zr\n0.026337 0.045365 0.140664 Zr\n0.045365 0.140664 0.026337 Zr\n0.359336 0.454635 0.473663 Zr\n0.980972 0.954635 0.595299 Zr\n0.904701 0.859336 0.385673 Zr\n0.904701 0.545365 0.519028 Zr\n0.480972 0.095299 0.454635 Zr\n0.404701 0.885673 0.359336 Zr\n0.404701 0.019028 0.045365 Zr\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.052106 0.447894 0.750000 Cl\n0.731111 0.088776 0.103595 Cl\n0.411224 0.768889 0.396405 Cl\n0.731111 0.142334 0.627516 Cl\n0.552106 0.250000 0.947894 Cl\n0.231111 0.603595 0.588776 Cl\n0.911224 0.896405 0.268889 Cl\n0.231111 0.127516 0.642334 Cl\n0.302106 0.750000 0.197894 Cl\n0.627516 0.396405 0.485181 Cl\n0.014819 0.103595 0.872484 Cl\n0.394864 0.021236 0.816159 Cl\n0.103595 0.872484 0.014819 Cl\n0.802106 0.697894 0.250000 Cl\n0.872484 0.357666 0.768889 Cl\n0.103595 0.731111 0.088776 Cl\n0.014819 0.411224 0.142334 Cl\n0.127516 0.985181 0.896405 Cl\n0.514819 0.372484 0.603595 Cl\n0.478764 0.105136 0.683841 Cl\n0.394864 0.873628 0.578705 Cl\n0.052106 0.104213 0.302106 Cl\n0.478764 0.873628 0.794923 Cl\n0.894864 0.316159 0.521236 Cl\n0.626372 0.105136 0.921295 Cl\n0.603595 0.514819 0.372484 Cl\n0.104213 0.302106 0.052106 Cl\n0.372484 0.268889 0.857666 Cl\n0.514819 0.642334 0.911224 Cl\n0.603595 0.588776 0.231111 Cl\n0.142334 0.014819 0.411224 Cl\n0.142334 0.627516 0.731111 Cl\n0.978764 0.183841 0.605136 Cl\n0.626372 0.021236 0.705077 Cl\n0.894864 0.078705 0.373628 Cl\n0.552106 0.802106 0.604213 Cl\n0.978764 0.294923 0.373628 Cl\n0.578705 0.683841 0.705077 Cl\n0.126372 0.421295 0.605136 Cl\n0.088776 0.485181 0.357666 Cl\n0.604213 0.552106 0.802106 Cl\n0.578705 0.394864 0.873628 Cl\n0.705077 0.626372 0.021236 Cl\n0.683841 0.478764 0.105136 Cl\n0.642334 0.911224 0.514819 Cl\n0.642334 0.231111 0.127516 Cl\n0.794923 0.816159 0.921295 Cl\n0.126372 0.205077 0.521236 Cl\n0.816159 0.921295 0.794923 Cl\n0.197894 0.395787 0.447894 Cl\n0.750000 0.052106 0.447894 Cl\n0.750000 0.197894 0.302106 Cl\n0.302106 0.052106 0.104213 Cl\n0.683841 0.705077 0.578705 Cl\n0.078705 0.205077 0.183841 Cl\n0.705077 0.578705 0.683841 Cl\n0.588776 0.857666 0.985181 Cl\n0.078705 0.373628 0.894864 Cl\n0.183841 0.605136 0.978764 Cl\n0.205077 0.521236 0.126372 Cl\n0.794923 0.478764 0.873628 Cl\n0.816159 0.394864 0.021236 Cl\n0.921295 0.626372 0.105136 Cl\n0.411224 0.142334 0.014819 Cl\n0.294923 0.421295 0.316159 Cl\n0.921295 0.794923 0.816159 Cl\n0.316159 0.294923 0.421295 Cl\n0.697894 0.947894 0.895787 Cl\n0.250000 0.802106 0.697894 Cl\n0.250000 0.947894 0.552106 Cl\n0.802106 0.604213 0.552106 Cl\n0.183841 0.078705 0.205077 Cl\n0.873628 0.794923 0.478764 Cl\n0.205077 0.183841 0.078705 Cl\n0.357666 0.768889 0.872484 Cl\n0.357666 0.088776 0.485181 Cl\n0.316159 0.521236 0.894864 Cl\n0.294923 0.373628 0.978764 Cl\n0.421295 0.605136 0.126372 Cl\n0.395787 0.447894 0.197894 Cl\n0.911224 0.514819 0.642334 Cl\n0.873628 0.578705 0.394864 Cl\n0.421295 0.316159 0.294923 Cl\n0.021236 0.705077 0.626372 Cl\n0.447894 0.197894 0.395787 Cl\n0.105136 0.921295 0.626372 Cl\n0.373628 0.978764 0.294923 Cl\n0.021236 0.816159 0.394864 Cl\n0.857666 0.372484 0.268889 Cl\n0.857666 0.985181 0.588776 Cl\n0.396405 0.411224 0.768889 Cl\n0.485181 0.357666 0.088776 Cl\n0.627516 0.731111 0.142334 Cl\n0.895787 0.697894 0.947894 Cl\n0.396405 0.485181 0.627516 Cl\n0.373628 0.894864 0.078705 Cl\n0.105136 0.683841 0.478764 Cl\n0.521236 0.126372 0.205077 Cl\n0.947894 0.895787 0.697894 Cl\n0.605136 0.126372 0.421295 Cl\n0.521236 0.894864 0.316159 Cl\n0.485181 0.627516 0.396405 Cl\n0.872484 0.014819 0.103595 Cl\n0.985181 0.588776 0.857666 Cl\n0.896405 0.268889 0.911224 Cl\n0.127516 0.642334 0.231111 Cl\n0.197894 0.302106 0.750000 Cl\n0.896405 0.127516 0.985181 Cl\n0.605136 0.978764 0.183841 Cl\n0.985181 0.896405 0.127516 Cl\n0.372484 0.603595 0.514819 Cl\n0.697894 0.250000 0.802106 Cl\n0.768889 0.872484 0.357666 Cl\n0.088776 0.103595 0.731111 Cl\n0.768889 0.396405 0.411224 Cl\n0.447894 0.750000 0.052106 Cl\n0.268889 0.857666 0.372484 Cl\n0.588776 0.231111 0.603595 Cl\n0.268889 0.911224 0.896405 Cl\n0.947894 0.552106 0.250000 Cl\n",
"nsites": 176,
"nelements": 3,
"elements": [
"Zr",
"N",
"Cl"
],
"chemical_system": "Cl-N-Zr",
"density": 2.877169909895806,
"density_atomic": 0.03487073024794131,
"volume": 5047.212913196467,
"volume_molar": 17.269901482362947,
"formula_full": "Zr48 N8 Cl120",
"formula_reduced": "Zr6NCl15",
"formula_anonymous": "AB6C15",
"energy": -1095.12183404,
"energy_per_atom": -6.2222831479545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1018.55383404,
"band_gap": 1.2817999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0152284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.545000Z",
"spacegroup": 230
},
{
"id": "mp-699658",
"created_at": "2022-09-04T14:44:28.147636Z",
"structure_string": "Na32 V8 S24 O104\n1.0\n16.184127 0.000000 0.000000\n0.000000 8.747410 0.000000\n0.000000 0.000177 15.679760\nNa V S O\n32 8 24 104\ndirect\n0.087155 0.352822 0.245186 Na\n0.280545 0.316185 0.467907 Na\n0.217283 0.677613 0.811439 Na\n0.716372 0.813899 0.819845 Na\n0.921173 0.211748 0.728143 Na\n0.578827 0.211748 0.228143 Na\n0.951860 0.306242 0.990210 Na\n0.717283 0.322387 0.688561 Na\n0.570108 0.835071 0.008771 Na\n0.078827 0.788252 0.271857 Na\n0.216372 0.186101 0.680155 Na\n0.587155 0.647178 0.254814 Na\n0.783628 0.813899 0.319845 Na\n0.912845 0.647178 0.754814 Na\n0.721046 0.146938 0.969658 Na\n0.421173 0.788252 0.771857 Na\n0.070108 0.164929 0.491229 Na\n0.283628 0.186101 0.180155 Na\n0.451860 0.693758 0.509790 Na\n0.719455 0.683815 0.532093 Na\n0.548140 0.306242 0.490210 Na\n0.780545 0.683815 0.032093 Na\n0.429892 0.164929 0.991229 Na\n0.929892 0.835071 0.508771 Na\n0.412845 0.352822 0.745186 Na\n0.278954 0.853062 0.030342 Na\n0.048140 0.693758 0.009790 Na\n0.778954 0.146938 0.469658 Na\n0.282717 0.677613 0.311439 Na\n0.221046 0.853062 0.530342 Na\n0.219455 0.316185 0.967907 Na\n0.782717 0.322387 0.188561 Na\n0.078854 0.027025 0.868940 V\n0.574480 0.473064 0.860846 V\n0.921146 0.972975 0.131060 V\n0.578854 0.972975 0.631060 V\n0.421146 0.027025 0.368940 V\n0.425520 0.526936 0.139154 V\n0.925520 0.473064 0.360846 V\n0.074480 0.526936 0.639154 V\n0.547117 0.062035 0.840061 S\n0.601451 0.908153 0.425399 S\n0.221098 0.054577 0.340914 S\n0.721098 0.945423 0.159086 S\n0.279027 0.561384 0.634594 S\n0.779027 0.438616 0.865406 S\n0.952883 0.062035 0.340061 S\n0.424432 0.427225 0.339101 S\n0.220973 0.561384 0.134594 S\n0.398549 0.091847 0.574601 S\n0.898549 0.908153 0.925399 S\n0.612580 0.460345 0.061403 S\n0.778902 0.945423 0.659086 S\n0.047117 0.937965 0.659939 S\n0.452883 0.937965 0.159939 S\n0.575568 0.572775 0.660899 S\n0.101451 0.091847 0.074601 S\n0.075568 0.427225 0.839101 S\n0.924432 0.572775 0.160899 S\n0.720973 0.438616 0.365406 S\n0.112580 0.539655 0.438597 S\n0.278902 0.054577 0.840914 S\n0.887420 0.460345 0.561403 S\n0.387420 0.539655 0.938597 S\n0.724576 0.601379 0.388935 O\n0.327603 0.583237 0.714142 O\n0.102311 0.138252 0.979881 O\n0.326101 0.170010 0.794124 O\n0.957367 0.729377 0.179889 O\n0.527064 0.229160 0.844317 O\n0.827603 0.416763 0.785858 O\n0.603597 0.651462 0.870218 O\n0.567390 0.399086 0.983810 O\n0.957207 0.042283 0.914362 O\n0.397689 0.138252 0.479881 O\n0.457367 0.270623 0.320111 O\n0.969689 0.008722 0.250024 O\n0.294043 0.899773 0.807591 O\n0.570144 0.775653 0.379692 O\n0.449508 0.533795 0.865762 O\n0.687540 0.345074 0.435860 O\n0.826101 0.829990 0.705876 O\n0.866411 0.032395 0.364998 O\n0.677252 0.350768 0.084135 O\n0.133589 0.967605 0.635002 O\n0.812110 0.904858 0.177583 O\n0.315112 0.042661 0.597450 O\n0.489589 0.976526 0.896306 O\n0.187540 0.654926 0.064140 O\n0.705957 0.100227 0.192409 O\n0.207008 0.063356 0.434509 O\n0.469689 0.991278 0.249976 O\n0.070144 0.224347 0.120308 O\n0.010411 0.976526 0.396306 O\n0.972936 0.229160 0.344317 O\n0.177252 0.649232 0.415865 O\n0.450521 0.533136 0.266730 O\n0.833536 0.570908 0.156262 O\n0.037166 0.484770 0.917716 O\n0.429856 0.224347 0.620308 O\n0.822748 0.350768 0.584135 O\n0.356578 0.385268 0.953880 O\n0.472936 0.770840 0.155683 O\n0.184888 0.042661 0.097450 O\n0.042793 0.957717 0.085638 O\n0.030311 0.991278 0.749976 O\n0.312460 0.654926 0.564140 O\n0.510411 0.023474 0.103694 O\n0.396403 0.348538 0.129782 O\n0.049479 0.533136 0.766730 O\n0.166464 0.429092 0.843738 O\n0.607481 0.146777 0.604147 O\n0.275424 0.398621 0.611065 O\n0.107481 0.853223 0.895853 O\n0.892519 0.146777 0.104147 O\n0.542633 0.729377 0.679889 O\n0.312110 0.095142 0.322417 O\n0.815112 0.957339 0.902550 O\n0.549479 0.466864 0.733270 O\n0.775424 0.601379 0.888935 O\n0.792992 0.936644 0.565491 O\n0.812460 0.345074 0.935860 O\n0.224576 0.398621 0.111065 O\n0.292992 0.063356 0.934509 O\n0.896403 0.651462 0.370218 O\n0.067390 0.600914 0.516190 O\n0.897689 0.861748 0.020119 O\n0.432610 0.600914 0.016190 O\n0.643422 0.614732 0.046120 O\n0.949508 0.466205 0.634238 O\n0.809214 0.380186 0.345588 O\n0.989589 0.023474 0.603694 O\n0.333536 0.429092 0.343738 O\n0.322748 0.649232 0.915865 O\n0.462834 0.484770 0.417716 O\n0.856578 0.614732 0.546120 O\n0.684888 0.957339 0.402550 O\n0.143422 0.385268 0.453880 O\n0.027064 0.770840 0.655683 O\n0.366411 0.967605 0.135002 O\n0.542793 0.042283 0.414362 O\n0.673899 0.829990 0.205876 O\n0.457207 0.957717 0.585638 O\n0.205957 0.899773 0.307591 O\n0.050492 0.533795 0.365762 O\n0.633589 0.032395 0.864998 O\n0.794043 0.100227 0.692409 O\n0.309214 0.619814 0.154412 O\n0.190786 0.619814 0.654412 O\n0.950521 0.466864 0.233270 O\n0.929856 0.775653 0.879692 O\n0.042633 0.270623 0.820111 O\n0.537166 0.515230 0.582284 O\n0.666464 0.570908 0.656262 O\n0.962834 0.515230 0.082284 O\n0.707008 0.936644 0.065491 O\n0.672397 0.416763 0.285858 O\n0.602311 0.861748 0.520119 O\n0.173899 0.170010 0.294124 O\n0.932610 0.399086 0.483810 O\n0.550492 0.466205 0.134238 O\n0.690786 0.380186 0.845588 O\n0.530311 0.008722 0.750024 O\n0.392519 0.853223 0.395853 O\n0.687890 0.904858 0.677583 O\n0.187890 0.095142 0.822417 O\n0.172397 0.583237 0.214142 O\n0.103597 0.348538 0.629782 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Na",
"V",
"S",
"O"
],
"chemical_system": "Na-O-S-V",
"density": 2.675615540974507,
"density_atomic": 0.07568348297326556,
"volume": 2219.770990974931,
"volume_molar": 7.95700795393793,
"formula_full": "Na32 V8 S24 O104",
"formula_reduced": "Na4VS3O13",
"formula_anonymous": "AB3C4D13",
"energy": -1095.51913121,
"energy_per_atom": -6.520947209583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1010.47113121,
"band_gap": 2.6285,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.3239369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.277000Z",
"spacegroup": 14
},
{
"id": "mp-1076862",
"created_at": "2022-09-04T14:40:18.420037Z",
"structure_string": "Sr8 Ca24 Mn20 Fe12 O80\n1.0\n0.000726 0.007292 10.957552\n11.143331 0.003800 0.000732\n-5.567095 15.555059 -5.469092\nSr Ca Mn Fe O\n8 24 20 12 80\ndirect\n0.309271 0.560468 0.610258 Sr\n0.808274 0.058836 0.610719 Sr\n0.199742 0.441576 0.892577 Sr\n0.059232 0.298901 0.609357 Sr\n0.058290 0.801681 0.610532 Sr\n0.559364 0.300931 0.610712 Sr\n0.448884 0.199572 0.890447 Sr\n0.946422 0.198281 0.385313 Sr\n0.304694 0.064529 0.108121 Ca\n0.306043 0.059479 0.604091 Ca\n0.306856 0.565961 0.109516 Ca\n0.805267 0.062039 0.105465 Ca\n0.806571 0.563044 0.107659 Ca\n0.807172 0.561356 0.606186 Ca\n0.199132 0.436546 0.390584 Ca\n0.198500 0.935029 0.390912 Ca\n0.200264 0.937877 0.896393 Ca\n0.695099 0.436335 0.391238 Ca\n0.701034 0.438041 0.895615 Ca\n0.698095 0.935260 0.391067 Ca\n0.700665 0.938248 0.893538 Ca\n0.057839 0.295376 0.109299 Ca\n0.056323 0.793337 0.107271 Ca\n0.555874 0.293856 0.108564 Ca\n0.556523 0.794451 0.108436 Ca\n0.558029 0.794610 0.606024 Ca\n0.449818 0.206234 0.390620 Ca\n0.448635 0.705897 0.391927 Ca\n0.451578 0.707874 0.895958 Ca\n0.951448 0.205226 0.895063 Ca\n0.947254 0.704715 0.390009 Ca\n0.948867 0.707555 0.894452 Ca\n0.004951 0.999341 0.498351 Mn\n0.002256 0.499508 0.496252 Mn\n0.256502 0.250933 0.002888 Mn\n0.253380 0.247924 0.495612 Mn\n0.112443 0.093317 0.246953 Mn\n0.113612 0.095080 0.755458 Mn\n0.109693 0.598404 0.249418 Mn\n0.109258 0.602357 0.751399 Mn\n0.606563 0.096277 0.249402 Mn\n0.609915 0.094403 0.749262 Mn\n0.607486 0.597574 0.249288 Mn\n0.616127 0.605414 0.753517 Mn\n0.359214 0.403499 0.248306 Mn\n0.366972 0.404905 0.751858 Mn\n0.358168 0.901008 0.249630 Mn\n0.363566 0.901020 0.750954 Mn\n0.857581 0.406687 0.248139 Mn\n0.860092 0.406443 0.752881 Mn\n0.858663 0.898470 0.246954 Mn\n0.859121 0.898316 0.752439 Mn\n0.007193 0.002564 0.002288 Fe\n0.005957 0.500377 0.001990 Fe\n0.506385 0.000821 0.002548 Fe\n0.502482 0.998399 0.496779 Fe\n0.506932 0.500975 0.002696 Fe\n0.503045 0.497192 0.494901 Fe\n0.256100 0.752465 0.002150 Fe\n0.252988 0.748857 0.497213 Fe\n0.756695 0.250423 0.001637 Fe\n0.753068 0.249511 0.497577 Fe\n0.756122 0.750330 0.000825 Fe\n0.752624 0.747372 0.496390 Fe\n0.127847 0.117767 0.489364 O\n0.125440 0.122637 0.987630 O\n0.119773 0.619091 0.486622 O\n0.123006 0.625383 0.992835 O\n0.621447 0.119221 0.485716 O\n0.628413 0.119783 0.993534 O\n0.623460 0.619852 0.487809 O\n0.624958 0.620392 0.989001 O\n0.137764 0.378680 0.015178 O\n0.132818 0.376981 0.504179 O\n0.136400 0.881588 0.012250 O\n0.131716 0.880344 0.504654 O\n0.637106 0.381218 0.014477 O\n0.637152 0.381896 0.509599 O\n0.634865 0.878454 0.012664 O\n0.629873 0.874026 0.506095 O\n0.370341 0.118325 0.486980 O\n0.372560 0.119138 0.992591 O\n0.373038 0.618218 0.487312 O\n0.378876 0.623628 0.994008 O\n0.874134 0.115912 0.489667 O\n0.874097 0.117796 0.987230 O\n0.871913 0.617242 0.487687 O\n0.873645 0.617610 0.988428 O\n0.385855 0.382812 0.016603 O\n0.380252 0.375254 0.503729 O\n0.385931 0.883204 0.012274 O\n0.382158 0.881603 0.509324 O\n0.885704 0.382019 0.012028 O\n0.880721 0.383429 0.505088 O\n0.887064 0.882935 0.014003 O\n0.881283 0.877238 0.501950 O\n0.085845 0.099404 0.131909 O\n0.077332 0.079514 0.634105 O\n0.079909 0.593452 0.135131 O\n0.069722 0.584231 0.633248 O\n0.579793 0.094087 0.136334 O\n0.577115 0.084942 0.633877 O\n0.579673 0.594781 0.135652 O\n0.576339 0.589022 0.635096 O\n0.448711 0.402002 0.365711 O\n0.446081 0.410808 0.867900 O\n0.441496 0.906059 0.364381 O\n0.450288 0.910900 0.866275 O\n0.942258 0.414072 0.361809 O\n0.944622 0.405215 0.866018 O\n0.944021 0.909998 0.362608 O\n0.944916 0.904055 0.866549 O\n0.326380 0.285150 0.129290 O\n0.325490 0.295316 0.632726 O\n0.329896 0.792637 0.135923 O\n0.322752 0.797652 0.633593 O\n0.832021 0.290909 0.136209 O\n0.824715 0.301016 0.635602 O\n0.828463 0.786258 0.134278 O\n0.823655 0.796010 0.634098 O\n0.192011 0.207795 0.366258 O\n0.196822 0.210147 0.874260 O\n0.192516 0.707372 0.364551 O\n0.196791 0.709953 0.867325 O\n0.689750 0.207012 0.363943 O\n0.690494 0.206577 0.864134 O\n0.693647 0.706426 0.363342 O\n0.699675 0.714694 0.867159 O\n0.427298 0.071666 0.249299 O\n0.429342 0.066287 0.742888 O\n0.429655 0.578478 0.249833 O\n0.442157 0.576967 0.758332 O\n0.925025 0.056452 0.239678 O\n0.931135 0.065897 0.758030 O\n0.923180 0.575952 0.248509 O\n0.927399 0.575673 0.751808 O\n0.172282 0.432920 0.249804 O\n0.189270 0.442079 0.751147 O\n0.180234 0.920339 0.248957 O\n0.191440 0.928763 0.759566 O\n0.677458 0.426625 0.248942 O\n0.685546 0.436788 0.758983 O\n0.676194 0.927503 0.250033 O\n0.675369 0.923185 0.750507 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.1178499941549465,
"density_atomic": 0.07578926195762342,
"volume": 1900.0053078827411,
"volume_molar": 7.945902367234031,
"formula_full": "Sr8 Ca24 Mn20 Fe12 O80",
"formula_reduced": "Sr2Ca6Mn5Fe3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1096.53814765,
"energy_per_atom": -7.614848247569444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -981.14614765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 136.8268028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.665000Z",
"spacegroup": 1
},
{
"id": "mp-1212339",
"created_at": "2022-09-04T14:48:10.067768Z",
"structure_string": "Mn4 H48 C16 N72 O16\n1.0\n7.534295 0.000000 0.000000\n0.000000 14.815958 0.000000\n0.000000 0.000000 15.116364\nMn H C N O\n4 48 16 72 16\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.161064 0.671972 0.749175 H\n0.838936 0.328028 0.250825 H\n0.338936 0.171972 0.250825 H\n0.838936 0.828028 0.249175 H\n0.661064 0.828028 0.749175 H\n0.161064 0.171972 0.750825 H\n0.661064 0.328028 0.750825 H\n0.338936 0.671972 0.249175 H\n0.067783 0.823069 0.666046 H\n0.932217 0.176931 0.333954 H\n0.432217 0.323069 0.333954 H\n0.932217 0.676931 0.166046 H\n0.567783 0.676931 0.666046 H\n0.067783 0.323069 0.833954 H\n0.567783 0.176931 0.833954 H\n0.432217 0.823069 0.166046 H\n0.231063 0.769722 0.864924 H\n0.768937 0.230278 0.135076 H\n0.268937 0.269722 0.135076 H\n0.768937 0.730278 0.364924 H\n0.731063 0.730278 0.864924 H\n0.231063 0.269722 0.635076 H\n0.731063 0.230278 0.635076 H\n0.268937 0.769722 0.364924 H\n0.383627 0.697841 0.845460 H\n0.616373 0.302159 0.154540 H\n0.116373 0.197841 0.154540 H\n0.616373 0.802159 0.345460 H\n0.883627 0.802159 0.845460 H\n0.383627 0.197841 0.654540 H\n0.883627 0.302159 0.654540 H\n0.116373 0.697841 0.345460 H\n0.143250 0.574686 0.987657 H\n0.856750 0.425314 0.012343 H\n0.356750 0.074686 0.012343 H\n0.856750 0.925314 0.487657 H\n0.643250 0.925314 0.987657 H\n0.143250 0.074686 0.512343 H\n0.643250 0.425314 0.512343 H\n0.356750 0.574686 0.487657 H\n0.179695 0.522534 0.897351 H\n0.820305 0.477466 0.102649 H\n0.320305 0.022534 0.102649 H\n0.820305 0.977466 0.397351 H\n0.679695 0.977466 0.897351 H\n0.179695 0.022534 0.602649 H\n0.679695 0.477466 0.602649 H\n0.320305 0.522534 0.397351 H\n0.099710 0.541887 0.705968 C\n0.900290 0.458113 0.294032 C\n0.400290 0.041887 0.294032 C\n0.900290 0.958113 0.205968 C\n0.599710 0.958113 0.705968 C\n0.099710 0.041887 0.794032 C\n0.599710 0.458113 0.794032 C\n0.400290 0.541887 0.205968 C\n0.043811 0.679755 0.625221 C\n0.956189 0.320245 0.374779 C\n0.456189 0.179755 0.374779 C\n0.956189 0.820245 0.125221 C\n0.543811 0.820245 0.625221 C\n0.043811 0.179755 0.874779 C\n0.543811 0.320245 0.874779 C\n0.456189 0.679755 0.125221 C\n0.481404 0.854273 0.548838 N\n0.518596 0.145727 0.451162 N\n0.018596 0.354273 0.451162 N\n0.518596 0.645727 0.048838 N\n0.981404 0.645727 0.548838 N\n0.481404 0.354273 0.951162 N\n0.981404 0.145727 0.951162 N\n0.018596 0.854273 0.048838 N\n0.068485 0.782041 0.998937 N\n0.931515 0.217959 0.001063 N\n0.431515 0.282041 0.001063 N\n0.931515 0.717959 0.498937 N\n0.568485 0.717959 0.998937 N\n0.068485 0.282041 0.501063 N\n0.568485 0.217959 0.501063 N\n0.431515 0.782041 0.498937 N\n0.067748 0.900483 0.818470 N\n0.932252 0.099517 0.181530 N\n0.432252 0.400483 0.181530 N\n0.932252 0.599517 0.318470 N\n0.567748 0.599517 0.818470 N\n0.067748 0.400483 0.681530 N\n0.567748 0.099517 0.681530 N\n0.432252 0.900483 0.318470 N\n0.033028 0.770677 0.620214 N\n0.966972 0.229323 0.379786 N\n0.466972 0.270677 0.379786 N\n0.966972 0.729323 0.120214 N\n0.533028 0.729323 0.620214 N\n0.033028 0.270677 0.879786 N\n0.533028 0.229323 0.879786 N\n0.466972 0.770677 0.120214 N\n0.067859 0.981614 0.858790 N\n0.932141 0.018386 0.141210 N\n0.432141 0.481614 0.141210 N\n0.932141 0.518386 0.358790 N\n0.567859 0.518386 0.858790 N\n0.067859 0.481614 0.641210 N\n0.567859 0.018386 0.641210 N\n0.432141 0.981614 0.358790 N\n0.101102 0.912170 0.734293 N\n0.898898 0.087830 0.265707 N\n0.398898 0.412170 0.265707 N\n0.898898 0.587830 0.234293 N\n0.601102 0.587830 0.734293 N\n0.101102 0.412170 0.765707 N\n0.601102 0.087830 0.765707 N\n0.398898 0.912170 0.234293 N\n0.461981 0.707411 0.540738 N\n0.538019 0.292589 0.459262 N\n0.038019 0.207411 0.459262 N\n0.538019 0.792589 0.040738 N\n0.961981 0.792589 0.540738 N\n0.461981 0.207411 0.959262 N\n0.961981 0.292589 0.959262 N\n0.038019 0.707411 0.040738 N\n0.122156 0.500352 0.784305 N\n0.877844 0.499648 0.215695 N\n0.377844 0.000352 0.215695 N\n0.877844 0.999648 0.284305 N\n0.622156 0.999648 0.784305 N\n0.122156 0.000352 0.715695 N\n0.622156 0.499648 0.715695 N\n0.377844 0.500352 0.284305 N\n0.106143 0.634378 0.696705 N\n0.893857 0.365622 0.303295 N\n0.393857 0.134378 0.303295 N\n0.893857 0.865622 0.196705 N\n0.606143 0.865622 0.696705 N\n0.106143 0.134378 0.803295 N\n0.606143 0.365622 0.803295 N\n0.393857 0.634378 0.196705 N\n0.215761 0.527036 0.961020 O\n0.784239 0.472964 0.038980 O\n0.284239 0.027036 0.038980 O\n0.784239 0.972964 0.461020 O\n0.715761 0.972964 0.961020 O\n0.215761 0.027036 0.538980 O\n0.715761 0.472964 0.538980 O\n0.284239 0.527036 0.461020 O\n0.287174 0.733214 0.818717 O\n0.712826 0.266786 0.181283 O\n0.212826 0.233214 0.181283 O\n0.712826 0.766786 0.318717 O\n0.787174 0.766786 0.818717 O\n0.287174 0.233214 0.681283 O\n0.787174 0.266786 0.681283 O\n0.212826 0.733214 0.318717 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.6973149056958519,
"density_atomic": 0.09244957059847107,
"volume": 1687.4064313131587,
"volume_molar": 6.513973749164816,
"formula_full": "Mn4 H48 C16 N72 O16",
"formula_reduced": "MnH12C4(N9O2)2",
"formula_anonymous": "AB4C4D12E18",
"energy": -1097.54798736,
"energy_per_atom": -7.035564021538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1053.89198736,
"band_gap": 3.4449,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.1451564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.096000Z",
"spacegroup": 61
},
{
"id": "mp-604071",
"created_at": "2022-09-04T14:42:52.673017Z",
"structure_string": "K16 Fe8 P8 H40 C16 O80\n1.0\n10.485413 0.000000 0.000000\n0.000000 11.915508 0.000000\n0.000000 0.000000 15.768272\nK Fe P H C O\n16 8 8 40 16 80\ndirect\n0.800390 0.167535 0.131159 K\n0.172011 0.332687 0.884553 K\n0.300390 0.832465 0.368841 K\n0.827989 0.667313 0.115447 K\n0.672011 0.167313 0.884553 K\n0.327989 0.832687 0.115447 K\n0.327989 0.332687 0.384553 K\n0.800390 0.667535 0.368841 K\n0.699610 0.667535 0.868841 K\n0.300390 0.332465 0.131159 K\n0.827989 0.167313 0.384553 K\n0.172011 0.832687 0.615447 K\n0.672011 0.667313 0.615447 K\n0.699610 0.167535 0.631159 K\n0.199610 0.832465 0.868841 K\n0.199610 0.332465 0.631159 K\n0.395832 0.082818 0.738675 Fe\n0.604168 0.917182 0.261325 Fe\n0.395832 0.582818 0.761325 Fe\n0.104168 0.082818 0.238675 Fe\n0.104168 0.582818 0.261325 Fe\n0.604168 0.417182 0.238675 Fe\n0.895832 0.417182 0.738675 Fe\n0.895832 0.917182 0.761325 Fe\n0.155464 0.094104 0.023198 P\n0.844536 0.905896 0.976802 P\n0.655464 0.405896 0.023198 P\n0.844536 0.405896 0.523198 P\n0.344536 0.594104 0.976802 P\n0.344536 0.094104 0.523198 P\n0.155464 0.594104 0.476802 P\n0.655464 0.905896 0.476802 P\n0.433586 0.646171 0.457967 H\n0.532767 0.598319 0.040299 H\n0.967233 0.098319 0.959701 H\n0.455787 0.277075 0.582427 H\n0.566414 0.853829 0.957967 H\n0.032767 0.401681 0.459701 H\n0.467233 0.401681 0.959701 H\n0.933176 0.018091 0.603803 H\n0.643855 0.903998 0.082041 H\n0.143855 0.096002 0.417959 H\n0.967233 0.598319 0.540299 H\n0.433176 0.481909 0.603803 H\n0.433586 0.146171 0.042033 H\n0.544213 0.222925 0.082427 H\n0.143855 0.596002 0.082041 H\n0.044213 0.777075 0.417573 H\n0.032767 0.901681 0.040299 H\n0.433176 0.981909 0.896197 H\n0.066414 0.146171 0.542033 H\n0.955787 0.722925 0.917573 H\n0.933176 0.518091 0.896197 H\n0.566824 0.518091 0.396197 H\n0.955787 0.222925 0.582427 H\n0.566824 0.018091 0.103803 H\n0.044213 0.277075 0.082427 H\n0.544213 0.722925 0.417573 H\n0.356145 0.596002 0.582041 H\n0.856145 0.403998 0.917959 H\n0.356145 0.096002 0.917959 H\n0.455787 0.777075 0.917573 H\n0.856145 0.903998 0.582041 H\n0.066824 0.981909 0.396197 H\n0.933586 0.853829 0.457967 H\n0.566414 0.353829 0.542033 H\n0.933586 0.353829 0.042033 H\n0.643855 0.403998 0.417959 H\n0.066824 0.481909 0.103803 H\n0.066414 0.646171 0.957967 H\n0.532767 0.098319 0.459701 H\n0.467233 0.901681 0.540299 H\n0.102727 0.086481 0.759482 C\n0.897273 0.413519 0.259482 C\n0.977399 0.155797 0.765263 C\n0.102727 0.586480 0.740518 C\n0.602727 0.413519 0.759482 C\n0.602727 0.913520 0.740518 C\n0.022601 0.344203 0.265263 C\n0.397273 0.086481 0.259482 C\n0.522601 0.155797 0.265263 C\n0.522601 0.655797 0.234737 C\n0.477399 0.844203 0.734737 C\n0.977399 0.655797 0.734737 C\n0.022601 0.844203 0.234737 C\n0.477399 0.344203 0.765263 C\n0.897273 0.913520 0.240518 C\n0.397273 0.586480 0.240518 C\n0.989119 0.261175 0.762945 O\n0.945298 0.365751 0.451361 O\n0.010881 0.738825 0.237055 O\n0.873491 0.100768 0.770301 O\n0.589426 0.942229 0.125901 O\n0.779484 0.342830 0.999849 O\n0.978545 0.644562 0.933657 O\n0.168142 0.965793 0.020382 O\n0.554702 0.865751 0.548639 O\n0.989119 0.761175 0.737055 O\n0.793794 0.359107 0.251435 O\n0.054702 0.634249 0.548639 O\n0.206206 0.640893 0.748565 O\n0.510881 0.761175 0.237055 O\n0.910574 0.442229 0.874099 O\n0.978545 0.144562 0.566343 O\n0.445298 0.134249 0.451361 O\n0.010881 0.238825 0.262945 O\n0.331858 0.465793 0.979618 O\n0.589426 0.442229 0.374099 O\n0.873491 0.600768 0.729699 O\n0.831858 0.034207 0.979618 O\n0.489119 0.738825 0.737055 O\n0.100711 0.138488 0.108858 O\n0.626509 0.100768 0.270301 O\n0.373491 0.899232 0.729699 O\n0.478545 0.355438 0.566343 O\n0.779484 0.842830 0.500151 O\n0.668142 0.534207 0.020382 O\n0.478545 0.855438 0.933657 O\n0.910574 0.942229 0.625901 O\n0.899289 0.361512 0.608858 O\n0.831858 0.534207 0.520382 O\n0.720516 0.342830 0.499849 O\n0.706206 0.359107 0.751435 O\n0.293794 0.640893 0.248565 O\n0.220516 0.157170 0.499849 O\n0.600711 0.861512 0.391142 O\n0.089426 0.057771 0.374099 O\n0.521455 0.144562 0.066343 O\n0.592116 0.519618 0.761185 O\n0.899289 0.861512 0.891142 O\n0.293794 0.140893 0.251435 O\n0.489119 0.238825 0.762945 O\n0.907884 0.019618 0.238815 O\n0.410574 0.557771 0.625901 O\n0.021455 0.355438 0.066343 O\n0.279484 0.657170 0.500151 O\n0.220516 0.657170 0.000151 O\n0.626509 0.600768 0.229699 O\n0.720516 0.842830 0.000151 O\n0.907884 0.519618 0.261185 O\n0.092116 0.480382 0.738815 O\n0.554702 0.365751 0.951361 O\n0.100711 0.638488 0.391142 O\n0.592116 0.019618 0.738815 O\n0.021455 0.855438 0.433657 O\n0.668142 0.034207 0.479618 O\n0.092116 0.980382 0.761185 O\n0.407884 0.980382 0.261185 O\n0.168142 0.465793 0.479618 O\n0.054702 0.134249 0.951361 O\n0.206206 0.140893 0.751435 O\n0.521455 0.644562 0.433657 O\n0.510881 0.261175 0.262945 O\n0.089426 0.557771 0.125901 O\n0.945298 0.865751 0.048639 O\n0.331858 0.965793 0.520382 O\n0.126509 0.399232 0.270301 O\n0.399289 0.138488 0.608858 O\n0.126509 0.899232 0.229699 O\n0.399289 0.638488 0.891142 O\n0.410574 0.057771 0.874099 O\n0.706206 0.859107 0.748565 O\n0.279484 0.157170 0.999849 O\n0.407884 0.480382 0.238815 O\n0.600711 0.361512 0.108858 O\n0.373491 0.399232 0.770301 O\n0.793794 0.859107 0.248565 O\n0.445298 0.634249 0.048639 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Fe",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-K-O-P",
"density": 2.3875175658889107,
"density_atomic": 0.08527604992031518,
"volume": 1970.0724899545053,
"volume_molar": 7.061936810660545,
"formula_full": "K16 Fe8 P8 H40 C16 O80",
"formula_reduced": "K2FePH5(CO5)2",
"formula_anonymous": "ABC2D2E5F10",
"energy": -1097.80945402,
"energy_per_atom": -6.534580083452381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1024.80145402,
"band_gap": 2.5254,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0041853,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.607000Z",
"spacegroup": 61
},
{
"id": "mp-1198619",
"created_at": "2022-09-04T14:39:43.092085Z",
"structure_string": "V16 Ag16 I32 O128\n1.0\n0.000000 10.902387 0.000000\n0.000000 0.000000 14.153317\n18.428205 0.000000 0.000000\nV Ag I O\n16 16 32 128\ndirect\n0.731880 0.758730 0.391429 V\n0.768120 0.758730 0.108571 V\n0.268120 0.741270 0.891429 V\n0.231880 0.741270 0.608571 V\n0.268120 0.241270 0.608571 V\n0.231880 0.241270 0.891429 V\n0.731880 0.258730 0.108571 V\n0.768120 0.258730 0.391429 V\n0.736255 0.002546 0.389554 V\n0.763745 0.002546 0.110446 V\n0.263746 0.497454 0.889554 V\n0.236255 0.497454 0.610446 V\n0.263746 0.997454 0.610446 V\n0.236255 0.997454 0.889554 V\n0.736255 0.502546 0.110446 V\n0.763745 0.502546 0.389554 V\n0.254337 0.512290 0.366388 Ag\n0.245663 0.512290 0.133612 Ag\n0.745663 0.987710 0.866388 Ag\n0.754337 0.987710 0.633612 Ag\n0.745663 0.487710 0.633612 Ag\n0.754337 0.487710 0.866388 Ag\n0.254337 0.012290 0.133612 Ag\n0.245663 0.012290 0.366388 Ag\n0.263036 0.742290 0.359914 Ag\n0.236964 0.742290 0.140086 Ag\n0.736964 0.757710 0.859914 Ag\n0.763036 0.757710 0.640086 Ag\n0.736964 0.257710 0.640086 Ag\n0.763036 0.257710 0.859914 Ag\n0.263036 0.242290 0.140086 Ag\n0.236964 0.242290 0.359914 Ag\n0.012153 0.623609 0.287032 I\n0.487847 0.623609 0.212968 I\n0.987847 0.876391 0.787032 I\n0.512153 0.876391 0.712968 I\n0.987847 0.376391 0.712968 I\n0.512153 0.376391 0.787032 I\n0.012153 0.123609 0.212968 I\n0.487847 0.123609 0.287032 I\n0.499143 0.623243 0.487069 I\n0.000857 0.623243 0.012931 I\n0.500857 0.876757 0.987069 I\n-0.000857 0.876757 0.512931 I\n0.500857 0.376757 0.512931 I\n-0.000857 0.376757 0.987069 I\n0.499143 0.123243 0.012931 I\n0.000857 0.123243 0.487069 I\n0.980602 0.877508 0.294742 I\n0.519398 0.877508 0.205258 I\n0.019398 0.622492 0.794742 I\n0.480602 0.622492 0.705258 I\n0.019398 0.122492 0.705258 I\n0.480602 0.122492 0.794742 I\n0.980602 0.377508 0.205258 I\n0.519398 0.377508 0.294742 I\n0.542119 0.125351 0.516550 I\n0.957881 0.125351 0.983450 I\n0.457881 0.374649 0.016550 I\n0.042119 0.374649 0.483450 I\n0.457881 0.874649 0.483450 I\n0.042119 0.874649 0.016550 I\n0.542119 0.625351 0.983450 I\n0.957881 0.625351 0.516550 I\n0.076258 0.621665 0.379687 O\n0.423742 0.621665 0.120313 O\n0.923742 0.878335 0.879687 O\n0.576258 0.878335 0.620313 O\n0.923742 0.378335 0.620313 O\n0.576258 0.378335 0.879687 O\n0.076258 0.121665 0.120313 O\n0.423742 0.121665 0.379687 O\n0.105993 0.726465 0.256420 O\n0.394007 0.726465 0.243580 O\n0.894007 0.773535 0.756420 O\n0.605993 0.773535 0.743580 O\n0.894007 0.273535 0.743580 O\n0.605993 0.273535 0.756420 O\n0.105993 0.226465 0.243580 O\n0.394007 0.226465 0.256420 O\n0.105658 0.525368 0.250654 O\n0.394342 0.525368 0.249346 O\n0.894342 0.974632 0.750654 O\n0.605658 0.974632 0.749346 O\n0.894342 0.474632 0.749346 O\n0.605658 0.474632 0.750654 O\n0.105658 0.025368 0.249346 O\n0.394342 0.025368 0.250654 O\n0.420351 0.621274 0.400074 O\n0.079649 0.621274 0.099926 O\n0.579649 0.878726 0.900074 O\n0.920351 0.878726 0.599926 O\n0.579649 0.378726 0.599926 O\n0.920351 0.378726 0.900074 O\n0.420351 0.121274 0.099926 O\n0.079649 0.121274 0.400074 O\n0.614376 0.527009 0.475633 O\n0.885624 0.527009 0.024367 O\n0.385624 0.972991 0.975633 O\n0.114376 0.972991 0.524367 O\n0.385624 0.472991 0.524367 O\n0.114376 0.472991 0.975633 O\n0.614376 0.027009 0.024367 O\n0.885624 0.027009 0.475633 O\n0.607185 0.727159 0.468181 O\n0.892815 0.727159 0.031819 O\n0.392815 0.772841 0.968181 O\n0.107185 0.772841 0.531819 O\n0.392815 0.272841 0.531819 O\n0.107185 0.272841 0.968181 O\n0.607185 0.227159 0.031819 O\n0.892815 0.227159 0.468181 O\n0.889896 0.776319 0.334990 O\n0.610104 0.776319 0.165010 O\n0.110104 0.723681 0.834990 O\n0.389896 0.723681 0.665010 O\n0.110104 0.223681 0.665010 O\n0.389896 0.223681 0.834990 O\n0.889896 0.276319 0.165010 O\n0.610104 0.276319 0.334990 O\n0.876832 0.974817 0.326081 O\n0.623168 0.974817 0.173919 O\n0.123168 0.525183 0.826081 O\n0.376832 0.525183 0.673919 O\n0.123168 0.025183 0.673919 O\n0.376832 0.025183 0.826081 O\n0.876832 0.474817 0.173919 O\n0.623168 0.474817 0.326081 O\n0.097708 0.881704 0.365636 O\n0.402292 0.881704 0.134364 O\n0.902292 0.618296 0.865636 O\n0.597708 0.618296 0.634364 O\n0.902292 0.118296 0.634364 O\n0.597708 0.118296 0.865636 O\n0.097708 0.381704 0.134364 O\n0.402292 0.381704 0.365636 O\n0.634827 0.226346 0.485248 O\n0.865173 0.226346 0.014752 O\n0.365173 0.273654 0.985248 O\n0.134827 0.273654 0.514752 O\n0.365173 0.773654 0.514752 O\n0.134827 0.773654 0.985248 O\n0.634827 0.726346 0.014752 O\n0.865173 0.726346 0.485248 O\n0.608017 0.119961 0.607496 O\n0.891983 0.119961 0.892504 O\n0.391983 0.380039 0.107496 O\n0.108017 0.380039 0.392504 O\n0.391983 0.880038 0.392504 O\n0.108017 0.880038 0.107496 O\n0.608017 0.619962 0.892504 O\n0.891983 0.619962 0.607496 O\n0.629313 0.020830 0.478218 O\n0.870687 0.020830 0.021782 O\n0.370687 0.479170 0.978218 O\n0.129313 0.479170 0.521782 O\n0.370687 0.979170 0.521782 O\n0.129313 0.979170 0.978218 O\n0.629313 0.520830 0.021782 O\n0.870687 0.520830 0.478218 O\n0.624208 0.979735 0.331402 O\n0.875792 0.979735 0.168598 O\n0.375792 0.520265 0.831402 O\n0.124208 0.520265 0.668598 O\n0.375792 0.020265 0.668598 O\n0.124208 0.020265 0.831402 O\n0.624208 0.479735 0.168598 O\n0.875792 0.479735 0.331402 O\n0.744881 0.126694 0.376322 O\n0.755119 0.126694 0.123678 O\n0.255119 0.373306 0.876322 O\n0.244881 0.373306 0.623678 O\n0.255119 0.873306 0.623678 O\n0.244881 0.873306 0.876322 O\n0.744881 0.626694 0.123678 O\n0.755119 0.626694 0.376322 O\n0.750091 0.875818 0.428749 O\n0.749909 0.875818 0.071251 O\n0.249909 0.624182 0.928749 O\n0.250091 0.624182 0.571251 O\n0.249909 0.124182 0.571251 O\n0.250091 0.124182 0.928749 O\n0.750091 0.375818 0.071251 O\n0.749909 0.375818 0.428749 O\n0.637421 0.777449 0.324043 O\n0.862579 0.777449 0.175957 O\n0.362579 0.722551 0.824043 O\n0.137421 0.722551 0.675957 O\n0.362579 0.222551 0.675957 O\n0.137421 0.222551 0.824043 O\n0.637421 0.277449 0.175957 O\n0.862579 0.277449 0.324043 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"V",
"Ag",
"I",
"O"
],
"chemical_system": "Ag-I-O-V",
"density": 5.05118618817921,
"density_atomic": 0.0675209223071948,
"volume": 2843.563053337338,
"volume_molar": 8.918925503715018,
"formula_full": "V16 Ag16 I32 O128",
"formula_reduced": "VAg(IO4)2",
"formula_anonymous": "ABC2D8",
"energy": -1098.05427105,
"energy_per_atom": -5.7190326617187495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -982.91827105,
"band_gap": 1.4028999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0048938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.113000Z",
"spacegroup": 56
},
{
"id": "mp-1076874",
"created_at": "2022-09-04T14:42:18.622855Z",
"structure_string": "La20 Sm12 Co28 Cu4 O80\n1.0\n-0.002983 -0.006035 10.920404\n11.531381 0.004299 -0.003203\n-5.758273 15.711038 -5.466385\nLa Sm Co Cu O\n20 12 28 4 80\ndirect\n0.306110 0.065365 0.610514 La\n0.307554 0.567456 0.611879 La\n0.805579 0.066889 0.610878 La\n0.805514 0.566858 0.613164 La\n0.194916 0.433233 0.388473 La\n0.187458 0.435117 0.890389 La\n0.192823 0.933354 0.385730 La\n0.693471 0.432946 0.386643 La\n0.694617 0.931908 0.385844 La\n0.054176 0.294956 0.112210 La\n0.056872 0.295637 0.611063 La\n0.053518 0.796904 0.613300 La\n0.556169 0.296469 0.612979 La\n0.444222 0.202859 0.386329 La\n0.445872 0.204976 0.890611 La\n0.443881 0.704163 0.387128 La\n0.442893 0.706858 0.889663 La\n0.943253 0.204146 0.386046 La\n0.941661 0.202896 0.888699 La\n0.944118 0.703167 0.386346 La\n0.297408 0.067508 0.108241 Sm\n0.298952 0.569775 0.109776 Sm\n0.794052 0.065882 0.106719 Sm\n0.799965 0.569709 0.108638 Sm\n0.187664 0.933188 0.892431 Sm\n0.694044 0.433658 0.892489 Sm\n0.690734 0.929649 0.889175 Sm\n0.048387 0.789308 0.108860 Sm\n0.551240 0.289660 0.109599 Sm\n0.548258 0.793169 0.109202 Sm\n0.554192 0.793513 0.611125 Sm\n0.940808 0.713648 0.892311 Sm\n0.004226 0.999337 0.499370 Co\n0.004138 0.500932 0.499953 Co\n0.504868 0.998597 0.500092 Co\n0.504975 0.500512 0.003307 Co\n0.504874 0.500226 0.499793 Co\n0.254924 0.251380 0.001475 Co\n0.254407 0.249354 0.499344 Co\n0.253142 0.752159 0.002335 Co\n0.255153 0.750856 0.500962 Co\n0.753860 0.249972 0.001445 Co\n0.753996 0.249718 0.499434 Co\n0.753553 0.749754 0.499819 Co\n0.105513 0.092338 0.248362 Co\n0.109641 0.093864 0.752773 Co\n0.106412 0.596812 0.249109 Co\n0.106855 0.598954 0.753458 Co\n0.605702 0.092917 0.248136 Co\n0.607676 0.093954 0.751923 Co\n0.604720 0.593359 0.244761 Co\n0.610724 0.596669 0.750595 Co\n0.358465 0.404223 0.246168 Co\n0.361177 0.405919 0.752655 Co\n0.354420 0.903477 0.246086 Co\n0.359604 0.904650 0.750112 Co\n0.852604 0.402378 0.244741 Co\n0.855353 0.407778 0.750462 Co\n0.856019 0.904540 0.247512 Co\n0.854166 0.902161 0.749460 Co\n0.999272 0.000500 0.002330 Cu\n0.000263 0.502372 0.000709 Cu\n0.499877 0.999003 0.001325 Cu\n0.751068 0.750285 0.001837 Cu\n0.118128 0.118370 0.481918 O\n0.119260 0.119333 0.985749 O\n0.119747 0.619948 0.483911 O\n0.111352 0.624526 0.985295 O\n0.618028 0.115922 0.481650 O\n0.617926 0.116490 0.986029 O\n0.617817 0.619286 0.482806 O\n0.621180 0.616756 0.982034 O\n0.133366 0.384603 0.017596 O\n0.135733 0.381751 0.516669 O\n0.130771 0.881468 0.018689 O\n0.136384 0.880768 0.518386 O\n0.635610 0.380082 0.022357 O\n0.635181 0.382410 0.516977 O\n0.632036 0.877749 0.017721 O\n0.634758 0.878875 0.520563 O\n0.368264 0.111694 0.482583 O\n0.364397 0.109718 0.983432 O\n0.370209 0.615432 0.483450 O\n0.367886 0.615395 0.987437 O\n0.868553 0.113380 0.482024 O\n0.861002 0.106745 0.980397 O\n0.868283 0.615388 0.481430 O\n0.866588 0.614904 0.985099 O\n0.386497 0.390010 0.023961 O\n0.385679 0.387023 0.516847 O\n0.383077 0.890797 0.020124 O\n0.389359 0.883464 0.519190 O\n0.878461 0.393044 0.015289 O\n0.885325 0.386798 0.516107 O\n0.877690 0.884182 0.014960 O\n0.884312 0.884130 0.515926 O\n0.117860 0.125546 0.151049 O\n0.089727 0.111144 0.642309 O\n0.118551 0.626418 0.150817 O\n0.089582 0.612860 0.642380 O\n0.615695 0.124157 0.149927 O\n0.592456 0.114082 0.642985 O\n0.608187 0.620894 0.142100 O\n0.591932 0.614070 0.640701 O\n0.449826 0.387243 0.356676 O\n0.462533 0.388559 0.860154 O\n0.447137 0.887600 0.357203 O\n0.469146 0.876296 0.849924 O\n0.946504 0.389739 0.357002 O\n0.954677 0.375704 0.850687 O\n0.945769 0.889700 0.359269 O\n0.965857 0.878394 0.850616 O\n0.354447 0.274264 0.141283 O\n0.340477 0.280224 0.641676 O\n0.356585 0.776797 0.141918 O\n0.350968 0.780565 0.641284 O\n0.849352 0.273515 0.139562 O\n0.837926 0.282561 0.639695 O\n0.867684 0.774362 0.149896 O\n0.839989 0.778262 0.639595 O\n0.197835 0.218931 0.359250 O\n0.204059 0.222562 0.860694 O\n0.195561 0.721877 0.360463 O\n0.207703 0.725176 0.861134 O\n0.697200 0.218961 0.359524 O\n0.699222 0.223353 0.860456 O\n0.696009 0.718615 0.356751 O\n0.717551 0.725481 0.850477 O\n0.417743 0.066885 0.244116 O\n0.420450 0.070716 0.750881 O\n0.418650 0.568309 0.243997 O\n0.425248 0.568452 0.750692 O\n0.916836 0.067375 0.243254 O\n0.921787 0.066241 0.749802 O\n0.917852 0.565376 0.243198 O\n0.923438 0.574697 0.757008 O\n0.174432 0.433648 0.250052 O\n0.174744 0.434665 0.751421 O\n0.167721 0.926100 0.244300 O\n0.177132 0.931948 0.756947 O\n0.665822 0.427469 0.243670 O\n0.671462 0.432472 0.756155 O\n0.666828 0.925306 0.243751 O\n0.668960 0.928221 0.750396 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-La-O-Sm",
"density": 6.519054947920905,
"density_atomic": 0.0727883363841262,
"volume": 1978.3389366129786,
"volume_molar": 8.27349690782783,
"formula_full": "La20 Sm12 Co28 Cu4 O80",
"formula_reduced": "La5Sm3Co7CuO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1098.48355491,
"energy_per_atom": -7.628358020208334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -997.65955491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5955322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.247000Z",
"spacegroup": 1
},
{
"id": "mp-1212564",
"created_at": "2022-09-04T14:39:13.405033Z",
"structure_string": "Sm8 N48 O108\n1.0\n13.422762 0.000000 0.000000\n0.000000 13.422762 0.000000\n0.000000 0.000000 13.422762\nSm N O\n8 48 108\ndirect\n0.049387 0.049387 0.049387 Sm\n0.450613 0.950613 0.549387 Sm\n0.950613 0.549387 0.450613 Sm\n0.799387 0.299387 0.200613 Sm\n0.549387 0.450613 0.950613 Sm\n0.700613 0.700613 0.700613 Sm\n0.299387 0.200613 0.799387 Sm\n0.200613 0.799387 0.299387 Sm\n0.088960 0.386159 0.385487 N\n0.411040 0.613841 0.885487 N\n0.911040 0.886159 0.114513 N\n0.385487 0.088960 0.386159 N\n0.136159 0.338960 0.864513 N\n0.588960 0.113841 0.614513 N\n0.885487 0.411040 0.613841 N\n0.363841 0.661040 0.364513 N\n0.114513 0.911040 0.886159 N\n0.636159 0.161040 0.135487 N\n0.614513 0.588960 0.113841 N\n0.863841 0.838960 0.635487 N\n0.386159 0.385487 0.088960 N\n0.838960 0.635487 0.863841 N\n0.886159 0.114513 0.911040 N\n0.661040 0.364513 0.363841 N\n0.113841 0.614513 0.588960 N\n0.338960 0.864513 0.136159 N\n0.613841 0.885487 0.411040 N\n0.161040 0.135487 0.636159 N\n0.864513 0.136159 0.338960 N\n0.364513 0.363841 0.661040 N\n0.635487 0.863841 0.838960 N\n0.135487 0.636159 0.161040 N\n0.125000 0.210699 0.460699 N\n0.375000 0.789301 0.960699 N\n0.875000 0.710699 0.039301 N\n0.460699 0.125000 0.210699 N\n0.960699 0.375000 0.789301 N\n0.625000 0.289301 0.539301 N\n0.539301 0.625000 0.289301 N\n0.039301 0.875000 0.710699 N\n0.210699 0.460699 0.125000 N\n0.710699 0.039301 0.875000 N\n0.289301 0.539301 0.625000 N\n0.789301 0.960699 0.375000 N\n0.125000 0.008284 0.258284 N\n0.375000 0.991716 0.758284 N\n0.875000 0.508284 0.241716 N\n0.258284 0.125000 0.008284 N\n0.758284 0.375000 0.991716 N\n0.625000 0.491716 0.741716 N\n0.741716 0.625000 0.491716 N\n0.241716 0.875000 0.508284 N\n0.008284 0.258284 0.125000 N\n0.508284 0.241716 0.875000 N\n0.491716 0.741716 0.625000 N\n0.991716 0.758284 0.375000 N\n0.125000 0.939475 0.189475 O\n0.375000 0.060525 0.689475 O\n0.875000 0.439475 0.310525 O\n0.189475 0.125000 0.939475 O\n0.689475 0.375000 0.060525 O\n0.625000 0.560525 0.810525 O\n0.810525 0.625000 0.560525 O\n0.310525 0.875000 0.439475 O\n0.939475 0.189475 0.125000 O\n0.439475 0.310525 0.875000 O\n0.560525 0.810525 0.625000 O\n0.060525 0.689475 0.375000 O\n0.025458 0.377412 0.454735 O\n0.474542 0.622588 0.954735 O\n0.974542 0.877412 0.045265 O\n0.454735 0.025458 0.377412 O\n0.127412 0.275458 0.795265 O\n0.525458 0.122588 0.545265 O\n0.954735 0.474542 0.622588 O\n0.372588 0.724542 0.295265 O\n0.045265 0.974542 0.877412 O\n0.627412 0.224542 0.204735 O\n0.545265 0.525458 0.122588 O\n0.872588 0.775458 0.704735 O\n0.377412 0.454735 0.025458 O\n0.775458 0.704735 0.872588 O\n0.877412 0.045265 0.974542 O\n0.724542 0.295265 0.372588 O\n0.122588 0.545265 0.525458 O\n0.275458 0.795265 0.127412 O\n0.622588 0.954735 0.474542 O\n0.224542 0.204735 0.627412 O\n0.795265 0.127412 0.275458 O\n0.295265 0.372588 0.724542 O\n0.704735 0.872588 0.775458 O\n0.204735 0.627412 0.224542 O\n0.092482 0.465261 0.335661 O\n0.407518 0.534739 0.835661 O\n0.907518 0.965261 0.164339 O\n0.335661 0.092482 0.465261 O\n0.215261 0.342482 0.914339 O\n0.592482 0.034739 0.664339 O\n0.835661 0.407518 0.534739 O\n0.284739 0.657518 0.414339 O\n0.164339 0.907518 0.965261 O\n0.715261 0.157518 0.085661 O\n0.664339 0.592482 0.034739 O\n0.784739 0.842482 0.585661 O\n0.465261 0.335661 0.092482 O\n0.842482 0.585661 0.784739 O\n0.965261 0.164339 0.907518 O\n0.657518 0.414339 0.284739 O\n0.034739 0.664339 0.592482 O\n0.342482 0.914339 0.215261 O\n0.534739 0.835661 0.407518 O\n0.157518 0.085661 0.715261 O\n0.914339 0.215261 0.342482 O\n0.414339 0.284739 0.657518 O\n0.585661 0.784739 0.842482 O\n0.085661 0.715261 0.157518 O\n0.149587 0.314638 0.366337 O\n0.350413 0.685362 0.866337 O\n0.850413 0.814638 0.133663 O\n0.366337 0.149587 0.314638 O\n0.064638 0.399587 0.883663 O\n0.649587 0.185362 0.633663 O\n0.866337 0.350413 0.685362 O\n0.435362 0.600413 0.383663 O\n0.133663 0.850413 0.814638 O\n0.564638 0.100413 0.116337 O\n0.633663 0.649587 0.185362 O\n0.935362 0.899587 0.616337 O\n0.314638 0.366337 0.149587 O\n0.899587 0.616337 0.935362 O\n0.814638 0.133663 0.850413 O\n0.600413 0.383663 0.435362 O\n0.185362 0.633663 0.649587 O\n0.399587 0.883663 0.064638 O\n0.685362 0.866337 0.350413 O\n0.100413 0.116337 0.564638 O\n0.883663 0.064638 0.399587 O\n0.383663 0.435362 0.600413 O\n0.616337 0.935362 0.899587 O\n0.116337 0.564638 0.100413 O\n0.085936 0.090085 0.237814 O\n0.414064 0.909915 0.737814 O\n0.914064 0.590085 0.262186 O\n0.237814 0.085936 0.090085 O\n0.840085 0.335936 0.012186 O\n0.585936 0.409915 0.762186 O\n0.737814 0.414064 0.909915 O\n0.659915 0.664064 0.512186 O\n0.262186 0.914064 0.590085 O\n0.340085 0.164064 0.987814 O\n0.762186 0.585936 0.409915 O\n0.159915 0.835936 0.487814 O\n0.090085 0.237814 0.085936 O\n0.835936 0.487814 0.159915 O\n0.590085 0.262186 0.914064 O\n0.664064 0.512186 0.659915 O\n0.409915 0.762186 0.585936 O\n0.335936 0.012186 0.840085 O\n0.909915 0.737814 0.414064 O\n0.164064 0.987814 0.340085 O\n0.012186 0.840085 0.335936 O\n0.512186 0.659915 0.664064 O\n0.487814 0.159915 0.835936 O\n0.987814 0.340085 0.164064 O\n",
"nsites": 164,
"nelements": 3,
"elements": [
"Sm",
"N",
"O"
],
"chemical_system": "N-O-Sm",
"density": 2.4740255447299795,
"density_atomic": 0.06781381525711518,
"volume": 2418.386273920678,
"volume_molar": 8.880403996098927,
"formula_full": "Sm8 N48 O108",
"formula_reduced": "Sm2(N4O9)3",
"formula_anonymous": "A2B12C27",
"energy": -1098.50287626,
"energy_per_atom": -6.698188269878049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1024.30687626,
"band_gap": 2.4395,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.434000Z",
"spacegroup": 213
},
{
"id": "mp-1076810",
"created_at": "2022-09-04T14:39:26.743075Z",
"structure_string": "La16 Sm16 Ni32 O80\n1.0\n-0.000292 -0.002802 10.806639\n11.347393 -0.000424 -0.000253\n-5.674151 15.606185 -5.406964\nLa Sm Ni O\n16 16 32 80\ndirect\n0.308639 0.060948 0.608208 La\n0.309626 0.563720 0.610741 La\n0.806176 0.061266 0.608738 La\n0.807905 0.563594 0.610979 La\n0.198551 0.437538 0.388771 La\n0.197305 0.441155 0.892361 La\n0.696218 0.437694 0.388930 La\n0.694604 0.935798 0.387663 La\n0.057901 0.296691 0.609188 La\n0.057134 0.798332 0.610181 La\n0.558800 0.298133 0.610856 La\n0.445714 0.200891 0.387944 La\n0.449274 0.202923 0.891469 La\n0.948063 0.200915 0.387709 La\n0.947464 0.202446 0.891535 La\n0.947880 0.702962 0.388849 La\n0.303727 0.064106 0.106634 Sm\n0.304836 0.564540 0.110219 Sm\n0.802890 0.062790 0.105507 Sm\n0.804267 0.563561 0.107527 Sm\n0.198492 0.933774 0.390294 Sm\n0.197738 0.935972 0.894452 Sm\n0.698480 0.438569 0.893810 Sm\n0.696335 0.935245 0.892209 Sm\n0.053693 0.293850 0.108033 Sm\n0.054516 0.794835 0.108570 Sm\n0.554314 0.294096 0.107718 Sm\n0.553137 0.793420 0.106791 Sm\n0.555597 0.793256 0.607154 Sm\n0.447506 0.707180 0.392245 Sm\n0.448880 0.707628 0.894615 Sm\n0.946711 0.708181 0.895187 Sm\n0.006846 0.000164 0.001377 Ni\n0.005764 0.999466 0.498528 Ni\n0.007086 0.500953 0.001738 Ni\n0.005508 0.499666 0.499261 Ni\n0.507065 0.000077 0.001217 Ni\n0.505329 0.999116 0.499348 Ni\n0.507418 0.500665 0.001454 Ni\n0.505184 0.500067 0.498894 Ni\n0.257380 0.251774 0.002083 Ni\n0.255688 0.248594 0.498787 Ni\n0.257082 0.751445 0.001777 Ni\n0.256430 0.749591 0.499396 Ni\n0.757030 0.250974 0.001343 Ni\n0.754975 0.249889 0.499090 Ni\n0.757290 0.749890 0.000996 Ni\n0.754575 0.749656 0.499232 Ni\n0.106283 0.092776 0.246783 Ni\n0.110245 0.094782 0.752115 Ni\n0.108825 0.596151 0.247143 Ni\n0.110050 0.600209 0.753029 Ni\n0.605983 0.093597 0.245977 Ni\n0.609497 0.094432 0.751575 Ni\n0.604282 0.595553 0.246830 Ni\n0.610194 0.600718 0.753289 Ni\n0.356602 0.404487 0.247045 Ni\n0.362288 0.407077 0.752364 Ni\n0.354719 0.900314 0.247448 Ni\n0.362148 0.902247 0.752502 Ni\n0.856469 0.402425 0.246181 Ni\n0.857777 0.407599 0.753106 Ni\n0.858030 0.901639 0.246108 Ni\n0.856932 0.901778 0.752111 Ni\n0.121012 0.115401 0.480621 O\n0.121458 0.118669 0.984116 O\n0.120837 0.619875 0.484107 O\n0.116354 0.623539 0.983004 O\n0.619248 0.119049 0.483417 O\n0.621202 0.117936 0.983213 O\n0.616250 0.622275 0.482860 O\n0.618143 0.618592 0.980107 O\n0.139711 0.383691 0.023967 O\n0.136405 0.379990 0.515952 O\n0.137233 0.881184 0.019774 O\n0.136582 0.879828 0.513827 O\n0.639496 0.383051 0.021957 O\n0.636544 0.381849 0.516775 O\n0.636475 0.879284 0.018847 O\n0.632978 0.877426 0.517079 O\n0.365781 0.108796 0.480028 O\n0.366531 0.109962 0.982653 O\n0.372780 0.617234 0.482560 O\n0.372174 0.616212 0.983669 O\n0.869777 0.113923 0.483168 O\n0.865644 0.108931 0.981724 O\n0.869673 0.614572 0.483936 O\n0.867552 0.611001 0.980631 O\n0.389404 0.390927 0.023330 O\n0.386310 0.386142 0.516494 O\n0.387033 0.888846 0.019437 O\n0.388286 0.882475 0.515090 O\n0.887440 0.389914 0.021123 O\n0.886032 0.385895 0.516160 O\n0.887760 0.887697 0.019562 O\n0.885629 0.885013 0.514818 O\n0.092425 0.108079 0.136905 O\n0.085501 0.101810 0.638494 O\n0.092233 0.610609 0.136670 O\n0.084171 0.605626 0.638910 O\n0.591944 0.108390 0.136136 O\n0.584214 0.103970 0.638412 O\n0.591742 0.610068 0.136876 O\n0.583336 0.606994 0.638750 O\n0.444510 0.395653 0.361098 O\n0.455259 0.394792 0.863717 O\n0.444853 0.893889 0.361816 O\n0.456980 0.892624 0.864136 O\n0.945003 0.397096 0.360730 O\n0.948212 0.394262 0.864481 O\n0.951940 0.896215 0.360117 O\n0.954742 0.893105 0.863905 O\n0.343737 0.278445 0.137559 O\n0.335817 0.285303 0.638533 O\n0.341041 0.777804 0.136740 O\n0.340874 0.785661 0.638048 O\n0.842969 0.277344 0.136417 O\n0.833437 0.286492 0.639559 O\n0.842220 0.776997 0.135638 O\n0.832296 0.784445 0.637773 O\n0.194665 0.216094 0.360442 O\n0.198136 0.220886 0.863782 O\n0.201543 0.716716 0.361216 O\n0.206667 0.721274 0.864448 O\n0.693954 0.214292 0.360566 O\n0.697703 0.221634 0.863216 O\n0.694132 0.715198 0.361406 O\n0.706411 0.722960 0.864190 O\n0.416479 0.067230 0.243878 O\n0.422624 0.069180 0.750965 O\n0.416299 0.575671 0.249604 O\n0.424128 0.577664 0.756348 O\n0.916299 0.069129 0.243019 O\n0.922223 0.067737 0.750592 O\n0.918493 0.569856 0.244451 O\n0.924305 0.576953 0.757166 O\n0.166453 0.425232 0.243839 O\n0.174043 0.432378 0.751013 O\n0.166505 0.924075 0.249204 O\n0.175830 0.929267 0.756592 O\n0.666539 0.425538 0.243874 O\n0.671628 0.433009 0.755800 O\n0.667962 0.924466 0.244246 O\n0.668441 0.924929 0.751502 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"La",
"Sm",
"Ni",
"O"
],
"chemical_system": "La-Ni-O-Sm",
"density": 6.756885862496588,
"density_atomic": 0.07525301743397937,
"volume": 1913.5445316373314,
"volume_molar": 8.002523972255753,
"formula_full": "La16 Sm16 Ni32 O80",
"formula_reduced": "LaSmNi2O5",
"formula_anonymous": "ABC2D5",
"energy": -1098.52624287,
"energy_per_atom": -7.628654464375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -962.25424287,
"band_gap": 0.5480999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 63.8308683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.635000Z",
"spacegroup": 1
}
]
}