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{
"count": 146323,
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"results": [
{
"id": "mp-1223736",
"created_at": "2022-09-04T14:41:53.286312Z",
"structure_string": "K6 Na3 Ti2 Al2 Si8 Cl3 O26\n1.0\n9.248230 0.000000 0.000000\n-1.395244 9.679032 0.000000\n-1.389282 -4.391987 8.626048\nK Na Ti Al Si Cl O\n6 3 2 2 8 3 26\ndirect\n0.892823 0.650990 0.933934 K\n0.892540 0.933957 0.651167 K\n0.107177 0.349010 0.066066 K\n0.107460 0.066043 0.348833 K\n0.636996 0.892584 0.908638 K\n0.363004 0.107416 0.091362 K\n0.500004 0.616646 0.383484 Na\n0.499996 0.383354 0.616516 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000032 0.684044 0.316015 Al\n0.999968 0.315956 0.683985 Al\n0.735771 0.176695 0.372583 Si\n0.735922 0.372542 0.176601 Si\n0.264229 0.823305 0.627417 Si\n0.264078 0.627458 0.823399 Si\n0.723118 0.838427 0.264610 Si\n0.723011 0.264290 0.838412 Si\n0.276882 0.161573 0.735390 Si\n0.276989 0.735710 0.161588 Si\n0.275927 0.381953 0.381885 Cl\n0.724073 0.618047 0.618115 Cl\n0.000000 0.000000 0.000000 Cl\n0.646207 0.701824 0.090389 O\n0.646018 0.090430 0.701451 O\n0.353793 0.298176 0.909611 O\n0.353982 0.909570 0.298549 O\n0.747184 0.002251 0.246472 O\n0.747149 0.246579 0.002331 O\n0.252816 0.997749 0.753528 O\n0.252851 0.753421 0.997669 O\n0.890379 0.818347 0.324350 O\n0.890403 0.324452 0.818430 O\n0.109621 0.181653 0.675650 O\n0.109597 0.675548 0.181570 O\n0.897870 0.261383 0.494961 O\n0.897891 0.495054 0.261441 O\n0.102130 0.738617 0.505039 O\n0.102109 0.504946 0.738559 O\n0.631087 0.862081 0.400812 O\n0.631088 0.400829 0.862192 O\n0.368913 0.137919 0.599188 O\n0.368912 0.599171 0.137808 O\n0.702902 0.268968 0.268961 O\n0.297098 0.731032 0.731039 O\n0.596925 0.164752 0.454000 O\n0.596868 0.453824 0.164731 O\n0.403075 0.835248 0.546000 O\n0.403132 0.546176 0.835269 O\n",
"nsites": 50,
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"elements": [
"K",
"Na",
"Ti",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Cl-K-Na-O-Si-Ti",
"density": 2.5812528358415316,
"density_atomic": 0.0647541469103768,
"volume": 772.1513198097208,
"volume_molar": 9.30000787182783,
"formula_full": "K6 Na3 Ti2 Al2 Si8 Cl3 O26",
"formula_reduced": "K6Na3Ti2Al2Si8Cl3O26",
"formula_anonymous": "A2B2C3D3E6F8G26",
"energy": -363.3851342,
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"band_gap": 3.2034,
"is_gap_direct": true,
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"total_magnetization": 2.83e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.755000Z",
"spacegroup": 2
},
{
"id": "mp-1220771",
"created_at": "2022-09-04T14:41:50.660409Z",
"structure_string": "Rb4 Nb6 C6 S6 N6 Cl12 O4\n1.0\n8.998877 -0.020218 -1.422334\n-3.220180 10.501483 -5.136319\n-0.050880 -0.091304 12.138089\nRb Nb C S N Cl O\n4 6 6 6 6 12 4\ndirect\n0.993325 0.376377 0.147695 Rb\n0.006675 0.623623 0.852305 Rb\n0.481213 0.231929 0.263468 Rb\n0.518787 0.768072 0.736532 Rb\n0.794145 0.847637 0.454353 Nb\n0.205855 0.152363 0.545647 Nb\n0.910252 0.135352 0.632457 Nb\n0.089748 0.864648 0.367543 Nb\n0.887584 0.032429 0.350751 Nb\n0.112416 0.967571 0.649249 Nb\n0.740225 0.080246 0.111331 C\n0.259775 0.919754 0.888669 C\n0.483335 0.610878 0.394600 C\n0.516665 0.389122 0.605400 C\n0.779672 0.346530 0.844572 C\n0.220328 0.653470 0.155428 C\n0.683433 0.103706 0.993121 S\n0.316567 0.896294 0.006879 S\n0.270859 0.548024 0.046394 S\n0.729141 0.451976 0.953606 S\n0.339410 0.498665 0.377307 S\n0.660590 0.501335 0.622693 S\n0.779158 0.065908 0.201870 N\n0.220842 0.934092 0.798130 N\n0.819515 0.269306 0.764014 N\n0.180485 0.730694 0.235986 N\n0.590530 0.696980 0.412609 N\n0.409470 0.303020 0.587391 N\n0.663973 0.981057 0.598803 Cl\n0.336027 0.018943 0.401197 Cl\n0.771456 0.191318 0.481755 Cl\n0.228544 0.808682 0.518245 Cl\n0.869094 0.674396 0.298580 Cl\n0.130906 0.325604 0.701420 Cl\n0.104359 0.211034 0.384750 Cl\n0.895641 0.788966 0.615250 Cl\n0.639559 0.864385 0.279462 Cl\n0.360441 0.135615 0.720538 Cl\n0.976769 0.885134 0.182400 Cl\n0.023231 0.114866 0.817600 Cl\n0.836635 0.411461 0.349689 O\n0.163365 0.588539 0.650311 O\n0.155254 0.179606 0.114587 O\n0.844746 0.820394 0.885413 O\n",
"nsites": 44,
"nelements": 7,
"elements": [
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"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-Nb-O-Rb-S",
"density": 2.5285436464729205,
"density_atomic": 0.0385669098926841,
"volume": 1140.8743952376265,
"volume_molar": 15.614786812729228,
"formula_full": "Rb4 Nb6 C6 S6 N6 Cl12 O4",
"formula_reduced": "Rb2Nb3C3S3N3(Cl3O)2",
"formula_anonymous": "A2B2C3D3E3F3G6",
"energy": -273.58261287,
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"energy_uncorrected": -258.28261287,
"band_gap": 0.09,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:35.731000Z",
"spacegroup": 2
},
{
"id": "mp-1195334",
"created_at": "2022-09-04T14:47:17.586488Z",
"structure_string": "K8 Cr4 H20 C16 S16 N16 O12\n1.0\n10.720997 0.000000 0.000000\n2.539154 12.733563 0.000000\n1.074910 5.041417 12.042690\nK Cr H C S N O\n8 4 20 16 16 16 12\ndirect\n0.820004 0.075372 0.858928 K\n0.179996 0.924628 0.141072 K\n0.276788 0.807585 0.673307 K\n0.723212 0.192415 0.326693 K\n0.458830 0.389569 0.835551 K\n0.541170 0.610431 0.164449 K\n0.029981 0.276851 0.520204 K\n0.970019 0.723149 0.479796 K\n0.396966 0.096439 0.513640 Cr\n0.603034 0.903561 0.486360 Cr\n0.106937 0.425898 0.958916 Cr\n0.893063 0.574102 0.041084 Cr\n0.522737 0.927334 0.667115 H\n0.477263 0.072666 0.332885 H\n0.896594 0.537965 0.862751 H\n0.103406 0.462035 0.137249 H\n0.043721 0.233895 0.788526 H\n0.956279 0.766105 0.211474 H\n0.921676 0.323823 0.743075 H\n0.078324 0.676177 0.256925 H\n0.992497 0.799493 0.689987 H\n0.007503 0.200507 0.310013 H\n0.023797 0.668122 0.756557 H\n0.976203 0.331878 0.243443 H\n0.485471 0.607032 0.621692 H\n0.514529 0.392968 0.378308 H\n0.359946 0.587883 0.588065 H\n0.640054 0.412117 0.411935 H\n0.602721 0.142455 0.013467 H\n0.397279 0.857545 0.986533 H\n0.520301 0.127580 0.930484 H\n0.479699 0.872420 0.069516 H\n0.289859 0.354041 0.345408 C\n0.710141 0.645959 0.654592 C\n0.177774 0.018283 0.422432 C\n0.822226 0.981717 0.577568 C\n0.283935 0.118100 0.733974 C\n0.716065 0.881900 0.266026 C\n0.576988 0.215220 0.596807 C\n0.423012 0.784780 0.403193 C\n0.949959 0.225424 0.030772 C\n0.050041 0.774576 0.969228 C\n0.316382 0.583930 0.922422 C\n0.683618 0.416070 0.077578 C\n0.162036 0.444873 0.707545 C\n0.837964 0.555127 0.292455 C\n0.307991 0.203259 0.090470 C\n0.692009 0.796741 0.909530 C\n0.249270 0.483720 0.257133 S\n0.750730 0.516280 0.742867 S\n0.068680 0.993524 0.361296 S\n0.931320 0.006476 0.638704 S\n0.270549 0.135545 0.849925 S\n0.729451 0.864455 0.150075 S\n0.647963 0.290637 0.638508 S\n0.352037 0.709363 0.361492 S\n0.886699 0.112066 0.088739 S\n0.113301 0.887934 0.911261 S\n0.431086 0.654132 0.902773 S\n0.568914 0.345868 0.097227 S\n0.181860 0.466808 0.577271 S\n0.818140 0.533192 0.422729 S\n0.389428 0.080259 0.163949 S\n0.610572 0.919741 0.836051 S\n0.320209 0.258997 0.410105 N\n0.679791 0.741003 0.589895 N\n0.256140 0.038444 0.467315 N\n0.743860 0.961556 0.532685 N\n0.290832 0.106628 0.647707 N\n0.709168 0.893372 0.352293 N\n0.527263 0.161600 0.562132 N\n0.472737 0.838400 0.437868 N\n0.995356 0.308530 0.986938 N\n0.004644 0.691470 0.013062 N\n0.232938 0.532037 0.933806 N\n0.767062 0.467963 0.066194 N\n0.150505 0.428361 0.803375 N\n0.849495 0.571639 0.196625 N\n0.249862 0.293090 0.034064 N\n0.750138 0.706910 0.965936 N\n0.478824 0.932541 0.601699 O\n0.521176 0.067459 0.398301 O\n0.961281 0.558738 0.896776 O\n0.038719 0.441262 0.103224 O\n0.965665 0.249028 0.746737 O\n0.034335 0.750972 0.253263 O\n0.040448 0.728875 0.684785 O\n0.959552 0.271125 0.315215 O\n0.400692 0.593172 0.649804 O\n0.599308 0.406828 0.350196 O\n0.589412 0.165683 0.933768 O\n0.410588 0.834317 0.066232 O\n",
"nsites": 92,
"nelements": 7,
"elements": [
"K",
"Cr",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cr-H-K-N-O-S",
"density": 1.6789370483172987,
"density_atomic": 0.05596019311274628,
"volume": 1644.0257776566675,
"volume_molar": 10.76147244143143,
"formula_full": "K8 Cr4 H20 C16 S16 N16 O12",
"formula_reduced": "K2CrH5C4S4N4O3",
"formula_anonymous": "AB2C3D4E4F4G5",
"energy": -594.6136031899999,
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"updated_at": "2021-11-28T01:38:05.126000Z",
"spacegroup": 2
},
{
"id": "mp-696989",
"created_at": "2022-09-04T14:46:12.036005Z",
"structure_string": "Na2 P2 H10 C4 S2 N6 O8\n1.0\n5.925777 0.000000 0.000000\n-1.589539 6.861909 0.000000\n-1.564707 -0.389638 10.092970\nNa P H C S N O\n2 2 10 4 2 6 8\ndirect\n0.479427 0.672304 0.200660 Na\n0.520573 0.327696 0.799340 Na\n0.967252 0.244858 0.223738 P\n0.032748 0.755142 0.776262 P\n0.996233 0.918499 0.182556 H\n0.003767 0.081501 0.817444 H\n0.911280 0.418375 0.408440 H\n0.088720 0.581625 0.591560 H\n0.560827 0.864077 0.475841 H\n0.439173 0.135923 0.524159 H\n0.915968 0.592406 0.135800 H\n0.084032 0.407594 0.864200 H\n0.832942 0.677829 0.003877 H\n0.167058 0.322171 0.996123 H\n0.236454 0.012212 0.348058 C\n0.763546 0.987788 0.651942 C\n0.181256 0.289012 0.480839 C\n0.818744 0.710988 0.519161 C\n0.640230 0.179298 0.140223 S\n0.359770 0.820702 0.859777 S\n0.069258 0.037714 0.248110 N\n0.930742 0.962286 0.751890 N\n0.000832 0.313743 0.388017 N\n0.999168 0.686257 0.611983 N\n0.299296 0.149211 0.452028 N\n0.700704 0.850789 0.547972 N\n0.139407 0.398090 0.160768 O\n0.860593 0.601910 0.839232 O\n0.330215 0.868368 0.350872 O\n0.669785 0.131632 0.649128 O\n0.758868 0.617924 0.409835 O\n0.241132 0.382076 0.590165 O\n0.834048 0.692981 0.100811 O\n0.165952 0.307019 0.899189 O\n",
"nsites": 34,
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"elements": [
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],
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"volume": 410.40178467378536,
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"formula_full": "Na2 P2 H10 C4 S2 N6 O8",
"formula_reduced": "NaPH5C2SN3O4",
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"energy": -220.25019062,
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"updated_at": "2021-11-28T01:37:24.876000Z",
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},
{
"id": "mp-1197034",
"created_at": "2022-09-04T14:47:32.377549Z",
"structure_string": "Na2 Mn2 H12 C6 S6 N6 O6\n1.0\n5.124142 -8.875274 0.000000\n5.124142 8.875274 0.000000\n0.000000 0.000000 6.725374\nNa Mn H C S N O\n2 2 12 6 6 6 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.975786 Mn\n0.666667 0.333333 0.024214 Mn\n0.101779 0.284922 0.238330 H\n0.183143 0.898221 0.238330 H\n0.715078 0.816857 0.238330 H\n0.898221 0.715078 0.761670 H\n0.816857 0.101779 0.761670 H\n0.284922 0.183143 0.761670 H\n0.926102 0.188704 0.251400 H\n0.262602 0.073898 0.251400 H\n0.811296 0.737398 0.251400 H\n0.073898 0.811296 0.748600 H\n0.737398 0.926102 0.748600 H\n0.188704 0.262602 0.748600 H\n0.579842 0.977057 0.205878 C\n0.397215 0.420158 0.205878 C\n0.022943 0.602785 0.205878 C\n0.420158 0.022943 0.794122 C\n0.602785 0.579842 0.794122 C\n0.977057 0.397215 0.794122 C\n0.679320 0.142743 0.308218 S\n0.463423 0.320680 0.308218 S\n0.857257 0.536577 0.308218 S\n0.320680 0.857257 0.691782 S\n0.536577 0.679320 0.691782 S\n0.142743 0.463423 0.691782 S\n0.508608 0.856203 0.133278 N\n0.347596 0.491392 0.133278 N\n0.143797 0.652404 0.133278 N\n0.491392 0.143797 0.866722 N\n0.652404 0.508608 0.866722 N\n0.856203 0.347596 0.866722 N\n0.018303 0.181186 0.245166 O\n0.162882 0.981697 0.245166 O\n0.818814 0.837118 0.245166 O\n0.981697 0.818814 0.754834 O\n0.837118 0.018303 0.754834 O\n0.181186 0.162882 0.754834 O\n",
"nsites": 40,
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"elements": [
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],
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"volume": 611.7153270298827,
"volume_molar": 9.209589511058468,
"formula_full": "Na2 Mn2 H12 C6 S6 N6 O6",
"formula_reduced": "NaMnH6C3S3(NO)3",
"formula_anonymous": "ABC3D3E3F3G6",
"energy": -252.60012702,
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},
{
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},
{
"id": "mp-1221915",
"created_at": "2022-09-04T14:46:35.762978Z",
"structure_string": "Na4 Ca4 Zr4 Mn2 Fe2 Si8 O34 F2\n1.0\n7.252826 0.000000 0.000000\n-0.017183 10.004436 0.000000\n-3.457952 -0.082600 10.432235\nNa Ca Zr Mn Fe Si O F\n4 4 4 2 2 8 34 2\ndirect\n0.662106 0.884209 0.070068 Na\n0.342427 0.385349 0.427241 Na\n0.343968 0.114005 0.928694 Na\n0.656614 0.617212 0.567978 Na\n0.480694 0.606332 0.203832 Ca\n0.525557 0.107784 0.303982 Ca\n0.527115 0.391266 0.804840 Ca\n0.482986 0.896416 0.704111 Ca\n0.976632 0.600452 0.209341 Zr\n0.023151 0.103807 0.292425 Zr\n0.021780 0.394771 0.790945 Zr\n0.976646 0.900050 0.711884 Zr\n0.846209 0.116525 0.939887 Mn\n0.137053 0.624175 0.558371 Mn\n0.134885 0.874422 0.058003 Fe\n0.839133 0.390497 0.438383 Fe\n0.782625 0.831157 0.379934 Si\n0.214560 0.326148 0.119058 Si\n0.216339 0.172014 0.619282 Si\n0.782668 0.669867 0.879607 Si\n0.332457 0.830719 0.383943 Si\n0.667503 0.330047 0.116906 Si\n0.668539 0.169903 0.615974 Si\n0.332339 0.671334 0.885458 Si\n0.787897 0.736763 0.258824 O\n0.222555 0.235412 0.244584 O\n0.222739 0.264843 0.744967 O\n0.785410 0.762385 0.757224 O\n0.031953 0.510302 0.379394 O\n0.960107 0.018802 0.121459 O\n0.953122 0.471376 0.615498 O\n0.031141 0.988241 0.883329 O\n0.825649 0.985707 0.349628 O\n0.172878 0.481003 0.149334 O\n0.175830 0.018090 0.654196 O\n0.826151 0.515325 0.847699 O\n0.549994 0.828258 0.366339 O\n0.440547 0.321190 0.116729 O\n0.444190 0.176768 0.620830 O\n0.550522 0.671907 0.868564 O\n0.341385 0.741646 0.019553 O\n0.673461 0.238909 0.484788 O\n0.671561 0.258709 0.984752 O\n0.343877 0.761201 0.518247 O\n0.274544 0.989995 0.376081 O\n0.721709 0.489040 0.120037 O\n0.724786 0.010827 0.622388 O\n0.271172 0.512280 0.873496 O\n0.203158 0.748161 0.255475 O\n0.792069 0.253103 0.249029 O\n0.791735 0.251058 0.746515 O\n0.204483 0.753891 0.757524 O\n0.909872 0.721031 0.021260 O\n0.082521 0.226414 0.480717 O\n0.075759 0.268066 0.980697 O\n0.908806 0.779670 0.521780 O\n0.617208 0.492774 0.380868 O\n0.629891 0.009091 0.883844 O\n0.403273 0.002780 0.116087 F\n0.404061 0.496519 0.618120 F\n",
"nsites": 60,
"nelements": 8,
"elements": [
"Na",
"Ca",
"Zr",
"Mn",
"Fe",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Fe-Mn-Na-O-Si-Zr",
"density": 3.6094552661149737,
"density_atomic": 0.07926364136871406,
"volume": 756.9674943508518,
"volume_molar": 7.597608002875556,
"formula_full": "Na4 Ca4 Zr4 Mn2 Fe2 Si8 O34 F2",
"formula_reduced": "Na2Ca2Zr2MnFeSi4O17F",
"formula_anonymous": "ABCD2E2F2G4H17",
"energy": -485.87083152,
"energy_per_atom": -8.097847192,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -453.74083152,
"band_gap": 1.7381000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0001577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.145000Z",
"spacegroup": 1
}
]
}