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{
"count": 146323,
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"results": [
{
"id": "mp-1099912",
"created_at": "2022-09-04T14:41:25.617336Z",
"structure_string": "K4 Na28 V24 Cr8 O80\n1.0\n0.000715 0.040605 10.864987\n11.167949 -0.001916 0.000769\n-5.586954 14.579630 -5.376447\nK Na V Cr O\n4 28 24 8 80\ndirect\n0.305174 0.065052 0.111691 K\n0.805607 0.063771 0.112062 K\n0.055879 0.796479 0.112371 K\n0.555878 0.796593 0.112209 K\n0.303365 0.067350 0.607328 Na\n0.303286 0.564181 0.104267 Na\n0.303126 0.567291 0.607787 Na\n0.804967 0.067291 0.608371 Na\n0.802786 0.565522 0.103539 Na\n0.802448 0.568143 0.608207 Na\n0.196148 0.433520 0.393785 Na\n0.199018 0.433792 0.894204 Na\n0.197581 0.933909 0.395365 Na\n0.197855 0.934369 0.893554 Na\n0.695986 0.434821 0.393806 Na\n0.698797 0.435469 0.893872 Na\n0.697225 0.931039 0.394471 Na\n0.698371 0.932962 0.893512 Na\n0.055182 0.290180 0.104020 Na\n0.054784 0.289020 0.608072 Na\n0.053690 0.790957 0.607386 Na\n0.550458 0.289715 0.104317 Na\n0.552317 0.290756 0.608011 Na\n0.553976 0.789719 0.608217 Na\n0.444714 0.212911 0.394248 Na\n0.446587 0.210792 0.893689 Na\n0.447399 0.709471 0.393743 Na\n0.448253 0.708735 0.893451 Na\n0.948275 0.210957 0.395565 Na\n0.951143 0.210945 0.894247 Na\n0.947453 0.710031 0.393605 Na\n0.947956 0.709020 0.893576 Na\n0.003845 0.000449 0.500198 V\n0.002724 0.498826 0.500863 V\n0.502626 0.501951 0.499061 V\n0.255574 0.248119 0.500723 V\n0.253206 0.753665 0.500467 V\n0.753804 0.250592 0.997172 V\n0.745905 0.246268 0.499758 V\n0.754451 0.748925 0.500220 V\n0.110950 0.095538 0.254330 V\n0.104138 0.090026 0.750354 V\n0.103915 0.586637 0.250313 V\n0.103479 0.588060 0.748739 V\n0.611651 0.096908 0.255311 V\n0.603704 0.089626 0.748935 V\n0.604344 0.586545 0.250278 V\n0.602913 0.587643 0.748749 V\n0.354178 0.413635 0.250651 V\n0.354495 0.409965 0.750702 V\n0.361741 0.909793 0.255595 V\n0.353401 0.911139 0.749148 V\n0.854231 0.413867 0.250971 V\n0.854378 0.410301 0.749854 V\n0.860738 0.909525 0.254726 V\n0.853503 0.910987 0.749209 V\n0.002966 0.997832 0.994572 Cr\n0.006554 0.498056 0.997409 Cr\n0.499784 0.995415 0.993588 Cr\n0.504575 0.997482 0.500681 Cr\n0.502995 0.498542 0.997430 Cr\n0.255168 0.250168 0.996779 Cr\n0.251402 0.746933 0.993378 Cr\n0.751433 0.746258 0.993339 Cr\n0.121603 0.114215 0.489579 O\n0.122445 0.123781 0.983054 O\n0.129606 0.622338 0.490173 O\n0.123193 0.614730 0.983089 O\n0.630656 0.124160 0.489072 O\n0.628078 0.128314 0.987344 O\n0.623344 0.613022 0.489298 O\n0.625705 0.617534 0.983767 O\n0.136486 0.380124 0.011657 O\n0.145087 0.374536 0.511340 O\n0.132314 0.871472 0.002525 O\n0.133115 0.883887 0.512241 O\n0.639549 0.372896 0.007553 O\n0.640360 0.383369 0.511597 O\n0.631300 0.874156 0.002313 O\n0.642386 0.872027 0.511606 O\n0.371642 0.125333 0.489622 O\n0.373451 0.119859 0.983252 O\n0.381632 0.612127 0.489220 O\n0.368201 0.616107 0.983389 O\n0.881387 0.115497 0.490030 O\n0.869628 0.126857 0.986563 O\n0.873867 0.626372 0.489371 O\n0.870541 0.612862 0.983957 O\n0.384961 0.378619 0.011676 O\n0.396992 0.387745 0.511872 O\n0.379256 0.875523 0.002922 O\n0.381379 0.873000 0.511401 O\n0.880780 0.375162 0.007666 O\n0.895682 0.387590 0.511504 O\n0.877985 0.873555 0.002402 O\n0.891471 0.889040 0.511478 O\n0.074901 0.096455 0.141659 O\n0.081437 0.098210 0.640138 O\n0.081453 0.585858 0.139825 O\n0.081405 0.597514 0.638656 O\n0.576310 0.096588 0.142807 O\n0.582137 0.097529 0.638883 O\n0.583649 0.585945 0.140028 O\n0.581698 0.597953 0.639172 O\n0.443432 0.402803 0.360778 O\n0.441795 0.398246 0.857548 O\n0.447196 0.897265 0.364205 O\n0.441661 0.900386 0.856006 O\n0.944067 0.404683 0.360906 O\n0.940223 0.397661 0.856538 O\n0.946027 0.897932 0.363856 O\n0.939939 0.900904 0.856274 O\n0.333200 0.302927 0.141132 O\n0.331917 0.291264 0.641140 O\n0.326465 0.796217 0.143757 O\n0.331287 0.790697 0.640024 O\n0.832188 0.303087 0.140191 O\n0.832652 0.293487 0.638298 O\n0.826130 0.796216 0.142976 O\n0.831912 0.791082 0.640207 O\n0.197195 0.216173 0.362011 O\n0.191390 0.209620 0.856780 O\n0.190525 0.707395 0.359729 O\n0.190162 0.706667 0.855139 O\n0.698381 0.217445 0.365004 O\n0.690407 0.208376 0.856801 O\n0.692979 0.707274 0.358906 O\n0.690586 0.705990 0.855074 O\n0.449612 0.059795 0.263692 O\n0.432762 0.060212 0.748859 O\n0.433094 0.563873 0.252310 O\n0.432320 0.559255 0.749220 O\n0.948875 0.058959 0.263503 O\n0.932457 0.060521 0.749217 O\n0.932435 0.563321 0.251431 O\n0.932775 0.559588 0.749653 O\n0.183287 0.438082 0.252512 O\n0.182425 0.439323 0.749423 O\n0.199195 0.954766 0.263581 O\n0.182435 0.940122 0.749465 O\n0.683302 0.437341 0.252226 O\n0.682830 0.438838 0.748862 O\n0.698937 0.955429 0.263628 O\n0.682019 0.940479 0.749387 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-K-Na-O-V",
"density": 3.485881486557248,
"density_atomic": 0.08129124936844871,
"volume": 1771.4083756706318,
"volume_molar": 7.408104570646877,
"formula_full": "K4 Na28 V24 Cr8 O80",
"formula_reduced": "KNa7V6Cr2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1051.87875134,
"energy_per_atom": -7.304713550972222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -940.12675134,
"band_gap": 0.0339999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.806664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.703000Z",
"spacegroup": 1
},
{
"id": "mp-1201285",
"created_at": "2022-09-04T14:41:45.147103Z",
"structure_string": "Cd4 H64 C16 S16 N40 O24\n1.0\n9.368804 0.000000 0.000000\n0.000000 13.102730 0.000000\n0.000000 0.572547 16.151892\nCd H C S N O\n4 64 16 16 40 24\ndirect\n0.538013 0.745708 0.546832 Cd\n0.038013 0.254292 0.953168 Cd\n0.461987 0.254292 0.453168 Cd\n0.961987 0.745708 0.046832 Cd\n0.166546 0.718923 0.723356 H\n0.666546 0.281077 0.776644 H\n0.833454 0.281077 0.276644 H\n0.333454 0.718923 0.223356 H\n0.330410 0.782426 0.732775 H\n0.830410 0.217574 0.767225 H\n0.669590 0.217574 0.267225 H\n0.169590 0.782426 0.232775 H\n0.155300 0.550335 0.687215 H\n0.655300 0.449665 0.812785 H\n0.844700 0.449665 0.312785 H\n0.344700 0.550335 0.187215 H\n0.314807 0.488164 0.659898 H\n0.814807 0.511836 0.840102 H\n0.685193 0.511836 0.340102 H\n0.185193 0.488164 0.159898 H\n0.479669 0.884103 0.288024 H\n0.979669 0.115897 0.211976 H\n0.520331 0.115897 0.711976 H\n0.020331 0.884103 0.788024 H\n0.420142 0.811914 0.376825 H\n0.920142 0.188086 0.123175 H\n0.579858 0.188086 0.623175 H\n0.079858 0.811914 0.876825 H\n0.699556 0.849626 0.229790 H\n0.199556 0.150374 0.270210 H\n0.300444 0.150374 0.770210 H\n0.800444 0.849626 0.729790 H\n0.817646 0.767517 0.282301 H\n0.317646 0.232483 0.217699 H\n0.182354 0.232483 0.717699 H\n0.682354 0.767517 0.782301 H\n0.804956 0.996503 0.387384 H\n0.304956 0.003497 0.112616 H\n0.195044 0.003497 0.612616 H\n0.695044 0.996503 0.887384 H\n0.631264 0.009797 0.427260 H\n0.131264 0.990203 0.072740 H\n0.368736 0.990203 0.572740 H\n0.868736 0.009797 0.927260 H\n0.965666 0.893702 0.461086 H\n0.465666 0.106298 0.038914 H\n0.034334 0.106298 0.538914 H\n0.534334 0.893702 0.961086 H\n0.923772 0.848015 0.562598 H\n0.423772 0.151985 0.937402 H\n0.076228 0.151985 0.437402 H\n0.576228 0.848015 0.062598 H\n0.057252 0.564934 0.411797 H\n0.557252 0.435066 0.088203 H\n0.942748 0.435066 0.588203 H\n0.442748 0.564934 0.911797 H\n0.012681 0.677475 0.461539 H\n0.512681 0.322525 0.038461 H\n0.987319 0.322525 0.538461 H\n0.487319 0.677475 0.961539 H\n0.288508 0.510467 0.409190 H\n0.788508 0.489533 0.090810 H\n0.711492 0.489533 0.590810 H\n0.211492 0.510467 0.909190 H\n0.427133 0.598323 0.426665 H\n0.927133 0.401677 0.073335 H\n0.572867 0.401677 0.573335 H\n0.072867 0.598323 0.926665 H\n0.341059 0.634243 0.695537 C\n0.841059 0.365757 0.804463 C\n0.658941 0.365757 0.304463 C\n0.158941 0.634243 0.195537 C\n0.621389 0.778907 0.336408 C\n0.121389 0.221093 0.163592 C\n0.378611 0.221093 0.663592 C\n0.878611 0.778907 0.836408 C\n0.768292 0.931705 0.503818 C\n0.268292 0.068295 0.996182 C\n0.231708 0.068295 0.496182 C\n0.731708 0.931705 0.003818 C\n0.226296 0.648623 0.453526 C\n0.726296 0.351377 0.046474 C\n0.773704 0.351377 0.546474 C\n0.273704 0.648623 0.953526 C\n0.524967 0.633341 0.678912 S\n0.024967 0.366659 0.821088 S\n0.475033 0.366659 0.321088 S\n0.975033 0.633341 0.178912 S\n0.664974 0.687092 0.412543 S\n0.164974 0.312908 0.087457 S\n0.335026 0.312908 0.587457 S\n0.835026 0.687092 0.912543 S\n0.645102 0.918413 0.584542 S\n0.145102 0.081587 0.915458 S\n0.354898 0.081587 0.415458 S\n0.854898 0.918413 0.084542 S\n0.272865 0.764705 0.493053 S\n0.772865 0.235295 0.006947 S\n0.727135 0.235295 0.506947 S\n0.227135 0.764705 0.993053 S\n0.275648 0.715915 0.724085 N\n0.775648 0.284085 0.775915 N\n0.724352 0.284085 0.275915 N\n0.224352 0.715915 0.224085 N\n0.265044 0.551093 0.680971 N\n0.765044 0.448907 0.819029 N\n0.734956 0.448907 0.319029 N\n0.234956 0.551093 0.180971 N\n0.495492 0.825796 0.331872 N\n0.995492 0.174204 0.168128 N\n0.504508 0.174204 0.668128 N\n0.004508 0.825796 0.831872 N\n0.720445 0.801901 0.279467 N\n0.220445 0.198099 0.220533 N\n0.279555 0.198099 0.720533 N\n0.779555 0.801901 0.779467 N\n0.733169 0.984518 0.434730 N\n0.233169 0.015482 0.065270 N\n0.266831 0.015482 0.565270 N\n0.766831 0.984518 0.934730 N\n0.898668 0.892733 0.511553 N\n0.398668 0.107267 0.988447 N\n0.101332 0.107267 0.488447 N\n0.601332 0.892733 0.011553 N\n0.087615 0.625779 0.445928 N\n0.587615 0.374221 0.054072 N\n0.912385 0.374221 0.554072 N\n0.412385 0.625779 0.945928 N\n0.321427 0.579832 0.429573 N\n0.821427 0.420168 0.070427 N\n0.678573 0.420168 0.570427 N\n0.178573 0.579832 0.929573 N\n0.917497 0.637086 0.630756 N\n0.417497 0.362914 0.869244 N\n0.082503 0.362914 0.369244 N\n0.582503 0.637086 0.130756 N\n0.459796 0.940872 0.794034 N\n0.959796 0.059128 0.705966 N\n0.540204 0.059128 0.205966 N\n0.040204 0.940872 0.294034 N\n0.811242 0.632389 0.582541 O\n0.311242 0.367611 0.917459 O\n0.188758 0.367611 0.417459 O\n0.688758 0.632389 0.082541 O\n0.977578 0.721357 0.643766 O\n0.477578 0.278643 0.856234 O\n0.022422 0.278643 0.356234 O\n0.522422 0.721357 0.143766 O\n0.964135 0.554647 0.665972 O\n0.464135 0.445353 0.834028 O\n0.035865 0.445353 0.334028 O\n0.535865 0.554647 0.165972 O\n0.523585 0.025656 0.805669 O\n0.023585 0.974344 0.694331 O\n0.476415 0.974344 0.194331 O\n0.976415 0.025656 0.305669 O\n0.386252 0.929970 0.729255 O\n0.886252 0.070030 0.770745 O\n0.613748 0.070030 0.270745 O\n0.113748 0.929970 0.229255 O\n0.471212 0.868266 0.847289 O\n0.971212 0.131734 0.652711 O\n0.528788 0.131734 0.152711 O\n0.028788 0.868266 0.347289 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cd-H-N-O-S",
"density": 1.8120080689523945,
"density_atomic": 0.0827131386109273,
"volume": 1982.7563402162305,
"volume_molar": 7.280754739978407,
"formula_full": "Cd4 H64 C16 S16 N40 O24",
"formula_reduced": "CdH16C4S4(N5O3)2",
"formula_anonymous": "AB4C4D6E10F16",
"energy": -979.02428813,
"energy_per_atom": -5.969660293475609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -940.04828813,
"band_gap": 3.1371,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005959,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.031000Z",
"spacegroup": 14
},
{
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