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{
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"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O32 F4\n1.0\n10.370537 0.000000 0.000000\n0.000000 7.440066 0.000000\n0.000000 3.615018 10.405167\nNa Ca Zr Nb Si O F\n4 8 2 2 8 32 4\ndirect\n0.827378 0.687513 0.881605 Na\n0.327378 0.312487 0.118395 Na\n0.672260 0.551903 0.632319 Na\n0.172260 0.448097 0.367681 Na\n0.559125 0.445638 0.349009 Ca\n0.059125 0.554362 0.650991 Ca\n0.943600 0.301247 0.158144 Ca\n0.443600 0.698753 0.841856 Ca\n0.944326 0.795499 0.150167 Ca\n0.444326 0.204501 0.849833 Ca\n0.176639 0.946076 0.368573 Ca\n0.676639 0.053924 0.631427 Ca\n0.544026 0.949433 0.339884 Zr\n0.044026 0.050567 0.660116 Zr\n0.304768 0.826535 0.118910 Nb\n0.804768 0.173465 0.881090 Nb\n0.872376 0.437856 0.439267 Si\n0.372376 0.562144 0.560733 Si\n0.629570 0.797378 0.083864 Si\n0.129570 0.202622 0.916136 Si\n0.872015 0.875103 0.433662 Si\n0.372015 0.124897 0.566338 Si\n0.624415 0.365270 0.073378 Si\n0.124415 0.634730 0.926622 Si\n0.723968 0.927376 0.458420 O\n0.223968 0.072624 0.541580 O\n0.975174 0.907269 0.538491 O\n0.475174 0.092731 0.461509 O\n0.761644 0.308898 0.021019 O\n0.261644 0.691102 0.978981 O\n0.883613 0.638760 0.476792 O\n0.383613 0.361240 0.523208 O\n0.729696 0.351289 0.487325 O\n0.229696 0.648711 0.512675 O\n0.900511 0.483854 0.287602 O\n0.400511 0.516146 0.712398 O\n0.375187 0.965369 0.244331 O\n0.875187 0.034631 0.755669 O\n0.932080 0.976443 0.291564 O\n0.432080 0.023557 0.708436 O\n0.595874 0.229448 0.221811 O\n0.095874 0.770552 0.778189 O\n0.630552 0.786878 0.234730 O\n0.130552 0.213122 0.765270 O\n0.002401 0.615469 0.021300 O\n0.502401 0.384531 0.978700 O\n0.652335 0.576429 0.089024 O\n0.152335 0.423571 0.910976 O\n0.156795 0.770958 0.219084 O\n0.656795 0.229042 0.780916 O\n0.493912 0.680830 0.473578 O\n0.993912 0.319170 0.526422 O\n0.759632 0.905734 0.010827 O\n0.259632 0.094266 0.989173 O\n0.494097 0.877184 0.009042 O\n0.994097 0.122816 0.990958 O\n0.649733 0.744934 0.760277 F\n0.149733 0.255066 0.239723 F\n0.379298 0.545095 0.225365 F\n0.879298 0.454905 0.774635 F\n",
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"updated_at": "2021-11-28T01:38:16.545000Z",
"spacegroup": 4
},
{
"id": "mp-651106",
"created_at": "2022-09-04T14:47:43.107592Z",
"structure_string": "Fe4 Sb8 W4 C32 Se8 O32 F48\n1.0\n12.485123 0.000000 0.000000\n0.000000 12.238160 0.000000\n0.000000 0.711817 15.409656\nFe Sb W C Se O F\n4 8 4 32 8 32 48\ndirect\n0.461473 0.620837 0.688734 Fe\n0.961473 0.879163 0.311266 Fe\n0.038527 0.120837 0.688734 Fe\n0.538527 0.379163 0.311266 Fe\n0.527536 0.195965 0.608862 Sb\n0.768350 0.520238 0.053978 Sb\n0.972464 0.695965 0.608862 Sb\n0.231650 0.479762 0.946022 Sb\n0.472464 0.804035 0.391138 Sb\n0.268350 0.979762 0.946022 Sb\n0.027536 0.304035 0.391138 Sb\n0.731650 0.020238 0.053978 Sb\n0.080600 0.720120 0.214854 W\n0.580600 0.779880 0.785146 W\n0.919400 0.279880 0.785146 W\n0.419400 0.220120 0.214854 W\n0.354860 0.372681 0.237214 C\n0.158930 0.078542 0.631813 C\n0.170171 0.655562 0.322116 C\n0.944295 0.443836 0.820523 C\n0.030590 0.989762 0.751125 C\n0.765835 0.295752 0.844760 C\n0.544078 0.727354 0.915554 C\n0.530590 0.510238 0.248875 C\n0.341070 0.578542 0.631813 C\n0.044078 0.772646 0.084446 C\n0.265835 0.204248 0.155240 C\n0.645140 0.627319 0.762786 C\n0.555705 0.943836 0.820523 C\n0.444295 0.056164 0.179477 C\n0.055705 0.556164 0.179477 C\n0.947649 0.086392 0.600767 C\n0.841070 0.921458 0.368187 C\n0.658930 0.421458 0.368187 C\n0.829829 0.344438 0.677884 C\n0.234165 0.704248 0.155240 C\n0.145140 0.872681 0.237214 C\n0.734165 0.795752 0.844760 C\n0.969410 0.010238 0.248875 C\n0.329829 0.155562 0.322116 C\n0.670171 0.844438 0.677884 C\n0.447649 0.413608 0.399233 C\n0.455922 0.272646 0.084446 C\n0.552351 0.586392 0.600767 C\n0.854860 0.127319 0.762786 C\n0.052351 0.913608 0.399233 C\n0.955922 0.227354 0.915554 C\n0.469410 0.489762 0.751125 C\n0.371352 0.732626 0.788149 Se\n0.438106 0.812968 0.657846 Se\n0.938106 0.687032 0.342154 Se\n0.871352 0.767374 0.211851 Se\n0.628648 0.267374 0.211851 Se\n0.561894 0.187032 0.342154 Se\n0.061894 0.312968 0.657846 Se\n0.128648 0.232626 0.788149 Se\n0.316904 0.698975 0.124111 O\n0.475460 0.298981 0.014208 O\n0.521848 0.591314 0.209672 O\n0.951450 0.533197 0.838425 O\n0.478152 0.408686 0.790328 O\n0.701527 0.552059 0.757991 O\n0.021848 0.908686 0.790328 O\n0.975460 0.201019 0.985792 O\n0.279744 0.118439 0.378277 O\n0.613438 0.566956 0.548485 O\n0.734628 0.449949 0.402286 O\n0.720256 0.881561 0.621723 O\n0.886562 0.066956 0.548485 O\n0.183096 0.198975 0.124111 O\n0.548550 0.033197 0.838425 O\n0.220256 0.618439 0.378277 O\n0.234628 0.050051 0.597714 O\n0.765372 0.949949 0.402286 O\n0.816904 0.801025 0.875889 O\n0.451450 0.966803 0.161575 O\n0.113438 0.933044 0.451515 O\n0.779744 0.381561 0.621723 O\n0.798473 0.052059 0.757991 O\n0.298473 0.447941 0.242009 O\n0.265372 0.550051 0.597714 O\n0.048550 0.466803 0.161575 O\n0.386562 0.433044 0.451515 O\n0.978152 0.091314 0.209672 O\n0.524540 0.701019 0.985792 O\n0.201527 0.947941 0.242009 O\n0.683096 0.301025 0.875889 O\n0.024540 0.798981 0.014208 O\n0.444349 0.176871 0.504609 F\n0.832820 0.393586 0.006146 F\n0.472384 0.959824 0.366534 F\n0.294853 0.350881 0.901622 F\n0.205147 0.850881 0.901622 F\n0.346463 0.813902 0.462913 F\n0.135141 0.059087 0.928516 F\n0.308097 0.025712 0.829187 F\n0.555651 0.823129 0.495391 F\n0.167180 0.606414 0.993854 F\n0.027616 0.459824 0.366534 F\n0.618511 0.215581 0.707916 F\n0.705147 0.649119 0.098378 F\n0.794853 0.149119 0.098378 F\n0.027490 0.147424 0.413594 F\n0.191903 0.525712 0.829187 F\n0.055651 0.676871 0.504609 F\n0.723185 0.565521 0.938094 F\n0.901443 0.597844 0.038768 F\n0.846463 0.686098 0.537087 F\n0.400719 0.208623 0.677855 F\n0.691903 0.974288 0.170813 F\n0.472510 0.647424 0.413594 F\n0.599281 0.791377 0.322145 F\n0.808097 0.474288 0.170813 F\n0.776815 0.065521 0.938094 F\n0.098557 0.402156 0.961232 F\n0.653537 0.186098 0.537087 F\n0.864859 0.940913 0.071484 F\n0.118511 0.284419 0.292084 F\n0.223185 0.934479 0.061906 F\n0.332820 0.106414 0.993854 F\n0.099281 0.708623 0.677855 F\n0.944349 0.323129 0.495391 F\n0.381489 0.784419 0.292084 F\n0.667180 0.893586 0.006146 F\n0.635141 0.440913 0.071484 F\n0.598557 0.097844 0.038768 F\n0.276815 0.434479 0.061906 F\n0.153537 0.313902 0.462913 F\n0.401443 0.902156 0.961232 F\n0.527616 0.040176 0.633466 F\n0.972384 0.540176 0.633466 F\n0.881489 0.715581 0.707916 F\n0.900719 0.291377 0.322145 F\n0.364859 0.559087 0.928516 F\n0.527490 0.352576 0.586406 F\n0.972510 0.852576 0.586406 F\n",
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],
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"formula_full": "Fe4 Sb8 W4 C32 Se8 O32 F48",
"formula_reduced": "FeSb2WC8Se2(O2F3)4",
"formula_anonymous": "ABC2D2E8F8G12",
"energy": -901.17044493,
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},
{
"id": "mp-1229326",
"created_at": "2022-09-04T14:46:03.597379Z",
"structure_string": "Al16 P16 H44 C28 N8 O66 F4\n1.0\n10.878961 7.010084 -1.683873\n10.878961 -7.010084 -1.683873\n-0.009952 0.000000 -14.375272\nAl P H C N O F\n16 16 44 28 8 66 4\ndirect\n0.958051 0.365125 0.590676 Al\n0.634875 0.041949 0.909324 Al\n0.041949 0.634875 0.409324 Al\n0.365125 0.958051 0.090676 Al\n0.352577 0.137329 0.440837 Al\n0.862671 0.647423 0.059163 Al\n0.647423 0.862671 0.559163 Al\n0.137329 0.352577 0.940837 Al\n0.184509 0.984430 0.491036 Al\n0.015570 0.815491 0.008964 Al\n0.815491 0.015570 0.508964 Al\n0.984430 0.184509 0.991036 Al\n0.052104 0.267893 0.303418 Al\n0.732107 0.947896 0.196582 Al\n0.947896 0.732107 0.696582 Al\n0.267893 0.052104 0.803418 Al\n0.271950 0.043760 0.294692 P\n0.956240 0.728050 0.205308 P\n0.728050 0.956240 0.705308 P\n0.043760 0.271950 0.794692 P\n0.387296 0.956072 0.606060 P\n0.043928 0.612704 0.893940 P\n0.612704 0.043928 0.393940 P\n0.956072 0.387296 0.106060 P\n0.939340 0.178935 0.485936 P\n0.821065 0.060660 0.014064 P\n0.060660 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{
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{
"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,
"nelements": 7,
"elements": [
"Na",
"P",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-P-S",
"density": 1.7892581134555703,
"density_atomic": 0.08284564363438493,
"volume": 410.40178467378536,
"volume_molar": 7.269109751355136,
"formula_full": "Na2 P2 H10 C4 S2 N6 O8",
"formula_reduced": "NaPH5C2SN3O4",
"formula_anonymous": "ABCD2E3F4G5",
"energy": -220.25019062,
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"band_gap": 3.5108,
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"updated_at": "2021-11-28T01:37:24.876000Z",
"spacegroup": 2
},
{
"id": "mp-1195290",
"created_at": "2022-09-04T14:42:02.166147Z",
"structure_string": "Ga12 Si20 P40 H144 C48 N16 Cl44\n1.0\n-14.253279 0.000000 0.680234\n-0.021990 0.000000 -15.269059\n0.000000 -26.207070 0.000000\nGa Si P H C N Cl\n12 20 40 144 48 16 44\ndirect\n0.763005 0.859704 0.812750 Ga\n0.236995 0.640296 0.312750 Ga\n0.236995 0.140296 0.187250 Ga\n0.763005 0.359704 0.687250 Ga\n0.742777 0.709334 0.457096 Ga\n0.257223 0.790666 0.957096 Ga\n0.257223 0.290666 0.542904 Ga\n0.742777 0.209335 0.042904 Ga\n0.700795 0.608964 0.825798 Ga\n0.299205 0.891036 0.325798 Ga\n0.299205 0.391036 0.174202 Ga\n0.700795 0.108964 0.674202 Ga\n0.232926 0.743354 0.623147 Si\n0.767074 0.756646 0.123147 Si\n0.767074 0.256646 0.376853 Si\n0.232926 0.243354 0.876853 Si\n0.097500 0.561946 0.635393 Si\n0.902500 0.938054 0.135393 Si\n0.902500 0.438054 0.364607 Si\n0.097500 0.061946 0.864607 Si\n0.343504 0.703983 0.514176 Si\n0.656496 0.796017 0.014176 Si\n0.656496 0.296017 0.485824 Si\n0.343504 0.203983 0.985824 Si\n0.177199 0.950055 0.602956 Si\n0.822801 0.549945 0.102956 Si\n0.822801 0.049945 0.397044 Si\n0.177199 0.450055 0.897044 Si\n0.312392 0.764485 0.741409 Si\n0.687608 0.735515 0.241409 Si\n0.687608 0.235515 0.258591 Si\n0.312392 0.264485 0.758591 Si\n0.400370 0.716374 0.632595 P\n0.599630 0.783626 0.132595 P\n0.599630 0.283626 0.367405 P\n0.400370 0.216374 0.867405 P\n0.063798 0.766536 0.619038 P\n0.936202 0.733464 0.119038 P\n0.936202 0.233464 0.380962 P\n0.063798 0.266536 0.880962 P\n0.961052 0.794893 0.677892 P\n0.038948 0.705107 0.177892 P\n0.038948 0.205107 0.322108 P\n0.961052 0.294893 0.822108 P\n0.955793 0.765253 0.559810 P\n0.044207 0.734747 0.059810 P\n0.044207 0.234747 0.440190 P\n0.955793 0.265253 0.940190 P\n0.476508 0.597930 0.647942 P\n0.523492 0.902070 0.147942 P\n0.523492 0.402070 0.352058 P\n0.476508 0.097930 0.852058 P\n0.531806 0.795702 0.630231 P\n0.468194 0.704298 0.130231 P\n0.468194 0.204298 0.369769 P\n0.531806 0.295702 0.869769 P\n0.863255 0.717766 0.624889 P\n0.136745 0.782234 0.124889 P\n0.136745 0.282234 0.375111 P\n0.863255 0.217766 0.875111 P\n0.580088 0.693630 0.685703 P\n0.419912 0.806370 0.185703 P\n0.419912 0.306370 0.314297 P\n0.580088 0.193630 0.814297 P\n0.885436 0.858658 0.612958 P\n0.114564 0.641342 0.112958 P\n0.114564 0.141342 0.387042 P\n0.885436 0.358658 0.887042 P\n0.592170 0.669490 0.603710 P\n0.407830 0.830510 0.103710 P\n0.407830 0.330510 0.396290 P\n0.592170 0.169490 0.896290 P\n0.253014 0.534254 0.673530 H\n0.746986 0.965746 0.173530 H\n0.746986 0.465746 0.326470 H\n0.253014 0.034254 0.826470 H\n0.200881 0.438790 0.644386 H\n0.799119 0.061210 0.144386 H\n0.799119 0.561210 0.355614 H\n0.200881 0.938790 0.855614 H\n0.255390 0.520535 0.605496 H\n0.744610 0.979465 0.105496 H\n0.744610 0.479465 0.394504 H\n0.255390 0.020535 0.894504 H\n0.063671 0.532068 0.543733 H\n0.936329 0.967932 0.043733 H\n0.936329 0.467932 0.456267 H\n0.063671 0.032068 0.956267 H\n0.018801 0.447219 0.584277 H\n0.981199 0.052781 0.084277 H\n0.981199 0.552781 0.415723 H\n0.018801 0.947219 0.915723 H\n0.957080 0.544746 0.578688 H\n0.042920 0.955254 0.078688 H\n0.042920 0.455254 0.421312 H\n0.957080 0.044746 0.921312 H\n0.959570 0.571704 0.693904 H\n0.040430 0.928296 0.193904 H\n0.040430 0.428296 0.306096 H\n0.959570 0.071704 0.806096 H\n0.021297 0.475731 0.703668 H\n0.978703 0.024269 0.203668 H\n0.978703 0.524269 0.296332 H\n0.021297 0.975731 0.796332 H\n0.067451 0.577335 0.728585 H\n0.932549 0.922665 0.228585 H\n0.932549 0.422665 0.271415 H\n0.067451 0.077335 0.771415 H\n0.339677 0.940665 0.568982 H\n0.660323 0.559335 0.068982 H\n0.660323 0.059335 0.431018 H\n0.339677 0.440665 0.931018 H\n0.319925 0.044588 0.595766 H\n0.680075 0.455412 0.095766 H\n0.680075 0.955412 0.404234 H\n0.319925 0.544588 0.904234 H\n0.340621 0.955159 0.636805 H\n0.659379 0.544841 0.136805 H\n0.659379 0.044841 0.363195 H\n0.340621 0.455159 0.863195 H\n0.480950 0.810557 0.509283 H\n0.519050 0.689443 0.009283 H\n0.519050 0.189443 0.490717 H\n0.480950 0.310557 0.990717 H\n0.429442 0.790151 0.449028 H\n0.570558 0.709849 0.949028 H\n0.570558 0.209849 0.550972 H\n0.429442 0.290151 0.050972 H\n0.374139 0.861128 0.492024 H\n0.625861 0.638872 0.992024 H\n0.625861 0.138872 0.507976 H\n0.374139 0.361128 0.007976 H\n0.139049 0.735932 0.743442 H\n0.860951 0.764068 0.243442 H\n0.860951 0.264068 0.256558 H\n0.139049 0.235932 0.756558 H\n0.179685 0.797961 0.796612 H\n0.820315 0.702039 0.296612 H\n0.820315 0.202039 0.203388 H\n0.179685 0.297961 0.703388 H\n0.168515 0.850605 0.736479 H\n0.831485 0.649395 0.236479 H\n0.831485 0.149395 0.263521 H\n0.168515 0.350605 0.763521 H\n0.372134 0.544382 0.521212 H\n0.627866 0.955618 0.021212 H\n0.627866 0.455618 0.478788 H\n0.372134 0.044382 0.978788 H\n0.402381 0.588501 0.460599 H\n0.597619 0.911499 0.960599 H\n0.597619 0.411499 0.539401 H\n0.402381 0.088501 0.039401 H\n0.480422 0.607567 0.511991 H\n0.519578 0.892433 0.011991 H\n0.519578 0.392433 0.488009 H\n0.480422 0.107567 0.988009 H\n0.419882 0.651130 0.772989 H\n0.580118 0.848870 0.272989 H\n0.580118 0.348870 0.227011 H\n0.419882 0.151130 0.727011 H\n0.333207 0.676951 0.818084 H\n0.666793 0.823049 0.318084 H\n0.666793 0.323049 0.181916 H\n0.333207 0.176951 0.681916 H\n0.302103 0.607234 0.765716 H\n0.697897 0.892766 0.265716 H\n0.697897 0.392766 0.234284 H\n0.302103 0.107234 0.734284 H\n0.154900 0.990915 0.693824 H\n0.845100 0.509085 0.193824 H\n0.845100 0.009085 0.306176 H\n0.154900 0.490915 0.806176 H\n0.137559 0.080098 0.651504 H\n0.862441 0.419902 0.151504 H\n0.862441 0.919902 0.348496 H\n0.137559 0.580098 0.848496 H\n0.047291 0.997796 0.659344 H\n0.952709 0.502204 0.159344 H\n0.952709 0.002204 0.340656 H\n0.047291 0.497796 0.840656 H\n0.185453 0.757565 0.493704 H\n0.814547 0.742435 0.993704 H\n0.814547 0.242435 0.506296 H\n0.185453 0.257565 0.006296 H\n0.225789 0.686382 0.446132 H\n0.774212 0.813618 0.946132 H\n0.774212 0.313618 0.553868 H\n0.225789 0.186382 0.053868 H\n0.181223 0.640966 0.503860 H\n0.818777 0.859034 0.003860 H\n0.818777 0.359034 0.496140 H\n0.181223 0.140966 0.996140 H\n0.044557 0.962887 0.541849 H\n0.955443 0.537113 0.041849 H\n0.955443 0.037113 0.458151 H\n0.044557 0.462887 0.958151 H\n0.129701 0.050923 0.536528 H\n0.870299 0.449077 0.036528 H\n0.870299 0.949077 0.463472 H\n0.129701 0.550923 0.963472 H\n0.152732 0.947736 0.508996 H\n0.847268 0.552264 0.008996 H\n0.847268 0.052264 0.491004 H\n0.152732 0.447736 0.991004 H\n0.374396 0.919030 0.735927 H\n0.625604 0.580970 0.235927 H\n0.625604 0.080970 0.264073 H\n0.374396 0.419030 0.764073 H\n0.387718 0.873811 0.798050 H\n0.612282 0.626189 0.298050 H\n0.612282 0.126189 0.201950 H\n0.387718 0.373811 0.701950 H\n0.467078 0.847696 0.749011 H\n0.532922 0.652304 0.249011 H\n0.532922 0.152304 0.250989 H\n0.467078 0.347696 0.750989 H\n0.212951 0.509960 0.640159 C\n0.787049 0.990040 0.140159 C\n0.787049 0.490040 0.359841 C\n0.212951 0.009960 0.859841 C\n0.027573 0.518786 0.580138 C\n0.972427 0.981214 0.080138 C\n0.972427 0.481214 0.419862 C\n0.027573 0.018786 0.919862 C\n0.030276 0.546406 0.696032 C\n0.969724 0.953594 0.196032 C\n0.969724 0.453594 0.303968 C\n0.030276 0.046406 0.803968 C\n0.306507 0.973743 0.601054 C\n0.693493 0.526257 0.101054 C\n0.693493 0.026257 0.398946 C\n0.306507 0.473743 0.898946 C\n0.413347 0.801009 0.489468 C\n0.586653 0.698991 0.989468 C\n0.586653 0.198991 0.510532 C\n0.413347 0.301009 0.010532 C\n0.188217 0.789776 0.755225 C\n0.811783 0.710224 0.255225 C\n0.811783 0.210224 0.244775 C\n0.188217 0.289776 0.744775 C\n0.405763 0.601490 0.501845 C\n0.594237 0.898510 0.001845 C\n0.594237 0.398510 0.498155 C\n0.405763 0.101490 0.998155 C\n0.345502 0.665230 0.777288 C\n0.654498 0.834770 0.277288 C\n0.654498 0.334770 0.222712 C\n0.345502 0.165230 0.722712 C\n0.123764 0.009324 0.657208 C\n0.876236 0.490676 0.157208 C\n0.876236 0.990676 0.342792 C\n0.123764 0.509324 0.842792 C\n0.222326 0.696834 0.487531 C\n0.777674 0.803166 0.987531 C\n0.777674 0.303166 0.512469 C\n0.222326 0.196834 0.012469 C\n0.120252 0.979625 0.541754 C\n0.879748 0.520375 0.041754 C\n0.879748 0.020375 0.458246 C\n0.120252 0.479625 0.958246 C\n0.393315 0.860113 0.756972 C\n0.606685 0.639887 0.256972 C\n0.606685 0.139887 0.243028 C\n0.393315 0.360113 0.743028 C\n0.161450 0.832679 0.613294 N\n0.838550 0.667321 0.113294 N\n0.838550 0.167321 0.386706 N\n0.161450 0.332679 0.886706 N\n0.128369 0.677960 0.626493 N\n0.871631 0.822040 0.126493 N\n0.871631 0.322040 0.373507 N\n0.128369 0.177960 0.873507 N\n0.315139 0.743304 0.673327 N\n0.684861 0.756696 0.173327 N\n0.684861 0.256696 0.326673 N\n0.315139 0.243304 0.826673 N\n0.326196 0.718250 0.582724 N\n0.673804 0.781750 0.082724 N\n0.673804 0.281750 0.417276 N\n0.326196 0.218250 0.917276 N\n0.715423 0.818877 0.510268 Cl\n0.284577 0.681123 0.010268 Cl\n0.284577 0.181123 0.489732 Cl\n0.715423 0.318877 0.989732 Cl\n0.649259 0.752612 0.838461 Cl\n0.350741 0.747388 0.338461 Cl\n0.350741 0.247388 0.161539 Cl\n0.649259 0.252612 0.661539 Cl\n0.799580 0.620268 0.763379 Cl\n0.200420 0.879732 0.263379 Cl\n0.200420 0.379732 0.236621 Cl\n0.799580 0.120268 0.736621 Cl\n0.745931 0.868369 0.730080 Cl\n0.254069 0.631631 0.230080 Cl\n0.254069 0.131631 0.269920 Cl\n0.745931 0.368369 0.769920 Cl\n0.897925 0.817760 0.837868 Cl\n0.102075 0.682240 0.337868 Cl\n0.102075 0.182240 0.162132 Cl\n0.897925 0.317760 0.662132 Cl\n0.777482 0.595561 0.504429 Cl\n0.222518 0.904439 0.004429 Cl\n0.222518 0.404439 0.495571 Cl\n0.777482 0.095561 0.995571 Cl\n0.718227 0.974270 0.854188 Cl\n0.281773 0.525730 0.354188 Cl\n0.281773 0.025730 0.145812 Cl\n0.718227 0.474270 0.645812 Cl\n0.617598 0.677681 0.410492 Cl\n0.382402 0.822319 0.910492 Cl\n0.382402 0.322319 0.589508 Cl\n0.617598 0.177681 0.089508 Cl\n0.862056 0.748410 0.407427 Cl\n0.137944 0.751590 0.907427 Cl\n0.137944 0.251590 0.592573 Cl\n0.862056 0.248410 0.092573 Cl\n0.568596 0.539219 0.807413 Cl\n0.431404 0.960781 0.307413 Cl\n0.431404 0.460781 0.192587 Cl\n0.568596 0.039219 0.692587 Cl\n0.759087 0.571028 0.898488 Cl\n0.240913 0.928972 0.398488 Cl\n0.240913 0.428972 0.101512 Cl\n0.759087 0.071028 0.601512 Cl\n",
"nsites": 324,
"nelements": 7,
"elements": [
"Ga",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Ga-H-N-P-Si",
"density": 1.4972454468269762,
"density_atomic": 0.05680278550441748,
"volume": 5703.945627363695,
"volume_molar": 10.601840572645273,
"formula_full": "Ga12 Si20 P40 H144 C48 N16 Cl44",
"formula_reduced": "Ga3Si5P10H36C12N4Cl11",
"formula_anonymous": "A3B4C5D10E11F12G36",
"energy": -1662.5520139399998,
"energy_per_atom": -5.1313333763580244,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1635.53601394,
"band_gap": 3.1262,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.314000Z",
"spacegroup": 14
},
{
"id": "mp-1204443",
"created_at": "2022-09-04T14:44:00.852538Z",
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"updated_at": "2021-11-28T01:36:23.179000Z",
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},
{
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{
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"structure_string": "K2 Na1 Ti2 Fe7 Si8 H4 O31\n1.0\n5.309416 -0.016677 1.231050\n-0.249168 10.543245 5.117648\n0.007115 0.038363 12.078434\nK Na Ti Fe Si H O\n2 1 2 7 8 4 31\ndirect\n0.373490 0.003254 0.255522 K\n0.626510 0.996746 0.744478 K\n0.000000 0.000000 0.000000 Na\n0.493748 0.821423 0.075993 Ti\n0.506252 0.178577 0.924007 Ti\n0.566672 0.521549 0.340503 Fe\n0.433328 0.478451 0.659497 Fe\n0.154070 0.523980 0.201465 Fe\n0.845930 0.476020 0.798535 Fe\n0.707744 0.516297 0.067527 Fe\n0.292256 0.483703 0.932473 Fe\n0.000000 0.500000 0.500000 Fe\n0.798374 0.258026 0.324055 Si\n0.201626 0.741974 0.675945 Si\n0.094452 0.230882 0.726030 Si\n0.905548 0.769118 0.273970 Si\n0.925231 0.237351 0.068188 Si\n0.074769 0.762649 0.931812 Si\n0.229215 0.251935 0.454950 Si\n0.770785 0.748065 0.545050 Si\n0.327704 0.688317 0.404941 H\n0.672296 0.311683 0.595059 H\n0.386196 0.317236 0.154682 H\n0.613804 0.682764 0.845318 H\n0.850791 0.198079 0.222777 O\n0.149209 0.801921 0.777223 O\n0.222192 0.406526 0.400316 O\n0.777808 0.593474 0.599684 O\n0.477349 0.623359 0.165343 O\n0.522651 0.376641 0.834657 O\n0.095430 0.388386 0.666770 O\n0.904570 0.611614 0.333230 O\n0.013554 0.198719 0.411109 O\n0.986446 0.801281 0.588891 O\n0.323269 0.598074 0.461581 O\n0.676731 0.401926 0.538419 O\n0.702111 0.174454 0.042805 O\n0.297889 0.825546 0.957195 O\n0.192466 0.172279 0.044737 O\n0.807534 0.827721 0.955263 O\n0.057528 0.607946 0.014897 O\n0.942472 0.392054 0.985103 O\n0.183547 0.827183 0.197000 O\n0.816453 0.172817 0.803000 O\n0.373873 0.408721 0.116930 O\n0.626127 0.591279 0.883070 O\n0.310549 0.173684 0.805354 O\n0.689451 0.826316 0.194646 O\n0.815499 0.412394 0.258563 O\n0.184501 0.587606 0.741437 O\n0.161618 0.187398 0.608223 O\n0.838382 0.812602 0.391777 O\n0.500000 0.000000 0.000000 O\n0.511700 0.204514 0.410793 O\n0.488300 0.795486 0.589207 O\n",
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{
"id": "mp-721059",
"created_at": "2022-09-04T14:42:03.280926Z",
"structure_string": "H32 Au4 C8 S8 N16 Cl4 O16\n1.0\n7.289496 0.000000 0.000000\n0.000000 8.457809 0.000000\n0.000000 0.000000 18.127932\nH Au C S N Cl O\n32 4 8 8 16 4 16\ndirect\n0.872582 0.519488 0.092509 H\n0.872582 0.480512 0.407491 H\n0.627418 0.480512 0.592509 H\n0.627418 0.519488 0.907491 H\n0.127418 0.480512 0.907491 H\n0.127418 0.519488 0.592509 H\n0.372582 0.519488 0.407491 H\n0.372582 0.480512 0.092509 H\n0.742399 0.457408 0.167928 H\n0.742399 0.542592 0.332072 H\n0.757601 0.542592 0.667928 H\n0.757601 0.457408 0.832072 H\n0.257601 0.542592 0.832072 H\n0.257601 0.457408 0.667928 H\n0.242399 0.457408 0.332072 H\n0.242399 0.542592 0.167928 H\n0.890765 0.789319 0.064455 H\n0.890765 0.210681 0.435545 H\n0.609235 0.210681 0.564455 H\n0.609235 0.789319 0.935545 H\n0.109235 0.210681 0.935545 H\n0.109235 0.789319 0.564455 H\n0.390765 0.789319 0.435545 H\n0.390765 0.210681 0.064455 H\n0.766513 0.927129 0.116152 H\n0.766513 0.072871 0.383848 H\n0.733487 0.072871 0.616152 H\n0.733487 0.927129 0.883848 H\n0.233487 0.072871 0.883848 H\n0.233487 0.927129 0.616152 H\n0.266513 0.927129 0.383848 H\n0.266513 0.072871 0.116152 H\n0.601706 0.000000 0.250000 Au\n0.898294 0.000000 0.750000 Au\n0.398294 0.000000 0.750000 Au\n0.101706 0.000000 0.250000 Au\n0.740211 0.697247 0.149877 C\n0.740211 0.302753 0.350123 C\n0.759789 0.302753 0.649877 C\n0.759789 0.697247 0.850123 C\n0.259789 0.302753 0.850123 C\n0.259789 0.697247 0.649877 C\n0.240211 0.697247 0.350123 C\n0.240211 0.302753 0.149877 C\n0.593618 0.731920 0.223424 S\n0.593618 0.268080 0.276576 S\n0.906382 0.268080 0.723424 S\n0.906382 0.731920 0.776576 S\n0.406382 0.268080 0.776576 S\n0.406382 0.731920 0.723424 S\n0.093618 0.731920 0.276576 S\n0.093618 0.268080 0.223424 S\n0.788177 0.547504 0.135523 N\n0.788177 0.452496 0.364477 N\n0.711823 0.452496 0.635523 N\n0.711823 0.547504 0.864477 N\n0.211823 0.452496 0.864477 N\n0.211823 0.547504 0.635523 N\n0.288177 0.547504 0.364477 N\n0.288177 0.452496 0.135523 N\n0.803338 0.812612 0.107094 N\n0.803338 0.187388 0.392906 N\n0.696662 0.187388 0.607094 N\n0.696662 0.812612 0.892906 N\n0.196662 0.187388 0.892906 N\n0.196662 0.812612 0.607094 N\n0.303338 0.812612 0.392906 N\n0.303338 0.187388 0.107094 N\n0.750000 0.762765 0.500000 Cl\n0.750000 0.237235 0.000000 Cl\n0.250000 0.237235 0.500000 Cl\n0.250000 0.762765 0.000000 Cl\n0.585800 0.662583 0.506745 O\n0.585800 0.337417 0.993255 O\n0.914200 0.337417 0.006745 O\n0.914200 0.662583 0.493255 O\n0.414200 0.337417 0.493255 O\n0.414200 0.662583 0.006745 O\n0.085800 0.662583 0.993255 O\n0.085800 0.337417 0.506745 O\n0.729282 0.860136 0.434403 O\n0.729282 0.139864 0.065597 O\n0.770718 0.139864 0.934403 O\n0.770718 0.860136 0.565597 O\n0.270718 0.139864 0.565597 O\n0.270718 0.860136 0.934403 O\n0.229282 0.860136 0.065597 O\n0.229282 0.139864 0.434403 O\n",
"nsites": 88,
"nelements": 7,
"elements": [
"H",
"Au",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Au-C-Cl-H-N-O-S",
"density": 2.666378056598836,
"density_atomic": 0.07873703079552158,
"volume": 1117.6443804254463,
"volume_molar": 7.6484224756193475,
"formula_full": "H32 Au4 C8 S8 N16 Cl4 O16",
"formula_reduced": "H8AuC2S2N4ClO4",
"formula_anonymous": "ABC2D2E4F4G8",
"energy": -490.90293331,
"energy_per_atom": -5.578442423977273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -467.65493331,
"band_gap": 3.3284,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006522,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.510000Z",
"spacegroup": 54
}
]
}