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{
"id": "mp-1202066",
"created_at": "2022-09-04T14:47:19.717133Z",
"structure_string": "Ag8 H64 C16 S16 Br8 N32\n1.0\n6.215998 0.000000 0.000000\n0.000000 8.590120 0.000000\n-1.817837 0.000000 38.531734\nAg H C S Br N\n8 64 16 16 8 32\ndirect\n0.710080 0.809844 0.591705 Ag\n0.289920 0.309844 0.908295 Ag\n0.289920 0.190156 0.408295 Ag\n0.710080 0.690156 0.091705 Ag\n0.378524 0.748870 0.656662 Ag\n0.621476 0.248870 0.843338 Ag\n0.621476 0.251130 0.343338 Ag\n0.378524 0.751130 0.156662 Ag\n0.352846 0.990683 0.787161 H\n0.647154 0.490683 0.712839 H\n0.647154 0.009317 0.212839 H\n0.352846 0.509317 0.287161 H\n0.618389 0.988170 0.773759 H\n0.381611 0.488170 0.726241 H\n0.381611 0.011830 0.226241 H\n0.618389 0.511830 0.273759 H\n0.078275 0.896876 0.752843 H\n0.921725 0.396876 0.747157 H\n0.921725 0.103124 0.247157 H\n0.078275 0.603124 0.252843 H\n0.122650 0.821672 0.711413 H\n0.877350 0.321672 0.788587 H\n0.877350 0.178328 0.288587 H\n0.122650 0.678328 0.211413 H\n0.018693 0.461309 0.579716 H\n0.981307 0.961309 0.920284 H\n0.981307 0.538691 0.420284 H\n0.018693 0.038691 0.079716 H\n0.113256 0.494668 0.622720 H\n0.886744 0.994668 0.877280 H\n0.886744 0.505332 0.377280 H\n0.113256 0.005332 0.122720 H\n0.262909 0.460128 0.534725 H\n0.737091 0.960128 0.965275 H\n0.737091 0.539872 0.465275 H\n0.262909 0.039872 0.034725 H\n0.527489 0.524039 0.544625 H\n0.472511 0.024039 0.955375 H\n0.472511 0.475961 0.455375 H\n0.527489 0.975961 0.044625 H\n0.854190 0.273382 0.649715 H\n0.145810 0.773382 0.850285 H\n0.145810 0.726618 0.350285 H\n0.854190 0.226618 0.149715 H\n0.744937 0.126666 0.621869 H\n0.255063 0.626666 0.878131 H\n0.255063 0.873334 0.378131 H\n0.744937 0.373334 0.121869 H\n0.186395 0.249195 0.675065 H\n0.813605 0.749195 0.824935 H\n0.813605 0.750805 0.324935 H\n0.186395 0.250805 0.175065 H\n0.336190 0.074715 0.670742 H\n0.663810 0.574715 0.829258 H\n0.663810 0.925285 0.329258 H\n0.336190 0.425285 0.170742 H\n0.767685 0.231117 0.493316 H\n0.232315 0.731117 0.006684 H\n0.232315 0.768883 0.506684 H\n0.767685 0.268883 0.993316 H\n0.497566 0.193631 0.502342 H\n0.502434 0.693631 0.997658 H\n0.502434 0.806369 0.497658 H\n0.497566 0.306369 0.002342 H\n0.039514 0.156360 0.530016 H\n0.960486 0.656360 0.969984 H\n0.960486 0.843640 0.469984 H\n0.039514 0.343640 0.030016 H\n0.991082 0.060094 0.568986 H\n0.008918 0.560094 0.931014 H\n0.008918 0.939906 0.431014 H\n0.991082 0.439906 0.068986 H\n0.390661 0.905111 0.738102 C\n0.609339 0.405111 0.761898 C\n0.609339 0.094889 0.261898 C\n0.390661 0.594889 0.238102 C\n0.340500 0.509674 0.586317 C\n0.659500 0.009674 0.913683 C\n0.659500 0.490326 0.413683 C\n0.340500 0.990326 0.086317 C\n0.042832 0.080330 0.644524 C\n0.957168 0.580330 0.855476 C\n0.957168 0.919670 0.355476 C\n0.042832 0.419670 0.144524 C\n0.721300 0.124899 0.540039 C\n0.278700 0.624899 0.959961 C\n0.278700 0.875101 0.459961 C\n0.721300 0.375101 0.040039 C\n0.572321 0.875444 0.706557 S\n0.427679 0.375444 0.793443 S\n0.427679 0.124556 0.293443 S\n0.572321 0.624556 0.206557 S\n0.549056 0.560407 0.616023 S\n0.450944 0.060407 0.883977 S\n0.450944 0.439593 0.383977 S\n0.549056 0.939593 0.116023 S\n0.067536 0.899968 0.625311 S\n0.932464 0.399968 0.874689 S\n0.932464 0.100032 0.374689 S\n0.067536 0.600032 0.125311 S\n0.533371 0.055982 0.567568 S\n0.466629 0.555982 0.932432 S\n0.466629 0.944018 0.432432 S\n0.533371 0.444018 0.067568 S\n0.848826 0.675202 0.525896 Br\n0.151174 0.175202 0.974104 Br\n0.151174 0.324798 0.474104 Br\n0.848826 0.824798 0.025896 Br\n0.038761 0.509279 0.685791 Br\n0.961239 0.009279 0.814209 Br\n0.961239 0.490721 0.314209 Br\n0.038761 0.990721 0.185791 Br\n0.460054 0.961923 0.768960 N\n0.539946 0.461923 0.731040 N\n0.539946 0.038077 0.231040 N\n0.460054 0.538077 0.268960 N\n0.180027 0.875615 0.733379 N\n0.819973 0.375615 0.766621 N\n0.819973 0.124385 0.266621 N\n0.180027 0.624385 0.233379 N\n0.144731 0.479278 0.597162 N\n0.855269 0.979278 0.902838 N\n0.855269 0.520722 0.402838 N\n0.144731 0.020722 0.097162 N\n0.379194 0.494481 0.552852 N\n0.620806 0.994481 0.947148 N\n0.620806 0.505519 0.447148 N\n0.379194 0.005519 0.052852 N\n0.862908 0.164344 0.639340 N\n0.137092 0.664344 0.860660 N\n0.137092 0.835656 0.360660 N\n0.862908 0.335656 0.139340 N\n0.203672 0.140837 0.664278 N\n0.796328 0.640837 0.835722 N\n0.796328 0.859163 0.335722 N\n0.203672 0.359163 0.164278 N\n0.657181 0.188580 0.509686 N\n0.342819 0.688580 0.990314 N\n0.342819 0.811420 0.490314 N\n0.657181 0.311420 0.009686 N\n0.933913 0.122037 0.548000 N\n0.066087 0.622037 0.952000 N\n0.066087 0.877963 0.452000 N\n0.933913 0.377963 0.048000 N\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Ag-Br-C-H-N-S",
"density": 2.195366997811742,
"density_atomic": 0.06998965322787241,
"volume": 2057.4469704995477,
"volume_molar": 8.604330043461003,
"formula_full": "Ag8 H64 C16 S16 Br8 N32",
"formula_reduced": "AgH8C2S2BrN4",
"formula_anonymous": "ABC2D2E4F8",
"energy": -795.6327034799999,
"energy_per_atom": -5.525227107499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -771.76070348,
"band_gap": 2.9647,
"is_gap_direct": true,
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"total_magnetization": 0.02328,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.369000Z",
"spacegroup": 14
},
{
"id": "mp-1202929",
"created_at": "2022-09-04T14:47:17.304148Z",
"structure_string": "Ag8 H64 C16 S16 N32 Cl8\n1.0\n6.129217 0.000000 0.000000\n0.000000 8.555988 0.000000\n-1.997600 0.000000 37.190603\nAg H C S N Cl\n8 64 16 16 32 8\ndirect\n0.716761 0.811763 0.591380 Ag\n0.283239 0.311763 0.908620 Ag\n0.283239 0.188237 0.408620 Ag\n0.716761 0.688237 0.091380 Ag\n0.399102 0.752909 0.657856 Ag\n0.600898 0.252909 0.842144 Ag\n0.600898 0.247091 0.342144 Ag\n0.399102 0.747091 0.157856 Ag\n0.326659 0.963129 0.794073 H\n0.673341 0.463129 0.705927 H\n0.673341 0.036871 0.205927 H\n0.326659 0.536871 0.294073 H\n0.600138 0.968151 0.782723 H\n0.399862 0.468151 0.717277 H\n0.399862 0.031849 0.217277 H\n0.600138 0.531849 0.282723 H\n0.060950 0.871444 0.755005 H\n0.939050 0.371444 0.744995 H\n0.939050 0.128556 0.244995 H\n0.060950 0.628556 0.255005 H\n0.120123 0.801320 0.712519 H\n0.879877 0.301320 0.787481 H\n0.879877 0.198680 0.287481 H\n0.120123 0.698680 0.212519 H\n0.017293 0.472522 0.579051 H\n0.982707 0.972522 0.920949 H\n0.982707 0.527478 0.420949 H\n0.017293 0.027478 0.079051 H\n0.114551 0.498685 0.623824 H\n0.885449 0.998685 0.876176 H\n0.885449 0.501315 0.376176 H\n0.114551 0.001315 0.123824 H\n0.264922 0.461169 0.532154 H\n0.735078 0.961169 0.967846 H\n0.735078 0.538831 0.467846 H\n0.264922 0.038831 0.032154 H\n0.533725 0.524379 0.542297 H\n0.466275 0.024379 0.957703 H\n0.466275 0.475621 0.457703 H\n0.533725 0.975621 0.042297 H\n0.869727 0.276565 0.651153 H\n0.130273 0.776565 0.848847 H\n0.130273 0.723435 0.348847 H\n0.869727 0.223435 0.151153 H\n0.755326 0.130102 0.622353 H\n0.244674 0.630102 0.877647 H\n0.244674 0.869898 0.377647 H\n0.755326 0.369898 0.122353 H\n0.200464 0.249674 0.678352 H\n0.799536 0.749674 0.821648 H\n0.799536 0.750326 0.321648 H\n0.200464 0.250326 0.178352 H\n0.351160 0.073145 0.675282 H\n0.648840 0.573145 0.824718 H\n0.648840 0.926855 0.324718 H\n0.351160 0.426855 0.175282 H\n0.777496 0.243753 0.490902 H\n0.222504 0.743753 0.009098 H\n0.222504 0.756247 0.509098 H\n0.777496 0.256247 0.990902 H\n0.503899 0.209612 0.500282 H\n0.496101 0.709612 0.999718 H\n0.496101 0.790388 0.499718 H\n0.503899 0.290388 0.000282 H\n0.054432 0.154404 0.527249 H\n0.945568 0.654404 0.972751 H\n0.945568 0.845596 0.472751 H\n0.054432 0.345596 0.027249 H\n0.008734 0.051954 0.566900 H\n0.991266 0.551954 0.933100 H\n0.991266 0.948046 0.433100 H\n0.008734 0.448046 0.066900 H\n0.383704 0.883471 0.743454 C\n0.616296 0.383471 0.756546 C\n0.616296 0.116529 0.256546 C\n0.383704 0.616529 0.243454 C\n0.344959 0.513749 0.585603 C\n0.655041 0.013749 0.914397 C\n0.655041 0.486251 0.414397 C\n0.344959 0.986251 0.085603 C\n0.055109 0.079597 0.646889 C\n0.944891 0.579596 0.853111 C\n0.944891 0.920404 0.353111 C\n0.055109 0.420403 0.146889 C\n0.731995 0.127094 0.538080 C\n0.268005 0.627094 0.961920 C\n0.268005 0.872906 0.461920 C\n0.731995 0.372906 0.038080 C\n0.580151 0.863446 0.712543 S\n0.419849 0.363446 0.787457 S\n0.419849 0.136554 0.287457 S\n0.580151 0.636554 0.212543 S\n0.560894 0.559924 0.616096 S\n0.439106 0.059924 0.883904 S\n0.439106 0.440076 0.383904 S\n0.560894 0.940076 0.116096 S\n0.077907 0.897567 0.627133 S\n0.922093 0.397567 0.872867 S\n0.922093 0.102433 0.372867 S\n0.077907 0.602433 0.127133 S\n0.540893 0.057239 0.566287 S\n0.459107 0.557239 0.933713 S\n0.459107 0.942761 0.433713 S\n0.540893 0.442761 0.066287 S\n0.443093 0.933706 0.776601 N\n0.556907 0.433706 0.723399 N\n0.556907 0.066294 0.223399 N\n0.443093 0.566294 0.276601 N\n0.172171 0.851816 0.736103 N\n0.827829 0.351816 0.763897 N\n0.827829 0.148184 0.263897 N\n0.172171 0.648184 0.236103 N\n0.145783 0.487585 0.597108 N\n0.854217 0.987585 0.902892 N\n0.854217 0.512415 0.402892 N\n0.145783 0.012415 0.097108 N\n0.381892 0.498149 0.550937 N\n0.618108 0.998149 0.949063 N\n0.618108 0.501851 0.449063 N\n0.381892 0.001851 0.050937 N\n0.874227 0.165529 0.640938 N\n0.125773 0.665529 0.859062 N\n0.125773 0.834471 0.359062 N\n0.874227 0.334471 0.140938 N\n0.217673 0.139291 0.667888 N\n0.782327 0.639291 0.832112 N\n0.782327 0.860709 0.332112 N\n0.217673 0.360709 0.167888 N\n0.665863 0.201775 0.507929 N\n0.334137 0.701775 0.992071 N\n0.334137 0.798225 0.492071 N\n0.665863 0.298225 0.007929 N\n0.948142 0.114171 0.545321 N\n0.051858 0.614171 0.954679 N\n0.051858 0.885829 0.454679 N\n0.948142 0.385829 0.045321 N\n0.841801 0.671779 0.525362 Cl\n0.158199 0.171779 0.974638 Cl\n0.158199 0.328221 0.474638 Cl\n0.841801 0.828221 0.025362 Cl\n0.051961 0.491347 0.684394 Cl\n0.948039 0.991347 0.815606 Cl\n0.948039 0.508653 0.315606 Cl\n0.051961 0.008653 0.184394 Cl\n",
"nsites": 144,
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"elements": [
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"N",
"Cl"
],
"chemical_system": "Ag-C-Cl-H-N-S",
"density": 2.0131709213225357,
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"volume": 1950.3312713296991,
"volume_molar": 8.15636766984528,
"formula_full": "Ag8 H64 C16 S16 N32 Cl8",
"formula_reduced": "AgH8C2S2N4Cl",
"formula_anonymous": "ABC2D2E4F8",
"energy": -800.671885,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:04.404000Z",
"spacegroup": 14
},
{
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