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{
"id": "mp-1201812",
"created_at": "2022-09-04T14:47:25.521229Z",
"structure_string": "Ag8 H32 C8 S8 N16 Cl8\n1.0\n7.504746 0.000000 0.000000\n0.000000 8.603257 0.000000\n0.000000 0.000000 16.940594\nAg H C S N Cl\n8 32 8 8 16 8\ndirect\n0.339970 0.330039 0.207270 Ag\n0.160030 0.830039 0.792730 Ag\n0.839970 0.669961 0.292730 Ag\n0.660030 0.169961 0.707270 Ag\n0.660030 0.669961 0.792730 Ag\n0.839970 0.169961 0.207270 Ag\n0.160030 0.330039 0.707270 Ag\n0.339970 0.830039 0.292730 Ag\n0.609162 0.148018 0.453452 H\n0.890838 0.648018 0.546548 H\n0.109162 0.851982 0.046548 H\n0.390838 0.351982 0.953452 H\n0.390838 0.851982 0.546548 H\n0.109162 0.351982 0.453452 H\n0.890838 0.148018 0.953452 H\n0.609162 0.648018 0.046548 H\n0.646830 0.098665 0.354717 H\n0.853170 0.598665 0.645283 H\n0.146830 0.901335 0.145283 H\n0.353170 0.401335 0.854717 H\n0.353170 0.901335 0.645283 H\n0.146830 0.401335 0.354717 H\n0.853170 0.098665 0.854717 H\n0.646830 0.598665 0.145283 H\n0.633228 0.393980 0.495059 H\n0.866772 0.893980 0.504941 H\n0.133228 0.606020 0.004941 H\n0.366772 0.106020 0.995059 H\n0.366772 0.606020 0.504941 H\n0.133228 0.106020 0.495059 H\n0.866772 0.393980 0.995059 H\n0.633228 0.893980 0.004941 H\n0.660139 0.549266 0.427194 H\n0.839861 0.049266 0.572806 H\n0.160139 0.450734 0.072806 H\n0.339861 0.950734 0.927194 H\n0.339861 0.450734 0.572806 H\n0.160139 0.950734 0.427194 H\n0.839861 0.549266 0.927194 H\n0.660139 0.049266 0.072806 H\n0.668333 0.329819 0.380709 C\n0.831667 0.829819 0.619291 C\n0.168333 0.670181 0.119291 C\n0.331667 0.170181 0.880709 C\n0.331667 0.670181 0.619291 C\n0.168333 0.170181 0.380709 C\n0.831667 0.329819 0.880709 C\n0.668333 0.829819 0.119291 C\n0.704154 0.390787 0.284252 S\n0.795846 0.890787 0.715748 S\n0.204154 0.609213 0.215748 S\n0.295846 0.109213 0.784252 S\n0.295846 0.609213 0.715748 S\n0.204154 0.109213 0.284252 S\n0.795846 0.390787 0.784252 S\n0.704154 0.890787 0.215748 S\n0.652738 0.179356 0.398344 N\n0.847262 0.679356 0.601656 N\n0.152738 0.820644 0.101656 N\n0.347262 0.320644 0.898344 N\n0.347262 0.820644 0.601656 N\n0.152738 0.320644 0.398344 N\n0.847262 0.179356 0.898344 N\n0.652738 0.679356 0.101656 N\n0.653993 0.432741 0.438733 N\n0.846007 0.932741 0.561267 N\n0.153993 0.567259 0.061267 N\n0.346007 0.067259 0.938733 N\n0.346007 0.567259 0.561267 N\n0.153993 0.067259 0.438733 N\n0.846007 0.432741 0.938733 N\n0.653993 0.932741 0.061267 N\n0.526835 0.301275 0.081624 Cl\n0.973165 0.801275 0.918376 Cl\n0.026835 0.698725 0.418376 Cl\n0.473165 0.198725 0.581624 Cl\n0.473165 0.698725 0.918376 Cl\n0.026835 0.198725 0.081624 Cl\n0.973165 0.301275 0.581624 Cl\n0.526835 0.801275 0.418376 Cl\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ag",
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"C",
"S",
"N",
"Cl"
],
"chemical_system": "Ag-C-Cl-H-N-S",
"density": 2.6652099577724595,
"density_atomic": 0.07314126346702195,
"volume": 1093.7738317313938,
"volume_molar": 8.23357496786376,
"formula_full": "Ag8 H32 C8 S8 N16 Cl8",
"formula_reduced": "AgH4CSN2Cl",
"formula_anonymous": "ABCDE2F4",
"energy": -425.24353189,
"energy_per_atom": -5.3155441486249995,
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"energy_uncorrected": -410.53153189,
"band_gap": 2.6044,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.337000Z",
"spacegroup": 61
},
{
"id": "mp-567645",
"created_at": "2022-09-04T14:39:27.805407Z",
"structure_string": "Ag8 H48 C24 N12 Cl4\n1.0\n9.043541 0.000000 0.000000\n0.000000 9.051577 0.000000\n0.000000 0.000000 13.672225\nAg H C N Cl\n8 48 24 12 4\ndirect\n0.053378 0.861206 0.639520 Ag\n0.428120 0.411288 0.244888 Ag\n0.071880 0.911288 0.244888 Ag\n0.928120 0.088712 0.744888 Ag\n0.946622 0.138794 0.139520 Ag\n0.446622 0.361206 0.639520 Ag\n0.553378 0.638794 0.139520 Ag\n0.571880 0.588712 0.744888 Ag\n0.987812 0.239636 0.390598 H\n0.929096 0.468756 0.607465 H\n0.012188 0.760364 0.890598 H\n0.636841 0.897141 0.958650 H\n0.596761 0.138097 0.540195 H\n0.764116 0.495035 0.536212 H\n0.487812 0.260364 0.890598 H\n0.164885 0.434016 0.526048 H\n0.687442 0.769794 0.449842 H\n0.096761 0.361903 0.040195 H\n0.049103 0.532767 0.799514 H\n0.583152 0.137367 0.363697 H\n0.863159 0.397141 0.958650 H\n0.776782 0.495002 0.359800 H\n0.977424 0.241299 0.521377 H\n0.450897 0.032767 0.799514 H\n0.735884 0.995035 0.536212 H\n0.235884 0.504965 0.036212 H\n0.429096 0.031244 0.107465 H\n0.674192 0.067370 0.895214 H\n0.903239 0.638097 0.540195 H\n0.950897 0.467233 0.299514 H\n0.325808 0.932630 0.395214 H\n0.083152 0.362633 0.863697 H\n0.403239 0.861903 0.040195 H\n0.223218 0.504998 0.859800 H\n0.264116 0.004965 0.036212 H\n0.335115 0.934016 0.526048 H\n0.022576 0.758701 0.021377 H\n0.416848 0.862633 0.863697 H\n0.664885 0.065984 0.026048 H\n0.363159 0.102859 0.458650 H\n0.825808 0.567370 0.895214 H\n0.070904 0.531244 0.107465 H\n0.312558 0.230206 0.949842 H\n0.916848 0.637367 0.363697 H\n0.276782 0.004998 0.859800 H\n0.136841 0.602859 0.458650 H\n0.835115 0.565984 0.026048 H\n0.174192 0.432630 0.395214 H\n0.723218 0.995002 0.359800 H\n0.512188 0.739636 0.390598 H\n0.522576 0.741299 0.521377 H\n0.570904 0.968756 0.607465 H\n0.549103 0.967233 0.299514 H\n0.812558 0.269794 0.449842 H\n0.187442 0.730206 0.949842 H\n0.477424 0.258701 0.021377 H\n0.067926 0.711821 0.953936 C\n0.382801 0.981304 0.041259 C\n0.395646 0.981790 0.862266 C\n0.120861 0.482861 0.458881 C\n0.342231 0.639716 0.232785 C\n0.604354 0.018210 0.362266 C\n0.432074 0.211821 0.953936 C\n0.617199 0.018696 0.541259 C\n0.870435 0.812299 0.195143 C\n0.932074 0.288179 0.453936 C\n0.882801 0.518696 0.541259 C\n0.842231 0.860284 0.732785 C\n0.879139 0.517139 0.958881 C\n0.629565 0.312299 0.195143 C\n0.104354 0.481790 0.862266 C\n0.370435 0.687701 0.695143 C\n0.620861 0.017139 0.958881 C\n0.129565 0.187701 0.695143 C\n0.567926 0.788179 0.453936 C\n0.117199 0.481304 0.041259 C\n0.379139 0.982861 0.458881 C\n0.657769 0.360284 0.732785 C\n0.157769 0.139716 0.232785 C\n0.895646 0.518210 0.362266 C\n0.238166 0.240346 0.246265 N\n0.258039 0.741831 0.671185 N\n0.761834 0.759654 0.746265 N\n0.457992 0.048129 0.954050 N\n0.738166 0.259654 0.746265 N\n0.758039 0.758169 0.171185 N\n0.042008 0.548129 0.954050 N\n0.542008 0.951871 0.454050 N\n0.261834 0.740346 0.246265 N\n0.741961 0.258169 0.171185 N\n0.957992 0.451871 0.454050 N\n0.241961 0.241831 0.671185 N\n0.503849 0.398531 0.456438 Cl\n0.003849 0.101469 0.956438 Cl\n0.996151 0.898531 0.456438 Cl\n0.496151 0.601469 0.956438 Cl\n",
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"elements": [
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"chemical_system": "Ag-C-Cl-H-N",
"density": 2.239614795293155,
"density_atomic": 0.08577668816400251,
"volume": 1119.18520118719,
"volume_molar": 7.0207196021439335,
"formula_full": "Ag8 H48 C24 N12 Cl4",
"formula_reduced": "Ag2H12C6N3Cl",
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"energy": -525.9351143,
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"updated_at": "2021-11-28T01:34:31.808000Z",
"spacegroup": 33
},
{
"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",
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"elements": [
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"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",
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"energy": -795.6327034799999,
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"updated_at": "2021-11-28T01:38:02.369000Z",
"spacegroup": 14
},
{
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"updated_at": "2021-11-28T01:34:37.542000Z",
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}
]
}