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{
"id": "mp-560160",
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"structure_string": "Li8 U20 Mo4 O76\n1.0\n20.259262 0.000000 0.000000\n0.000000 8.008432 0.000000\n0.000000 0.249696 10.218705\nLi U Mo O\n8 20 4 76\ndirect\n0.881555 0.743801 0.168027 Li\n0.393208 0.706509 0.338273 Li\n0.618445 0.743801 0.668027 Li\n0.606792 0.293491 0.661727 Li\n0.118445 0.256199 0.831973 Li\n0.381555 0.256199 0.331973 Li\n0.893208 0.293491 0.161727 Li\n0.106792 0.706509 0.838273 Li\n0.253373 0.720946 0.592559 U\n0.640202 0.026932 0.184969 U\n0.859798 0.026932 0.684969 U\n0.246627 0.720946 0.092559 U\n0.363967 0.481909 0.818989 U\n0.764198 0.770934 0.439407 U\n0.136033 0.481909 0.318989 U\n0.753373 0.279054 0.907441 U\n0.500000 0.500000 0.500000 U\n0.359798 0.973068 0.815031 U\n0.863967 0.518091 0.681011 U\n0.636033 0.518091 0.181011 U\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 U\n0.140202 0.973068 0.315031 U\n0.264198 0.229066 0.060593 U\n0.746627 0.279054 0.407441 U\n0.500000 0.000000 0.500000 U\n0.235802 0.229066 0.560593 U\n0.735802 0.770934 0.939407 U\n0.987931 0.206174 0.467923 Mo\n0.012069 0.793826 0.532077 Mo\n0.512069 0.206174 0.967923 Mo\n0.487931 0.793826 0.032077 Mo\n0.431427 0.453678 0.381114 O\n0.199562 0.938688 0.467346 O\n0.450525 0.367851 0.957190 O\n0.662632 0.771021 0.835420 O\n0.030754 0.747492 0.975712 O\n0.802848 0.491133 0.530902 O\n0.781878 0.990376 0.828796 O\n0.163090 0.227294 0.367170 O\n0.944944 0.972363 0.540490 O\n0.064326 0.067969 0.881987 O\n0.449395 0.780948 0.182642 O\n0.568573 0.546322 0.618886 O\n0.444944 0.027637 0.959510 O\n0.426341 0.457016 0.681834 O\n0.530754 0.252508 0.524288 O\n0.337368 0.228979 0.164580 O\n0.215083 0.445659 0.169959 O\n0.718122 0.990376 0.328796 O\n0.300438 0.938688 0.967346 O\n0.055056 0.027637 0.459510 O\n0.926341 0.542984 0.818166 O\n0.070622 0.718156 0.405947 O\n0.715083 0.554341 0.330041 O\n0.469246 0.747492 0.475712 O\n0.195094 0.234041 0.946931 O\n0.935674 0.932031 0.118013 O\n0.315561 0.713669 0.206304 O\n0.684439 0.286331 0.793696 O\n0.549475 0.632149 0.042810 O\n0.429378 0.718156 0.905947 O\n0.820817 0.272287 0.024929 O\n0.284917 0.445659 0.669959 O\n0.950525 0.632149 0.542810 O\n0.179183 0.727713 0.975071 O\n0.550605 0.219052 0.817358 O\n0.804906 0.765959 0.053069 O\n0.699562 0.061312 0.032654 O\n0.422705 0.015535 0.679280 O\n0.336910 0.227294 0.867170 O\n0.695094 0.765959 0.553069 O\n0.218122 0.009624 0.171204 O\n0.697152 0.491133 0.030902 O\n0.949395 0.219052 0.317358 O\n0.931427 0.546322 0.118886 O\n0.073659 0.457016 0.181834 O\n0.077295 0.015535 0.179280 O\n0.922705 0.984465 0.820720 O\n0.663090 0.772706 0.132830 O\n0.435674 0.067969 0.381987 O\n0.573659 0.542984 0.318166 O\n0.050605 0.780948 0.682642 O\n0.049475 0.367851 0.457190 O\n0.330287 0.725385 0.751079 O\n0.320817 0.727713 0.475071 O\n0.837368 0.771021 0.335420 O\n0.929378 0.281844 0.594053 O\n0.830287 0.274615 0.748921 O\n0.304906 0.234041 0.446931 O\n0.302848 0.508867 0.969098 O\n0.815561 0.286331 0.293696 O\n0.197152 0.508867 0.469098 O\n0.169713 0.725385 0.251079 O\n0.184439 0.713669 0.706304 O\n0.555056 0.972363 0.040490 O\n0.577295 0.984465 0.320720 O\n0.564326 0.932031 0.618013 O\n0.669713 0.274615 0.248921 O\n0.281878 0.009624 0.671204 O\n0.800438 0.061312 0.532654 O\n0.162632 0.228979 0.664580 O\n0.068573 0.453678 0.881114 O\n0.836910 0.772706 0.632830 O\n0.570622 0.281844 0.094053 O\n0.679183 0.272287 0.524929 O\n0.784917 0.554341 0.830041 O\n0.969246 0.252508 0.024288 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Li",
"U",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O-U",
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"density_atomic": 0.06514135385303896,
"volume": 1657.9329966591047,
"volume_molar": 9.244727663453462,
"formula_full": "Li8 U20 Mo4 O76",
"formula_reduced": "Li2U5MoO19",
"formula_anonymous": "AB2C5D19",
"energy": -1010.5651865,
"energy_per_atom": -9.357085060185184,
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"updated_at": "2021-11-28T01:34:25.359000Z",
"spacegroup": 14
},
{
"id": "mp-1110851",
"created_at": "2022-09-04T14:39:27.788563Z",
"structure_string": "K2 Ag1 Bi1 F6\n1.0\n6.620623 -0.000000 -0.000000\n3.310312 5.733627 -0.000000\n3.310312 1.911209 5.405716\nK Ag Bi F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.241489 0.758511 0.241489 F\n0.758511 0.758511 0.241489 F\n0.758511 0.241489 0.758511 F\n0.758511 0.241489 0.241489 F\n0.241489 0.758511 0.758511 F\n0.241489 0.241489 0.758511 F\n",
"nsites": 10,
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"elements": [
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"Bi",
"F"
],
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"density": 4.1192272296372,
"density_atomic": 0.04873247622014873,
"volume": 205.2019674687789,
"volume_molar": 12.357551323259273,
"formula_full": "K2 Ag1 Bi1 F6",
"formula_reduced": "K2AgBiF6",
"formula_anonymous": "ABC2D6",
"energy": -45.54583531,
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"updated_at": "2021-11-28T01:34:34.382000Z",
"spacegroup": 225
},
{
"id": "mp-1392855",
"created_at": "2022-09-04T14:39:27.796036Z",
"structure_string": "Ca1 Mn4 O8\n1.0\n1.537327 6.951480 0.000000\n-1.537327 6.951480 0.000000\n0.000000 6.441820 6.939555\nCa Mn O\n1 4 8\ndirect\n0.592315 0.592315 0.892103 Ca\n0.364876 0.364876 0.443338 Mn\n0.856809 0.856809 0.784682 Mn\n0.170844 0.170844 0.155228 Mn\n0.656821 0.656821 0.494234 Mn\n0.154353 0.154353 0.370941 O\n0.551375 0.551375 0.239229 O\n0.470681 0.470681 0.703872 O\n0.860068 0.860068 0.577998 O\n0.851635 0.851635 0.319242 O\n0.209499 0.209499 0.910037 O\n0.165848 0.165848 0.641182 O\n0.798557 0.798557 0.037270 O\n",
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"elements": [
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"Mn",
"O"
],
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"density": 4.341903570942291,
"density_atomic": 0.08764723139954456,
"volume": 148.3218556070392,
"volume_molar": 6.870885324999887,
"formula_full": "Ca1 Mn4 O8",
"formula_reduced": "CaMn4O8",
"formula_anonymous": "AB4C8",
"energy": -105.29724439000002,
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"updated_at": "2021-11-28T01:34:30.358000Z",
"spacegroup": 8
},
{
"id": "mp-1193603",
"created_at": "2022-09-04T14:39:27.798702Z",
"structure_string": "Pr8 Mg10 Ge12\n1.0\n2.242539 -10.074435 0.000000\n2.242539 10.074435 0.000000\n0.000000 0.000000 16.072644\nPr Mg Ge\n8 10 12\ndirect\n0.013387 0.986613 0.763820 Pr\n0.986613 0.013387 0.263820 Pr\n0.033359 0.966641 0.500914 Pr\n0.966641 0.033359 0.000914 Pr\n0.164553 0.835447 0.962664 Pr\n0.835447 0.164553 0.462664 Pr\n0.174766 0.825234 0.322320 Pr\n0.825234 0.174766 0.822320 Pr\n0.154785 0.845215 0.641827 Mg\n0.845215 0.154785 0.141827 Mg\n0.302871 0.697129 0.645212 Mg\n0.697129 0.302871 0.145212 Mg\n0.339859 0.660141 0.997958 Mg\n0.660141 0.339859 0.497958 Mg\n0.441991 0.558009 0.595606 Mg\n0.558009 0.441991 0.095606 Mg\n0.650115 0.349885 0.786146 Mg\n0.349885 0.650115 0.286146 Mg\n0.113598 0.886402 0.146110 Ge\n0.886402 0.113598 0.646110 Ge\n0.226032 0.773968 0.786326 Ge\n0.773968 0.226032 0.286326 Ge\n0.232250 0.767750 0.499595 Ge\n0.767750 0.232250 0.999595 Ge\n0.432923 0.567077 0.863504 Ge\n0.567077 0.432923 0.363504 Ge\n0.555386 0.444614 0.914186 Ge\n0.444614 0.555386 0.414186 Ge\n0.572146 0.427854 0.638271 Ge\n0.427854 0.572146 0.138271 Ge\n",
"nsites": 30,
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"elements": [
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],
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"volume": 726.2364205227539,
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"formula_full": "Pr8 Mg10 Ge12",
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"formula_anonymous": "A4B5C6",
"energy": -127.82570574000002,
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"spacegroup": 36
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{
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"created_at": "2022-09-04T14:39:27.804150Z",
"structure_string": "K4 Pt2 I12\n1.0\n7.758946 0.000000 0.000000\n0.000000 7.758946 0.000000\n0.000000 0.000000 12.042981\nK Pt I\n4 2 12\ndirect\n0.500000 0.000000 0.750000 K\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.000000 0.500000 0.250000 K\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.708441 0.194206 0.000000 I\n0.694206 0.208441 0.500000 I\n0.305794 0.791559 0.500000 I\n0.291559 0.805794 0.000000 I\n0.791559 0.694206 0.500000 I\n0.208441 0.305794 0.500000 I\n0.000000 0.000000 0.225107 I\n0.500000 0.500000 0.274893 I\n0.000000 0.000000 0.774893 I\n0.500000 0.500000 0.725107 I\n0.805794 0.708441 0.000000 I\n0.194206 0.291559 0.000000 I\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "I-K-Pt",
"density": 4.739769225037975,
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"volume": 725.0024259977038,
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"formula_full": "K4 Pt2 I12",
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"energy": -53.05332782,
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"updated_at": "2021-11-28T01:34:34.478000Z",
"spacegroup": 128
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{
"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",
"nsites": 96,
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],
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"density": 2.239614795293155,
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"volume": 1119.18520118719,
"volume_molar": 7.0207196021439335,
"formula_full": "Ag8 H48 C24 N12 Cl4",
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"updated_at": "2021-11-28T01:34:31.808000Z",
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},
{
"id": "mp-1233350",
"created_at": "2022-09-04T14:39:27.812359Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O10\n1.0\n0.000006 0.057324 5.839374\n0.000029 5.845135 0.055720\n-8.409508 2.951157 2.947485\nSr Ca Mn Ga O\n4 1 2 2 10\ndirect\n0.093670 0.600039 0.808317 Sr\n0.906330 0.399961 0.191683 Sr\n0.597939 0.091576 0.808323 Sr\n0.402061 0.908424 0.191677 Sr\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.662315 0.666751 0.499989 Ga\n0.337685 0.333249 0.500011 Ga\n0.258545 0.258496 0.982943 O\n0.248874 0.748874 0.002216 O\n0.751126 0.251126 0.997784 O\n0.741455 0.741504 0.017057 O\n0.699534 0.706848 0.681021 O\n0.300466 0.293152 0.318979 O\n0.119551 0.112076 0.681036 O\n0.880449 0.887924 0.318964 O\n0.328278 0.667493 0.499994 O\n0.671722 0.332507 0.500006 O\n",
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"elements": [
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],
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