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{
"id": "mp-1203976",
"created_at": "2022-09-04T14:42:50.615958Z",
"structure_string": "Cd2 Re4 H52 C12 S12 N24 O18\n1.0\n7.277366 7.917524 0.000000\n-7.277366 7.917524 0.000000\n0.000000 5.777380 13.988666\nCd Re H C S N O\n2 4 52 12 12 24 18\ndirect\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.001181 0.336727 0.640361 Re\n0.663273 0.998819 0.859639 Re\n0.998819 0.663273 0.359639 Re\n0.336727 0.001181 0.140361 Re\n0.817441 0.990104 0.099140 H\n0.009896 0.182559 0.400860 H\n0.182559 0.009896 0.900860 H\n0.990104 0.817441 0.599140 H\n0.845882 0.030167 0.196677 H\n0.969833 0.154118 0.303323 H\n0.154118 0.969833 0.803323 H\n0.030167 0.845882 0.696677 H\n0.885566 0.122270 0.947095 H\n0.877730 0.114434 0.552905 H\n0.114434 0.877730 0.052905 H\n0.122270 0.885566 0.447095 H\n0.982500 0.256053 0.925012 H\n0.743947 0.017500 0.574988 H\n0.017500 0.743947 0.074988 H\n0.256053 0.982500 0.425012 H\n0.412535 0.715367 0.851045 H\n0.284633 0.587465 0.648955 H\n0.587465 0.284633 0.148955 H\n0.715367 0.412535 0.351045 H\n0.280463 0.617556 0.868689 H\n0.382444 0.719537 0.631311 H\n0.719537 0.382444 0.131311 H\n0.617556 0.280463 0.368689 H\n0.483151 0.717538 0.983060 H\n0.282462 0.516850 0.516940 H\n0.516850 0.282462 0.016940 H\n0.717538 0.483150 0.483060 H\n0.401158 0.625137 0.098587 H\n0.374863 0.598842 0.401413 H\n0.598842 0.374863 0.901413 H\n0.625137 0.401158 0.598587 H\n0.376695 0.203214 0.773496 H\n0.796786 0.623305 0.726504 H\n0.623305 0.796786 0.226504 H\n0.203214 0.376695 0.273496 H\n0.277557 0.301769 0.708163 H\n0.698231 0.722443 0.791837 H\n0.722443 0.698231 0.291837 H\n0.301769 0.277557 0.208163 H\n0.359931 0.210200 0.926330 H\n0.789800 0.640069 0.573670 H\n0.640069 0.789800 0.073670 H\n0.210200 0.359931 0.426330 H\n0.265747 0.331260 0.972471 H\n0.668740 0.734253 0.527529 H\n0.734253 0.668740 0.027529 H\n0.331260 0.265747 0.472471 H\n0.287479 0.604931 0.275265 H\n0.395069 0.712521 0.224735 H\n0.712521 0.395069 0.724735 H\n0.604931 0.287479 0.775265 H\n0.924337 0.153871 0.065139 C\n0.846129 0.075663 0.434861 C\n0.075663 0.846129 0.934861 C\n0.153871 0.924337 0.565139 C\n0.329001 0.610261 0.990716 C\n0.389739 0.670999 0.509284 C\n0.670999 0.389739 0.009284 C\n0.610261 0.329001 0.490716 C\n0.257424 0.328968 0.839741 C\n0.671032 0.742576 0.660259 C\n0.742576 0.671032 0.160259 C\n0.328968 0.257424 0.339741 C\n0.992612 0.251740 0.110724 S\n0.748260 0.007388 0.389276 S\n0.007388 0.748260 0.889276 S\n0.251740 0.992612 0.610724 S\n0.210022 0.502523 0.066190 S\n0.497477 0.789978 0.433810 S\n0.789978 0.497477 0.933810 S\n0.502523 0.210022 0.566190 S\n0.151460 0.457074 0.824228 S\n0.542926 0.848540 0.675772 S\n0.848540 0.542926 0.175772 S\n0.457074 0.151460 0.324228 S\n0.857128 0.049704 0.125160 N\n0.950296 0.142872 0.374840 N\n0.142872 0.950296 0.874840 N\n0.049704 0.857128 0.625161 N\n0.937365 0.174619 0.971733 N\n0.825381 0.062635 0.528267 N\n0.062635 0.825381 0.028267 N\n0.174619 0.937365 0.471733 N\n0.341799 0.652019 0.896634 N\n0.347981 0.658201 0.603366 N\n0.658201 0.347981 0.103366 N\n0.652019 0.341799 0.396634 N\n0.412630 0.651825 0.026585 N\n0.348175 0.587370 0.473415 N\n0.587370 0.348175 0.973415 N\n0.651825 0.412630 0.526585 N\n0.301194 0.267082 0.771151 N\n0.732918 0.698806 0.728849 N\n0.698806 0.732918 0.228849 N\n0.267082 0.301194 0.271151 N\n0.298080 0.287311 0.918543 N\n0.712689 0.701920 0.581457 N\n0.701920 0.712689 0.081457 N\n0.287311 0.298080 0.418543 N\n0.162653 0.391981 0.601761 O\n0.608019 0.837347 0.898239 O\n0.837347 0.608019 0.398239 O\n0.391981 0.162653 0.101761 O\n0.974825 0.225936 0.752446 O\n0.774064 0.025175 0.747554 O\n0.025175 0.774064 0.247554 O\n0.225936 0.974825 0.252446 O\n0.975350 0.261269 0.558349 O\n0.738731 0.024650 0.941651 O\n0.024650 0.738731 0.441651 O\n0.261269 0.975350 0.058349 O\n0.889863 0.466711 0.648510 O\n0.533289 0.110137 0.851490 O\n0.110137 0.533289 0.351490 O\n0.466711 0.889863 0.148510 O\n0.381435 0.618565 0.250000 O\n0.618565 0.381435 0.750000 O\n",
"nsites": 124,
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"elements": [
"Cd",
"Re",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cd-H-N-O-Re-S",
"density": 2.240591439151732,
"density_atomic": 0.07692221523269825,
"volume": 1612.0180577858584,
"volume_molar": 7.828870686813108,
"formula_full": "Cd2 Re4 H52 C12 S12 N24 O18",
"formula_reduced": "CdRe2H26C6S6(N4O3)3",
"formula_anonymous": "AB2C6D6E9F12G26",
"energy": -769.28096687,
"energy_per_atom": -6.2038787650806455,
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"formation_energy": null,
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"energy_uncorrected": -742.21496687,
"band_gap": 2.5258000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1259783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.092000Z",
"spacegroup": 15
},
{
"id": "mp-1201024",
"created_at": "2022-09-04T14:42:59.693383Z",
"structure_string": "Sb8 H4 C4 S4 Cl24 O20 F12\n1.0\n10.021826 0.000000 0.000000\n0.000000 9.624809 0.000000\n0.000000 5.558286 17.353246\nSb H C S Cl O F\n8 4 4 4 24 20 12\ndirect\n0.719126 0.223900 0.539887 Sb\n0.780874 0.223900 0.039887 Sb\n0.280874 0.776100 0.460113 Sb\n0.219126 0.776100 0.960113 Sb\n0.952853 0.142984 0.667926 Sb\n0.547147 0.142984 0.167926 Sb\n0.047147 0.857016 0.332074 Sb\n0.452853 0.857016 0.832074 Sb\n0.991660 0.269270 0.505984 H\n0.508340 0.269270 0.005984 H\n0.008340 0.730730 0.494016 H\n0.491660 0.730730 0.994016 H\n0.713677 0.531876 0.679547 C\n0.786323 0.531876 0.179547 C\n0.286323 0.468124 0.320453 C\n0.213677 0.468124 0.820453 C\n0.836764 0.503209 0.606911 S\n0.663236 0.503209 0.106911 S\n0.163236 0.496791 0.393089 S\n0.336764 0.496791 0.893089 S\n0.936480 0.116514 0.798890 Cl\n0.563520 0.116514 0.298890 Cl\n0.063520 0.883486 0.201110 Cl\n0.436480 0.883486 0.701110 Cl\n0.736737 0.357654 0.409547 Cl\n0.763263 0.357654 0.909547 Cl\n0.263263 0.642346 0.590453 Cl\n0.236737 0.642346 0.090453 Cl\n0.177981 0.208040 0.651263 Cl\n0.322019 0.208040 0.151263 Cl\n0.822019 0.791960 0.348737 Cl\n0.677981 0.791960 0.848737 Cl\n0.695678 0.997150 0.519920 Cl\n0.804322 0.997150 0.019920 Cl\n0.304322 0.002850 0.480080 Cl\n0.195678 0.002850 0.980080 Cl\n0.494528 0.272052 0.556167 Cl\n0.005472 0.272052 0.056167 Cl\n0.505472 0.727948 0.443833 Cl\n0.994528 0.727948 0.943833 Cl\n0.983120 0.899060 0.675725 Cl\n0.516880 0.899060 0.175725 Cl\n0.016880 0.100940 0.324275 Cl\n0.483120 0.100940 0.824275 Cl\n0.757365 0.151796 0.651736 O\n0.742635 0.151796 0.151736 O\n0.242635 0.848204 0.348264 O\n0.257365 0.848204 0.848264 O\n0.929185 0.210680 0.546137 O\n0.570815 0.210680 0.046137 O\n0.070815 0.789320 0.453863 O\n0.429185 0.789320 0.953863 O\n0.754254 0.450307 0.552996 O\n0.745746 0.450307 0.052996 O\n0.245746 0.549693 0.447004 O\n0.254254 0.549693 0.947004 O\n0.931229 0.391012 0.652571 O\n0.568771 0.391012 0.152571 O\n0.068771 0.608988 0.347429 O\n0.431229 0.608988 0.847429 O\n0.896215 0.644203 0.571685 O\n0.603785 0.644203 0.071685 O\n0.103785 0.355797 0.428315 O\n0.396215 0.355797 0.928315 O\n0.653352 0.404819 0.716361 F\n0.846648 0.404819 0.216361 F\n0.346648 0.595181 0.283639 F\n0.153352 0.595181 0.783639 F\n0.621884 0.630238 0.642785 F\n0.878116 0.630238 0.142785 F\n0.378116 0.369762 0.357215 F\n0.121884 0.369762 0.857215 F\n0.779804 0.581475 0.730872 F\n0.720196 0.581475 0.230872 F\n0.220196 0.418525 0.269128 F\n0.279804 0.418525 0.769128 F\n",
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"elements": [
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],
"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.532932723638989,
"density_atomic": 0.0454039765597583,
"volume": 1673.8621979502796,
"volume_molar": 13.263465485394166,
"formula_full": "Sb8 H4 C4 S4 Cl24 O20 F12",
"formula_reduced": "Sb2HCSCl6O5F3",
"formula_anonymous": "ABCD2E3F5G6",
"energy": -381.83935597,
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"updated_at": "2021-11-28T01:36:03.499000Z",
"spacegroup": 14
},
{
"id": "mp-554761",
"created_at": "2022-09-04T14:43:23.046482Z",
"structure_string": "Ba4 H8 C16 S16 N8 O36 F48\n1.0\n22.845706 0.000000 0.000000\n0.000000 8.782340 0.000000\n0.000000 8.777530 9.991587\nBa H C S N O F\n4 8 16 16 8 36 48\ndirect\n0.749392 0.290959 0.841121 Ba\n0.250608 0.709041 0.158879 Ba\n0.750608 0.290959 0.341121 Ba\n0.249392 0.709041 0.658879 Ba\n0.770266 0.700470 0.508363 H\n0.270266 0.299530 0.991637 H\n0.257743 0.459759 0.494030 H\n0.757743 0.540241 0.005970 H\n0.242257 0.459759 0.994030 H\n0.229734 0.299530 0.491637 H\n0.742257 0.540241 0.505970 H\n0.729734 0.700470 0.008363 H\n0.077426 0.718845 0.928425 C\n0.421337 0.163252 0.921603 C\n0.577426 0.281155 0.571575 C\n0.590877 0.146817 0.213714 C\n0.587255 0.698192 0.709784 C\n0.909123 0.146817 0.713714 C\n0.412745 0.301808 0.290216 C\n0.078663 0.163252 0.421603 C\n0.922574 0.281155 0.071575 C\n0.921337 0.836748 0.578397 C\n0.422574 0.718845 0.428425 C\n0.090877 0.853183 0.286286 C\n0.912745 0.698192 0.209784 C\n0.087255 0.301808 0.790216 C\n0.409123 0.853183 0.786286 C\n0.578663 0.836748 0.078397 C\n0.837236 0.084010 0.678928 S\n0.153901 0.206017 0.349698 S\n0.340278 0.173235 0.322859 S\n0.662764 0.084010 0.178928 S\n0.847878 0.174938 0.147375 S\n0.159722 0.173235 0.822859 S\n0.162764 0.915990 0.321072 S\n0.653901 0.793983 0.150302 S\n0.840278 0.826765 0.177141 S\n0.337236 0.915990 0.821072 S\n0.347878 0.825062 0.352625 S\n0.652122 0.174938 0.647375 S\n0.346099 0.206017 0.849698 S\n0.152122 0.825062 0.852625 S\n0.659722 0.826765 0.677141 S\n0.846099 0.793983 0.650302 S\n0.651533 0.861739 0.234470 N\n0.848467 0.861739 0.734470 N\n0.348467 0.138261 0.765530 N\n0.351536 0.061694 0.267342 N\n0.148464 0.061694 0.767342 N\n0.151533 0.138261 0.265530 N\n0.851536 0.938306 0.232658 N\n0.648464 0.938306 0.732658 N\n0.247401 0.433956 0.435366 O\n0.808080 0.283967 0.033604 O\n0.691920 0.283967 0.533604 O\n0.807558 0.912424 0.534092 O\n0.672220 0.239670 0.035511 O\n0.308080 0.716033 0.466396 O\n0.670075 0.957484 0.534157 O\n0.692442 0.912424 0.034092 O\n0.252599 0.433956 0.935366 O\n0.300427 0.342152 0.233888 O\n0.199573 0.342152 0.733888 O\n0.829925 0.957484 0.034157 O\n0.170075 0.042516 0.965843 O\n0.341668 0.789557 0.261188 O\n0.172220 0.760330 0.464489 O\n0.839325 0.575979 0.741964 O\n0.841668 0.210443 0.238812 O\n0.296589 0.924601 0.733489 O\n0.327780 0.760330 0.964489 O\n0.699573 0.657848 0.766112 O\n0.192442 0.087576 0.465908 O\n0.747401 0.566044 0.064634 O\n0.800427 0.657848 0.266112 O\n0.703411 0.075399 0.266511 O\n0.191920 0.716033 0.966396 O\n0.658332 0.210443 0.738812 O\n0.752599 0.566044 0.564634 O\n0.158332 0.789557 0.761188 O\n0.827780 0.239670 0.535511 O\n0.160675 0.424021 0.258036 O\n0.203411 0.924601 0.233489 O\n0.329925 0.042516 0.465843 O\n0.339325 0.424021 0.758036 O\n0.660675 0.575979 0.241964 O\n0.307558 0.087576 0.965908 O\n0.796589 0.075399 0.766511 O\n0.538493 0.737496 0.177263 F\n0.593898 0.570631 0.686646 F\n0.923074 0.480650 0.006392 F\n0.566436 0.037043 0.991432 F\n0.951313 0.178685 0.630902 F\n0.923016 0.767638 0.513246 F\n0.423016 0.232362 0.986754 F\n0.934961 0.255780 0.984187 F\n0.401504 0.682133 0.806239 F\n0.070896 0.409064 0.661968 F\n0.545315 0.834761 0.628287 F\n0.933564 0.037043 0.491432 F\n0.963503 0.186051 0.168802 F\n0.066436 0.962957 0.508568 F\n0.076984 0.232362 0.486754 F\n0.536497 0.186051 0.668802 F\n0.425430 0.004541 0.658597 F\n0.429104 0.409064 0.161968 F\n0.423074 0.519350 0.493608 F\n0.961507 0.737496 0.677263 F\n0.576926 0.480650 0.506392 F\n0.901504 0.317867 0.693761 F\n0.576984 0.767638 0.013246 F\n0.925430 0.995459 0.841403 F\n0.098496 0.682133 0.306239 F\n0.406102 0.429369 0.313354 F\n0.548687 0.178685 0.130902 F\n0.036497 0.813949 0.831198 F\n0.454685 0.165239 0.371713 F\n0.433564 0.962957 0.008568 F\n0.434961 0.744220 0.515813 F\n0.570896 0.590936 0.838032 F\n0.906102 0.570631 0.186646 F\n0.074570 0.004541 0.158597 F\n0.048687 0.821315 0.369098 F\n0.451313 0.821315 0.869098 F\n0.565039 0.255780 0.484187 F\n0.929104 0.590936 0.338032 F\n0.045315 0.165239 0.871713 F\n0.065039 0.744220 0.015813 F\n0.463503 0.813949 0.331198 F\n0.574570 0.995459 0.341403 F\n0.954685 0.834761 0.128287 F\n0.093898 0.429369 0.813354 F\n0.598496 0.317867 0.193761 F\n0.076926 0.519350 0.993608 F\n0.461507 0.262504 0.822737 F\n0.038493 0.262504 0.322737 F\n",
"nsites": 136,
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"elements": [
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"volume_molar": 8.87689940256224,
"formula_full": "Ba4 H8 C16 S16 N8 O36 F48",
"formula_reduced": "BaH2C4S4N2(O3F4)3",
"formula_anonymous": "AB2C2D4E4F9G12",
"energy": -813.32700487,
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"updated_at": "2021-11-28T01:36:15.559000Z",
"spacegroup": 14
},
{
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{
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"As",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "As-Br-C-Cu-H-N-O",
"density": 2.2591566496312168,
"density_atomic": 0.07054986956773857,
"volume": 1247.344616498641,
"volume_molar": 8.536005519071631,
"formula_full": "Cu6 As4 H32 C32 Br6 N4 O4",
"formula_reduced": "Cu3As2H16C16Br3(NO)2",
"formula_anonymous": "A2B2C2D3E3F16G16",
"energy": -528.79740707,
"energy_per_atom": -6.009061443977273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.40140707,
"band_gap": 2.635,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002654,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.085000Z",
"spacegroup": 2
}
]
}