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{
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"structure_string": "Cd2 Re4 H32 C8 S8 N16 O16\n1.0\n13.790182 0.000000 0.000000\n0.000000 7.074354 0.000000\n0.000000 3.371554 11.176972\nCd Re H C S N O\n2 4 32 8 8 16 16\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.477688 0.419495 0.188503 Re\n0.977688 0.580505 0.311497 Re\n0.522312 0.580505 0.811497 Re\n0.022312 0.419495 0.688503 Re\n0.321006 0.240738 0.383159 H\n0.821006 0.759262 0.116841 H\n0.678994 0.759262 0.616841 H\n0.178994 0.240738 0.883159 H\n0.195159 0.251941 0.355305 H\n0.695159 0.748059 0.144695 H\n0.804841 0.748059 0.644695 H\n0.304841 0.251941 0.855305 H\n0.088676 0.091902 0.501370 H\n0.588676 0.908098 0.998630 H\n0.911324 0.908098 0.498630 H\n0.411324 0.091902 0.001370 H\n0.130375 0.953448 0.642456 H\n0.630375 0.046552 0.857544 H\n0.869625 0.046552 0.357544 H\n0.369625 0.953448 0.142456 H\n0.419557 0.489294 0.576234 H\n0.919557 0.510706 0.923766 H\n0.580443 0.510706 0.423766 H\n0.080443 0.489294 0.076234 H\n0.293960 0.455677 0.596494 H\n0.793960 0.544323 0.903506 H\n0.706040 0.544323 0.403506 H\n0.206040 0.455677 0.096494 H\n0.187425 0.639050 0.456924 H\n0.687425 0.360950 0.043076 H\n0.812575 0.360950 0.543076 H\n0.312575 0.639050 0.956924 H\n0.230993 0.814897 0.328119 H\n0.730993 0.185103 0.171881 H\n0.769007 0.185103 0.671881 H\n0.269007 0.814897 0.828119 H\n0.236683 0.084195 0.522610 C\n0.736683 0.915805 0.977390 C\n0.763317 0.915805 0.477390 C\n0.263317 0.084195 0.022610 C\n0.335399 0.668335 0.444792 C\n0.835399 0.331665 0.055208 C\n0.664601 0.331665 0.555208 C\n0.164601 0.668335 0.944792 C\n0.329650 0.997133 0.621932 S\n0.829650 0.002867 0.878068 S\n0.670350 0.002867 0.378068 S\n0.170350 0.997133 0.121932 S\n0.431568 0.791408 0.359808 S\n0.931568 0.208592 0.140192 S\n0.568432 0.208592 0.640192 S\n0.068432 0.791408 0.859808 S\n0.252195 0.199796 0.411136 N\n0.752195 0.800204 0.088864 N\n0.747805 0.800204 0.588864 N\n0.247805 0.199796 0.911136 N\n0.144980 0.038035 0.557581 N\n0.644980 0.961965 0.942419 N\n0.855020 0.961965 0.442419 N\n0.355020 0.038035 0.057581 N\n0.350822 0.527527 0.547008 N\n0.850822 0.472473 0.952992 N\n0.649178 0.472473 0.452992 N\n0.149178 0.527527 0.047008 N\n0.244516 0.709749 0.406880 N\n0.744516 0.290251 0.093120 N\n0.755484 0.290251 0.593120 N\n0.255484 0.709749 0.906880 N\n0.464314 0.303846 0.344020 O\n0.964314 0.696154 0.155980 O\n0.535686 0.696154 0.655980 O\n0.035686 0.303846 0.844020 O\n0.556073 0.622794 0.162418 O\n0.056073 0.377206 0.337582 O\n0.443927 0.377206 0.837582 O\n0.943927 0.622794 0.662418 O\n0.528052 0.251496 0.121434 O\n0.028052 0.748504 0.378566 O\n0.471948 0.748504 0.878566 O\n0.971948 0.251496 0.621434 O\n0.362280 0.489001 0.127577 O\n0.862280 0.510999 0.372423 O\n0.637720 0.510999 0.872423 O\n0.137720 0.489001 0.627577 O\n",
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"elements": [
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"Re",
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],
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"density": 2.793902594712495,
"density_atomic": 0.0788710281514636,
"volume": 1090.38771289815,
"volume_molar": 7.635428244240846,
"formula_full": "Cd2 Re4 H32 C8 S8 N16 O16",
"formula_reduced": "CdRe2H16C4S4(NO)8",
"formula_anonymous": "AB2C4D4E8F8G16",
"energy": -551.2499727100001,
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"updated_at": "2021-11-28T01:36:28.052000Z",
"spacegroup": 14
},
{
"id": "mp-1210421",
"created_at": "2022-09-04T14:45:12.209635Z",
"structure_string": "Na4 Ca4 Zr4 Fe4 Si8 O32 F4\n1.0\n10.052662 0.000000 0.000000\n0.000000 7.281622 0.000000\n0.000000 3.389316 10.410943\nNa Ca Zr Fe Si O F\n4 4 4 4 8 32 4\ndirect\n0.882750 0.662088 0.428278 Na\n0.117250 0.337912 0.571722 Na\n0.382750 0.337912 0.071722 Na\n0.617250 0.662088 0.928278 Na\n0.607044 0.474628 0.304161 Ca\n0.392956 0.525372 0.695839 Ca\n0.107044 0.525372 0.195839 Ca\n0.892956 0.474628 0.804161 Ca\n0.599662 0.978885 0.287167 Zr\n0.400338 0.021115 0.712833 Zr\n0.099662 0.021115 0.212833 Zr\n0.900338 0.978885 0.787167 Zr\n0.372528 0.866285 0.057823 Fe\n0.627472 0.133715 0.942177 Fe\n0.872528 0.133715 0.442177 Fe\n0.127472 0.866285 0.557823 Fe\n0.827996 0.329599 0.117507 Si\n0.172004 0.670401 0.882493 Si\n0.327996 0.670401 0.382493 Si\n0.672004 0.329599 0.617507 Si\n0.830626 0.780553 0.120136 Si\n0.169374 0.219447 0.879864 Si\n0.330626 0.219447 0.379864 Si\n0.669374 0.780553 0.620136 Si\n0.720132 0.907454 0.478662 O\n0.279868 0.092546 0.521338 O\n0.220132 0.092546 0.021338 O\n0.779868 0.907454 0.978662 O\n0.246357 0.794156 0.253171 O\n0.753643 0.205844 0.746829 O\n0.746357 0.205844 0.246829 O\n0.253643 0.794156 0.753171 O\n0.485813 0.730378 0.375483 O\n0.514187 0.269622 0.624517 O\n0.985813 0.269622 0.124517 O\n0.014187 0.730378 0.875483 O\n0.734400 0.783375 0.240979 O\n0.265600 0.216625 0.759021 O\n0.234400 0.216625 0.259021 O\n0.765600 0.783375 0.740979 O\n0.984024 0.821903 0.153424 O\n0.015976 0.178097 0.846576 O\n0.484024 0.178097 0.346576 O\n0.515976 0.821903 0.653424 O\n0.828741 0.549370 0.130341 O\n0.171259 0.450630 0.869659 O\n0.328741 0.450630 0.369659 O\n0.671259 0.549370 0.630341 O\n0.242681 0.663538 0.016665 O\n0.757319 0.336462 0.983335 O\n0.742681 0.336462 0.483335 O\n0.257319 0.663538 0.516665 O\n0.487289 0.958682 0.882710 O\n0.512711 0.041318 0.117290 O\n0.987289 0.041318 0.617290 O\n0.012711 0.958682 0.382710 O\n0.503637 0.589528 0.116709 F\n0.496363 0.410472 0.883291 F\n0.003637 0.410472 0.383291 F\n0.996363 0.589528 0.616709 F\n",
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"formula_full": "Na4 Ca4 Zr4 Fe4 Si8 O32 F4",
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"updated_at": "2021-11-28T01:36:57.724000Z",
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},
{
"id": "mp-1235732",
"created_at": "2022-09-04T14:44:24.708744Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.934895 -0.015006 -0.226777\n-0.014066 3.967042 0.251714\n-0.697144 0.776508 13.356527\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.524345 0.481943 0.787390 Ba\n0.652726 0.380939 0.169586 Sr\n0.240135 0.773167 0.303445 Li\n0.427545 0.590452 0.511524 Nd\n0.094965 0.973888 0.989984 Tl\n0.968493 0.043863 0.629484 Cu\n0.870537 0.153501 0.392282 Cu\n0.464541 0.050612 0.618271 O\n0.965187 0.547238 0.622151 O\n0.366459 0.160175 0.379776 O\n0.868822 0.656025 0.386623 O\n0.039865 0.948578 0.828521 O\n0.165123 0.792924 0.160295 O\n0.601256 0.294362 0.996712 O\n",
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"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
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},
{
"id": "mp-1196726",
"created_at": "2022-09-04T14:43:12.678255Z",
"structure_string": "Cu4 H56 C12 S12 N24 Cl4 O4\n1.0\n11.969893 0.000000 0.000000\n0.000000 8.488349 0.000000\n-2.574797 0.000000 15.496524\nCu H C S N Cl O\n4 56 12 12 24 4 4\ndirect\n0.620972 0.615534 0.205691 Cu\n0.379028 0.615534 0.294309 Cu\n0.379028 0.384466 0.794309 Cu\n0.620972 0.384466 0.705691 Cu\n0.816209 0.568178 0.325723 H\n0.183791 0.568178 0.174277 H\n0.183791 0.431822 0.674277 H\n0.816209 0.431822 0.825723 H\n0.920079 0.434551 0.377902 H\n0.079921 0.434551 0.122098 H\n0.079921 0.565449 0.622098 H\n0.920079 0.565449 0.877902 H\n0.799679 0.098500 0.273407 H\n0.200321 0.098500 0.226593 H\n0.200321 0.901500 0.726593 H\n0.799679 0.901500 0.773407 H\n0.909588 0.180674 0.350288 H\n0.090412 0.180674 0.149712 H\n0.090412 0.819326 0.649712 H\n0.909588 0.819326 0.850288 H\n0.481021 0.079377 0.109397 H\n0.518979 0.079377 0.390603 H\n0.518979 0.920623 0.890603 H\n0.481021 0.920623 0.609397 H\n0.578280 0.934614 0.158347 H\n0.421720 0.934614 0.341653 H\n0.421720 0.065386 0.841653 H\n0.578280 0.065386 0.658347 H\n0.262631 0.817853 0.032732 H\n0.737369 0.817853 0.467268 H\n0.737369 0.182147 0.967268 H\n0.262631 0.182147 0.532732 H\n0.314608 0.012209 0.037142 H\n0.685392 0.012209 0.462858 H\n0.685392 0.987791 0.962858 H\n0.314608 0.987791 0.537142 H\n0.880975 0.001540 0.124123 H\n0.119025 0.001540 0.375877 H\n0.119025 0.998460 0.875877 H\n0.880975 0.998460 0.624123 H\n0.946863 0.864101 0.064957 H\n0.053137 0.864101 0.435043 H\n0.053137 0.135899 0.935043 H\n0.946863 0.135899 0.564957 H\n0.807783 0.533369 0.131389 H\n0.192217 0.533369 0.368611 H\n0.192217 0.466631 0.868611 H\n0.807783 0.466631 0.631389 H\n0.899869 0.605903 0.064445 H\n0.100131 0.605903 0.435555 H\n0.100131 0.394097 0.935555 H\n0.899869 0.394097 0.564445 H\n0.587168 0.306403 0.493492 H\n0.412832 0.306403 0.006508 H\n0.412832 0.693597 0.506508 H\n0.587168 0.693597 0.993492 H\n0.637634 0.326945 0.409626 H\n0.362366 0.326945 0.090374 H\n0.362366 0.673055 0.590374 H\n0.637634 0.673055 0.909626 H\n0.793061 0.337946 0.290566 C\n0.206939 0.337946 0.209434 C\n0.206939 0.662054 0.709434 C\n0.793061 0.662054 0.790566 C\n0.424065 0.851883 0.100947 C\n0.575935 0.851883 0.399053 C\n0.575935 0.148117 0.899053 C\n0.424065 0.148117 0.600947 C\n0.836498 0.771172 0.138736 C\n0.163502 0.771172 0.361264 C\n0.163502 0.228828 0.861264 C\n0.836498 0.228828 0.638736 C\n0.667204 0.360452 0.220809 S\n0.332796 0.360452 0.279191 S\n0.332796 0.639548 0.779191 S\n0.667204 0.639548 0.720809 S\n0.447223 0.655913 0.128414 S\n0.552777 0.655913 0.371586 S\n0.552777 0.344087 0.871586 S\n0.447223 0.344087 0.628414 S\n0.751507 0.811809 0.214630 S\n0.248493 0.811809 0.285370 S\n0.248493 0.188191 0.785370 S\n0.751507 0.188191 0.714630 S\n0.847976 0.457345 0.334396 N\n0.152024 0.457345 0.165604 N\n0.152024 0.542655 0.665604 N\n0.847976 0.542655 0.834396 N\n0.838887 0.193951 0.303879 N\n0.161113 0.193951 0.196121 N\n0.161113 0.806049 0.696121 N\n0.838887 0.806049 0.803879 N\n0.499934 0.964527 0.126555 N\n0.500066 0.964527 0.373445 N\n0.500066 0.035473 0.873445 N\n0.499934 0.035473 0.626555 N\n0.326096 0.895881 0.052708 N\n0.673904 0.895881 0.447292 N\n0.673904 0.104119 0.947292 N\n0.326096 0.104119 0.552708 N\n0.893997 0.887970 0.108725 N\n0.106003 0.887970 0.391275 N\n0.106003 0.112030 0.891275 N\n0.893997 0.112030 0.608725 N\n0.849176 0.625666 0.109635 N\n0.150824 0.625666 0.390365 N\n0.150824 0.374334 0.890365 N\n0.849176 0.374334 0.609635 N\n0.951881 0.262284 0.033207 Cl\n0.048119 0.262284 0.466793 Cl\n0.048119 0.737716 0.966793 Cl\n0.951881 0.737716 0.533207 Cl\n0.616405 0.246797 0.448619 O\n0.383595 0.246797 0.051381 O\n0.383595 0.753203 0.551381 O\n0.616405 0.753203 0.948619 O\n",
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],
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"density": 1.456983175521133,
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"volume": 1574.518576096818,
"volume_molar": 8.174114219387766,
"formula_full": "Cu4 H56 C12 S12 N24 Cl4 O4",
"formula_reduced": "CuH14C3S3N6ClO",
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"energy": -654.36655051,
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},
{
"id": "mp-1210816",
"created_at": "2022-09-04T14:45:30.805957Z",
"structure_string": "Na4 Ca8 Y2 Zr2 Si8 O30 F6\n1.0\n7.457434 0.000000 0.000000\n0.054199 10.383747 0.000000\n3.659896 0.003474 10.566571\nNa Ca Y Zr Si O F\n4 8 2 2 8 30 6\ndirect\n0.657820 0.625468 0.425040 Na\n0.342180 0.374532 0.574960 Na\n0.665033 0.881096 0.924681 Na\n0.334967 0.118904 0.075319 Na\n0.840320 0.366562 0.575025 Ca\n0.159680 0.633438 0.424975 Ca\n0.474424 0.903112 0.303235 Ca\n0.525576 0.096888 0.696765 Ca\n0.845772 0.124083 0.068642 Ca\n0.154228 0.875917 0.931358 Ca\n0.524368 0.394755 0.200981 Ca\n0.475632 0.605245 0.799019 Ca\n0.970889 0.601287 0.809497 Y\n0.029111 0.398713 0.190503 Y\n0.980740 0.906816 0.289112 Zr\n0.019260 0.093184 0.710888 Zr\n0.343469 0.679782 0.121054 Si\n0.656531 0.320218 0.878946 Si\n0.777059 0.679847 0.129593 Si\n0.222941 0.320153 0.870407 Si\n0.785318 0.829071 0.620764 Si\n0.214682 0.170929 0.379236 Si\n0.342557 0.827008 0.618555 Si\n0.657443 0.172992 0.381445 Si\n0.208162 0.766673 0.240838 O\n0.791838 0.233327 0.759162 O\n0.054970 0.982748 0.120395 O\n0.945030 0.017252 0.879605 O\n0.641702 0.272600 0.019074 O\n0.358298 0.727400 0.980926 O\n0.557871 0.837047 0.630770 O\n0.442129 0.162953 0.369230 O\n0.266947 0.977137 0.641593 O\n0.733053 0.022863 0.358407 O\n0.828541 0.977160 0.654502 O\n0.171459 0.022840 0.345498 O\n0.785690 0.728365 0.733256 O\n0.214310 0.271635 0.266744 O\n0.287367 0.527688 0.151252 O\n0.712633 0.472312 0.848748 O\n0.792801 0.772743 0.244412 O\n0.207199 0.227257 0.755588 O\n0.904587 0.721943 0.986386 O\n0.095413 0.278057 0.013614 O\n0.773252 0.264784 0.261551 O\n0.226748 0.735216 0.738449 O\n0.909833 0.784258 0.477749 O\n0.090167 0.215742 0.522251 O\n0.551328 0.703692 0.142536 O\n0.448672 0.296308 0.857464 O\n0.360912 0.770917 0.479907 O\n0.639088 0.229083 0.520093 O\n0.805002 0.528642 0.159015 O\n0.194998 0.471358 0.840985 O\n0.938072 0.490007 0.390021 F\n0.061928 0.509993 0.609979 F\n0.415895 0.494206 0.390513 F\n0.584105 0.505794 0.609487 F\n0.577937 0.997828 0.114743 F\n0.422063 0.002172 0.885257 F\n",
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{
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],
"chemical_system": "C-F-Fe-H-N-O-P",
"density": 2.3506529618692156,
"density_atomic": 0.09179692237793387,
"volume": 1612.2544870368793,
"volume_molar": 6.560286122890325,
"formula_full": "Fe12 P12 H48 C8 N8 O52 F8",
"formula_reduced": "Fe3P3H12C2N2O13F2",
"formula_anonymous": "A2B2C2D3E3F12G13",
"energy": -938.6018082,
"energy_per_atom": -6.34190410945946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -869.2218082,
"band_gap": 0.2509,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1913697,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.223000Z",
"spacegroup": 14
}
]
}