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{
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{
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{
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"structure_string": "Zn2 H26 Ru2 N10 Cl8 O4\n1.0\n8.131494 0.000000 0.000000\n-4.065747 8.247821 0.000000\n0.000000 0.000000 9.640912\nZn H Ru N Cl O\n2 26 2 10 8 4\ndirect\n0.889024 0.778047 0.920290 Zn\n0.110976 0.221953 0.420290 Zn\n0.466158 0.932316 0.906349 H\n0.533842 0.067684 0.406349 H\n0.865577 0.165807 0.673015 H\n0.300230 0.165807 0.673015 H\n0.134423 0.834193 0.173015 H\n0.699770 0.834193 0.173015 H\n0.739889 0.002280 0.764377 H\n0.262391 0.002280 0.764377 H\n0.260111 0.997720 0.264377 H\n0.737609 0.997720 0.264377 H\n0.660490 0.033233 0.614495 H\n0.372743 0.033233 0.614495 H\n0.339510 0.966767 0.114495 H\n0.627257 0.966767 0.114495 H\n0.949901 0.429231 0.897752 H\n0.479330 0.429231 0.897752 H\n0.050099 0.570769 0.397752 H\n0.520670 0.570769 0.397752 H\n0.827231 0.351275 0.037874 H\n0.524045 0.351275 0.037874 H\n0.172769 0.648725 0.537874 H\n0.475955 0.648725 0.537874 H\n0.907705 0.242637 0.949666 H\n0.334932 0.242637 0.949666 H\n0.092295 0.757363 0.449666 H\n0.665068 0.757363 0.449666 H\n0.609536 0.219071 0.812045 Ru\n0.390464 0.780929 0.312045 Ru\n0.686886 0.373771 0.686323 N\n0.313114 0.626229 0.186323 N\n0.732670 0.090484 0.702486 N\n0.357814 0.090484 0.702486 N\n0.267330 0.909516 0.202486 N\n0.642186 0.909516 0.202486 N\n0.851461 0.323108 0.939315 N\n0.471647 0.323108 0.939315 N\n0.148539 0.676892 0.439315 N\n0.528353 0.676892 0.439315 N\n0.612496 0.707892 0.817175 Cl\n0.095396 0.707892 0.817175 Cl\n0.387504 0.292108 0.317175 Cl\n0.904604 0.292108 0.317175 Cl\n0.026878 0.053755 0.960795 Cl\n0.973122 0.946245 0.460795 Cl\n0.825391 0.650782 0.134273 Cl\n0.174609 0.349218 0.634273 Cl\n0.732534 0.465069 0.593684 O\n0.267466 0.534931 0.093684 O\n0.519639 0.039279 0.950452 O\n0.480361 0.960721 0.450452 O\n",
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{
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"structure_string": "Na8 Fe4 H16 C20 N24 O12\n1.0\n6.173650 0.000000 0.000000\n0.000000 11.947176 0.000000\n0.000000 0.000000 15.633413\nNa Fe H C N O\n8 4 16 20 24 12\ndirect\n0.500000 0.500000 0.621232 Na\n0.500000 0.500000 0.378768 Na\n0.000000 0.500000 0.754366 Na\n0.000000 0.000000 0.878768 Na\n0.000000 0.000000 0.121232 Na\n0.500000 0.000000 0.745634 Na\n0.000000 0.500000 0.245634 Na\n0.500000 0.000000 0.254366 Na\n0.999520 0.780454 0.500000 Fe\n0.000480 0.219546 0.500000 Fe\n0.500480 0.280454 0.000000 Fe\n0.499520 0.719546 0.000000 Fe\n0.055256 0.122060 0.726112 H\n0.314398 0.699646 0.288411 H\n0.944744 0.877940 0.726112 H\n0.555256 0.377940 0.226112 H\n0.814398 0.800354 0.211589 H\n0.314398 0.699646 0.711589 H\n0.685602 0.300354 0.711589 H\n0.185602 0.199646 0.788411 H\n0.814398 0.800354 0.788411 H\n0.685602 0.300354 0.288411 H\n0.444744 0.622060 0.773888 H\n0.055256 0.122060 0.273888 H\n0.555256 0.377940 0.773888 H\n0.444744 0.622060 0.226112 H\n0.185602 0.199646 0.211589 H\n0.944744 0.877940 0.273888 H\n0.346016 0.359858 0.911697 C\n0.153984 0.859858 0.588303 C\n0.653984 0.640142 0.088303 C\n0.346016 0.359858 0.088303 C\n0.604442 0.180355 0.087070 C\n0.104442 0.319645 0.412930 C\n0.846016 0.140142 0.588303 C\n0.653984 0.640142 0.911697 C\n0.895558 0.680355 0.587070 C\n0.604442 0.180355 0.912930 C\n0.846016 0.140142 0.411697 C\n0.246713 0.683831 0.500000 C\n0.746713 0.816169 0.000000 C\n0.753287 0.316169 0.500000 C\n0.395558 0.819645 0.087070 C\n0.104442 0.319645 0.587070 C\n0.395558 0.819645 0.912930 C\n0.895558 0.680355 0.412930 C\n0.253287 0.183831 0.000000 C\n0.153984 0.859858 0.411697 C\n0.275076 0.642566 0.000000 N\n0.666444 0.120313 0.858686 N\n0.251726 0.404278 0.855746 N\n0.833556 0.620313 0.358686 N\n0.775076 0.857434 0.500000 N\n0.751726 0.095722 0.355746 N\n0.748274 0.595722 0.855746 N\n0.102319 0.124334 0.000000 N\n0.602319 0.375666 0.500000 N\n0.333556 0.879687 0.141314 N\n0.251726 0.404278 0.144254 N\n0.833556 0.620313 0.641314 N\n0.248274 0.904278 0.644254 N\n0.224924 0.142566 0.500000 N\n0.166444 0.379687 0.641314 N\n0.751726 0.095722 0.644254 N\n0.166444 0.379687 0.358686 N\n0.748274 0.595722 0.144254 N\n0.248274 0.904278 0.355746 N\n0.897681 0.875666 0.000000 N\n0.666444 0.120313 0.141314 N\n0.724924 0.357434 0.000000 N\n0.397681 0.624334 0.500000 N\n0.333556 0.879687 0.858686 N\n0.328625 0.622039 0.269085 O\n0.171375 0.122039 0.230915 O\n0.828625 0.877961 0.769085 O\n0.328625 0.622039 0.730915 O\n0.613611 0.904997 0.500000 O\n0.171375 0.122039 0.769085 O\n0.828625 0.877961 0.230915 O\n0.671375 0.377961 0.269085 O\n0.113611 0.595003 0.000000 O\n0.671375 0.377961 0.730915 O\n0.386389 0.095003 0.500000 O\n0.886389 0.404997 0.000000 O\n",
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"formula_full": "Na8 Fe4 H16 C20 N24 O12",
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{
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{
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C\n0.862978 0.186131 0.839508 C\n0.637022 0.813869 0.339508 C\n0.137021 0.686131 0.660492 C\n0.637022 0.686131 0.839508 C\n0.137021 0.813869 0.160492 C\n0.362978 0.186131 0.660492 C\n0.862978 0.313869 0.339508 C\n0.394633 0.192317 0.957259 C\n0.894633 0.307683 0.042741 C\n0.605367 0.692317 0.542741 C\n0.105367 0.807683 0.457259 C\n0.605367 0.807683 0.042741 C\n0.105367 0.692317 0.957259 C\n0.394633 0.307683 0.457259 C\n0.894633 0.192317 0.542741 C\n0.126205 0.187729 0.975953 C\n0.626205 0.312271 0.024047 C\n0.873795 0.687729 0.524047 C\n0.373795 0.812271 0.475953 C\n0.873795 0.812271 0.024047 C\n0.373795 0.687729 0.975953 C\n0.126205 0.312271 0.475953 C\n0.626205 0.187729 0.524047 C\n0.001630 0.011608 0.085069 C\n0.501630 0.488392 0.914931 C\n0.998370 0.511608 0.414931 C\n0.498370 0.988392 0.585069 C\n0.998370 0.988392 0.914931 C\n0.498370 0.511608 0.085069 C\n0.001630 0.488392 0.585069 C\n0.501630 0.011608 0.414931 C\n0.855422 0.084733 0.164984 C\n0.355422 0.415267 0.835016 C\n0.144578 0.584733 0.335016 C\n0.644578 0.915267 0.664984 C\n0.144578 0.915267 0.835016 C\n0.644578 0.584733 0.164984 C\n0.855422 0.415267 0.664984 C\n0.355422 0.084733 0.335016 C\n0.456585 0.024673 0.151796 S\n0.956585 0.475327 0.848204 S\n0.543415 0.524673 0.348204 S\n0.043415 0.975327 0.651796 S\n0.543415 0.975327 0.848204 S\n0.043415 0.524673 0.151796 S\n0.456585 0.475327 0.651796 S\n0.956585 0.024673 0.348204 S\n0.440042 0.233049 0.175507 S\n0.940042 0.266951 0.824493 S\n0.559958 0.733049 0.324493 S\n0.059958 0.766951 0.675507 S\n0.559958 0.766951 0.824493 S\n0.059958 0.733049 0.175507 S\n0.440042 0.266951 0.675507 S\n0.940042 0.233049 0.324493 S\n0.276099 0.145627 0.001923 S\n0.776099 0.354373 0.998077 S\n0.723901 0.645627 0.498077 S\n0.223901 0.854373 0.501923 S\n0.723901 0.854373 0.998077 S\n0.223901 0.645627 0.001923 S\n0.276099 0.354373 0.501923 S\n0.776099 0.145627 0.498077 S\n0.026482 0.057932 0.154450 S\n0.526482 0.442068 0.845550 S\n0.973518 0.557932 0.345550 S\n0.473518 0.942068 0.654450 S\n0.973518 0.942068 0.845550 S\n0.473518 0.557932 0.154450 S\n0.026482 0.442068 0.654450 S\n0.526482 0.057932 0.345550 S\n0.779321 0.888260 0.176174 Cl\n0.279321 0.611740 0.823826 Cl\n0.220679 0.388260 0.323826 Cl\n0.720679 0.111740 0.676174 Cl\n0.220679 0.111740 0.823826 Cl\n0.720679 0.388260 0.176174 Cl\n0.779321 0.611740 0.676174 Cl\n0.279321 0.888260 0.323826 Cl\n0.745737 0.124041 0.994247 Cl\n0.245737 0.375959 0.005753 Cl\n0.254263 0.624041 0.505753 Cl\n0.754263 0.875959 0.494247 Cl\n0.254263 0.875959 0.005753 Cl\n0.754263 0.624041 0.994247 Cl\n0.745737 0.375959 0.494247 Cl\n0.245737 0.124041 0.505753 Cl\n0.318085 0.054522 0.132610 O\n0.818085 0.445478 0.867390 O\n0.681915 0.554522 0.367390 O\n0.181915 0.945478 0.632610 O\n0.681915 0.945478 0.867390 O\n0.181915 0.554522 0.132610 O\n0.318085 0.445478 0.632610 O\n0.818085 0.054522 0.367390 O\n0.322328 0.181267 0.185434 O\n0.822328 0.318733 0.814566 O\n0.677672 0.681267 0.314566 O\n0.177672 0.818733 0.685434 O\n0.677672 0.818733 0.814566 O\n0.177672 0.681267 0.185434 O\n0.322328 0.318733 0.685434 O\n0.822328 0.181267 0.314566 O\n0.301487 0.172735 0.067482 O\n0.801487 0.327265 0.932518 O\n0.698513 0.672735 0.432518 O\n0.198513 0.827265 0.567482 O\n0.698513 0.827265 0.932518 O\n0.198513 0.672735 0.067482 O\n0.301487 0.327265 0.567482 O\n0.801487 0.172735 0.432518 O\n0.098879 0.125668 0.137021 O\n0.598879 0.374332 0.862979 O\n0.901121 0.625668 0.362979 O\n0.401121 0.874332 0.637021 O\n0.901121 0.874332 0.862979 O\n0.401121 0.625668 0.137021 O\n0.098879 0.374332 0.637021 O\n0.598879 0.125668 0.362979 O\n",
"nsites": 344,
"nelements": 6,
"elements": [
"Be",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "Be-C-Cl-H-O-S",
"density": 1.2270542391383292,
"density_atomic": 0.08096487240324905,
"volume": 4248.756155468178,
"volume_molar": 7.437967332309829,
"formula_full": "Be8 H192 C64 S32 Cl16 O32",
"formula_reduced": "BeH24C8S4(ClO2)2",
"formula_anonymous": "AB2C4D4E8F24",
"energy": -1758.84253376,
"energy_per_atom": -5.112914342325581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1727.03453376,
"band_gap": 3.6696,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0275353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.883000Z",
"spacegroup": 61
}
]
}