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{
"id": "mp-1199830",
"created_at": "2022-09-04T14:47:58.286458Z",
"structure_string": "K16 Cd16 B48 H192\n1.0\n-9.067356 -9.067356 9.067356\n-9.067356 9.067356 -9.067356\n9.067356 -9.067356 -9.067356\nK Cd B H\n16 16 48 192\ndirect\n0.128972 0.750000 0.378972 K\n0.371028 0.250000 0.121028 K\n0.750000 0.378972 0.128972 K\n0.250000 0.121028 0.371028 K\n0.378972 0.128972 0.750000 K\n0.121028 0.371028 0.250000 K\n0.871028 0.250000 0.621028 K\n0.628972 0.750000 0.878972 K\n0.250000 0.621028 0.871028 K\n0.750000 0.878972 0.628972 K\n0.621028 0.871028 0.250000 K\n0.878972 0.628972 0.750000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.877105 0.750000 0.127105 Cd\n0.622895 0.250000 0.372895 Cd\n0.750000 0.127105 0.877105 Cd\n0.250000 0.372895 0.622895 Cd\n0.127105 0.877105 0.750000 Cd\n0.372895 0.622895 0.250000 Cd\n0.122895 0.250000 0.872895 Cd\n0.377105 0.750000 0.627105 Cd\n0.250000 0.872895 0.122895 Cd\n0.750000 0.627105 0.377105 Cd\n0.872895 0.122895 0.250000 Cd\n0.627105 0.377105 0.750000 Cd\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.611796 0.117675 0.934818 B\n0.317143 0.382325 0.494121 B\n0.888204 0.323022 0.005879 B\n0.182857 0.176978 0.565182 B\n0.117675 0.934818 0.611796 B\n0.382325 0.494121 0.317143 B\n0.323022 0.005879 0.888204 B\n0.176978 0.565182 0.182857 B\n0.934818 0.611796 0.117675 B\n0.494121 0.317143 0.382325 B\n0.005879 0.888204 0.323022 B\n0.565182 0.182857 0.176978 B\n0.388204 0.882325 0.065182 B\n0.682857 0.617675 0.505879 B\n0.111796 0.676978 0.994121 B\n0.817143 0.823022 0.434818 B\n0.882325 0.065182 0.388204 B\n0.617675 0.505879 0.682857 B\n0.676978 0.994121 0.111796 B\n0.823022 0.434818 0.817143 B\n0.065182 0.388204 0.882325 B\n0.505879 0.682857 0.617675 B\n0.994121 0.111796 0.676978 B\n0.434818 0.817143 0.823022 B\n0.266045 0.893774 0.294023 B\n0.900250 0.606226 0.372271 B\n0.233955 0.027979 0.127729 B\n0.599750 0.472021 0.205977 B\n0.893774 0.294023 0.266045 B\n0.606226 0.372271 0.900250 B\n0.027979 0.127729 0.233955 B\n0.472021 0.205977 0.599750 B\n0.294023 0.266045 0.893774 B\n0.372271 0.900250 0.606226 B\n0.127729 0.233955 0.027979 B\n0.205977 0.599750 0.472021 B\n0.733955 0.106226 0.705977 B\n0.099750 0.393774 0.627729 B\n0.766045 0.972021 0.872271 B\n0.400250 0.527979 0.794023 B\n0.106226 0.705977 0.733955 B\n0.393774 0.627729 0.099750 B\n0.972021 0.872271 0.766045 B\n0.527979 0.794023 0.400250 B\n0.705977 0.733955 0.106226 B\n0.627729 0.099750 0.393774 B\n0.872271 0.766045 0.972021 B\n0.794023 0.400250 0.527979 B\n0.549036 0.145375 0.938563 H\n0.293188 0.354625 0.403661 H\n0.950964 0.389526 0.096339 H\n0.206812 0.110474 0.561437 H\n0.145375 0.938563 0.549036 H\n0.354625 0.403661 0.293188 H\n0.389526 0.096339 0.950964 H\n0.110474 0.561437 0.206812 H\n0.938563 0.549036 0.145375 H\n0.403661 0.293188 0.354625 H\n0.096339 0.950964 0.389526 H\n0.561437 0.206812 0.110474 H\n0.450964 0.854625 0.061437 H\n0.706812 0.645375 0.596339 H\n0.049036 0.610474 0.903661 H\n0.793188 0.889526 0.438563 H\n0.854625 0.061437 0.450964 H\n0.645375 0.596339 0.706812 H\n0.610474 0.903661 0.049036 H\n0.889526 0.438563 0.793188 H\n0.061437 0.450964 0.854625 H\n0.596339 0.706812 0.645375 H\n0.903661 0.049036 0.610474 H\n0.438563 0.793188 0.889526 H\n0.696054 0.176351 0.014501 H\n0.338150 0.323649 0.519703 H\n0.803946 0.318447 0.980297 H\n0.161850 0.181553 0.485499 H\n0.176351 0.014501 0.696054 H\n0.323649 0.519703 0.338150 H\n0.318447 0.980297 0.803946 H\n0.181553 0.485499 0.161850 H\n0.014501 0.696054 0.176351 H\n0.519703 0.338150 0.323649 H\n0.980297 0.803946 0.318447 H\n0.485499 0.161850 0.181553 H\n0.303946 0.823649 0.985499 H\n0.661850 0.676351 0.480297 H\n0.196054 0.681553 0.019703 H\n0.838150 0.818447 0.514501 H\n0.823649 0.985499 0.303946 H\n0.676351 0.480297 0.661850 H\n0.681553 0.019703 0.196054 H\n0.818447 0.514501 0.838150 H\n0.985499 0.303946 0.823649 H\n0.480297 0.661850 0.676351 H\n0.019703 0.196054 0.681553 H\n0.514501 0.838150 0.818447 H\n0.609852 0.114922 0.853331 H\n0.238409 0.385078 0.494930 H\n0.890148 0.243479 0.005070 H\n0.261591 0.256521 0.646669 H\n0.114922 0.853331 0.609852 H\n0.385078 0.494930 0.238409 H\n0.243479 0.005070 0.890148 H\n0.256521 0.646669 0.261591 H\n0.853331 0.609852 0.114922 H\n0.494930 0.238409 0.385078 H\n0.005070 0.890148 0.243479 H\n0.646669 0.261591 0.256521 H\n0.390148 0.885078 0.146669 H\n0.761591 0.614922 0.505070 H\n0.109852 0.756521 0.994930 H\n0.738409 0.743479 0.353331 H\n0.885078 0.146669 0.390148 H\n0.614922 0.505070 0.761591 H\n0.756521 0.994930 0.109852 H\n0.743479 0.353331 0.738409 H\n0.146669 0.390148 0.885078 H\n0.505070 0.761591 0.614922 H\n0.994930 0.109852 0.756521 H\n0.353331 0.738409 0.743479 H\n0.584932 0.028306 0.918204 H\n0.389897 0.471694 0.556626 H\n0.915068 0.333272 0.943374 H\n0.110103 0.166728 0.581796 H\n0.028306 0.918204 0.584932 H\n0.471694 0.556626 0.389897 H\n0.333272 0.943374 0.915068 H\n0.166728 0.581796 0.110103 H\n0.918204 0.584932 0.028306 H\n0.556626 0.389897 0.471694 H\n0.943374 0.915068 0.333272 H\n0.581796 0.110103 0.166728 H\n0.415068 0.971694 0.081796 H\n0.610103 0.528306 0.443374 H\n0.084932 0.666728 0.056626 H\n0.889897 0.833272 0.418204 H\n0.971694 0.081796 0.415068 H\n0.528306 0.443374 0.610103 H\n0.666728 0.056626 0.084932 H\n0.833272 0.418204 0.889897 H\n0.081796 0.415068 0.971694 H\n0.443374 0.610103 0.528306 H\n0.056626 0.084932 0.666728 H\n0.418204 0.889897 0.833272 H\n0.337175 0.968734 0.304439 H\n0.835704 0.531266 0.368440 H\n0.162825 0.967264 0.131560 H\n0.664296 0.532736 0.195561 H\n0.968734 0.304439 0.337175 H\n0.531266 0.368440 0.835704 H\n0.967264 0.131560 0.162825 H\n0.532736 0.195561 0.664296 H\n0.304439 0.337175 0.968734 H\n0.368440 0.835704 0.531266 H\n0.131560 0.162825 0.967264 H\n0.195561 0.664296 0.532736 H\n0.662825 0.031266 0.695561 H\n0.164296 0.468734 0.631560 H\n0.837175 0.032736 0.868440 H\n0.335704 0.467264 0.804439 H\n0.031266 0.695561 0.662825 H\n0.468734 0.631560 0.164296 H\n0.032736 0.868440 0.837175 H\n0.467264 0.804439 0.335704 H\n0.695561 0.662825 0.031266 H\n0.631560 0.164296 0.468734 H\n0.868440 0.837175 0.032736 H\n0.804439 0.335704 0.467264 H\n0.242267 0.808400 0.224641 H\n0.916241 0.691600 0.433868 H\n0.257733 0.982373 0.066132 H\n0.583759 0.517627 0.275359 H\n0.808400 0.224641 0.242267 H\n0.691600 0.433868 0.916241 H\n0.982373 0.066132 0.257733 H\n0.517627 0.275359 0.583759 H\n0.224641 0.242267 0.808400 H\n0.433868 0.916241 0.691600 H\n0.066132 0.257733 0.982373 H\n0.275359 0.583759 0.517627 H\n0.757733 0.191600 0.775359 H\n0.083759 0.308400 0.566132 H\n0.742267 0.017627 0.933868 H\n0.416241 0.482373 0.724641 H\n0.191600 0.775359 0.757733 H\n0.308400 0.566132 0.083759 H\n0.017627 0.933868 0.742267 H\n0.482373 0.724641 0.416241 H\n0.775359 0.757733 0.191600 H\n0.566132 0.083759 0.308400 H\n0.933868 0.742267 0.017627 H\n0.724641 0.416241 0.482373 H\n0.189426 0.902997 0.279089 H\n0.876093 0.597003 0.286429 H\n0.310574 0.089664 0.213571 H\n0.623907 0.410336 0.220911 H\n0.902997 0.279089 0.189426 H\n0.597003 0.286429 0.876093 H\n0.089664 0.213571 0.310574 H\n0.410336 0.220911 0.623907 H\n0.279089 0.189426 0.902997 H\n0.286429 0.876093 0.597003 H\n0.213571 0.310574 0.089664 H\n0.220911 0.623907 0.410336 H\n0.810574 0.097003 0.720911 H\n0.123907 0.402997 0.713571 H\n0.689426 0.910336 0.786429 H\n0.376093 0.589664 0.779089 H\n0.097003 0.720911 0.810574 H\n0.402997 0.713571 0.123907 H\n0.910336 0.786429 0.689426 H\n0.589664 0.779089 0.376093 H\n0.720911 0.810574 0.097003 H\n0.713571 0.123907 0.402997 H\n0.786429 0.689426 0.910336 H\n0.779089 0.376093 0.589664 H\n0.300440 0.889139 0.373312 H\n0.984174 0.610861 0.411301 H\n0.199560 0.072873 0.088699 H\n0.515826 0.427127 0.126688 H\n0.889139 0.373312 0.300440 H\n0.610861 0.411301 0.984174 H\n0.072873 0.088699 0.199560 H\n0.427127 0.126688 0.515826 H\n0.373312 0.300440 0.889139 H\n0.411301 0.984174 0.610861 H\n0.088699 0.199560 0.072873 H\n0.126688 0.515826 0.427127 H\n0.699560 0.110861 0.626688 H\n0.015826 0.389139 0.588699 H\n0.800440 0.927127 0.911301 H\n0.484174 0.572873 0.873312 H\n0.110861 0.626688 0.699560 H\n0.389139 0.588699 0.015826 H\n0.927127 0.911301 0.800440 H\n0.572873 0.873312 0.484174 H\n0.626688 0.699560 0.110861 H\n0.588699 0.015826 0.389139 H\n0.911301 0.800440 0.927127 H\n0.873312 0.484174 0.572873 H\n",
"nsites": 272,
"nelements": 4,
"elements": [
"K",
"Cd",
"B",
"H"
],
"chemical_system": "B-Cd-H-K",
"density": 1.7466521381318991,
"density_atomic": 0.0912151362252811,
"volume": 2981.961232050572,
"volume_molar": 6.602128779511607,
"formula_full": "K16 Cd16 B48 H192",
"formula_reduced": "KCd(BH4)3",
"formula_anonymous": "ABC3D12",
"energy": -1073.06811168,
"energy_per_atom": -3.9451033517647054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1038.70011168,
"band_gap": 3.8412,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.612000Z",
"spacegroup": 206
},
{
"id": "mp-1204247",
"created_at": "2022-09-04T14:40:42.333812Z",
"structure_string": "Li16 C64 O16 F144\n1.0\n0.000000 -11.085230 0.000000\n-16.019060 0.000000 4.084797\n-0.002049 0.000000 -16.786588\nLi C O F\n16 64 16 144\ndirect\n0.159572 0.669583 0.371629 Li\n0.659572 0.330417 0.128371 Li\n0.840428 0.330417 0.628371 Li\n0.340428 0.669583 0.871629 Li\n0.935904 0.714803 0.314030 Li\n0.435904 0.285197 0.185970 Li\n0.064096 0.285197 0.685970 Li\n0.564096 0.714803 0.814030 Li\n0.155381 0.769936 0.260221 Li\n0.655381 0.230064 0.239779 Li\n0.844619 0.230064 0.739779 Li\n0.344619 0.769936 0.760221 Li\n0.079161 0.835723 0.422344 Li\n0.579161 0.164277 0.077656 Li\n0.920839 0.164277 0.577656 Li\n0.420839 0.835723 0.922344 Li\n0.807277 0.726657 0.477643 C\n0.307277 0.273343 0.022357 C\n0.192723 0.273343 0.522357 C\n0.692723 0.726657 0.977643 C\n0.968578 0.621449 0.501584 C\n0.468578 0.378551 0.998416 C\n0.031422 0.378551 0.498416 C\n0.531422 0.621449 0.001584 C\n0.991375 0.778594 0.570165 C\n0.491375 0.221406 0.929835 C\n0.008625 0.221406 0.429835 C\n0.508625 0.778594 0.070165 C\n0.086184 0.586379 0.200322 C\n0.586184 0.413621 0.299678 C\n0.913816 0.413621 0.799678 C\n0.413816 0.586379 0.700322 C\n0.103881 0.510368 0.241131 C\n0.603881 0.489632 0.258869 C\n0.896119 0.489632 0.758869 C\n0.396119 0.510368 0.741131 C\n0.962517 0.575740 0.151310 C\n0.462517 0.424260 0.348690 C\n0.037483 0.424260 0.848690 C\n0.537483 0.575740 0.651310 C\n0.349623 0.898570 0.443730 C\n0.849623 0.101430 0.056270 C\n0.650377 0.101430 0.556270 C\n0.150377 0.898570 0.943730 C\n0.385795 0.748678 0.457747 C\n0.885795 0.251322 0.042253 C\n0.614205 0.251322 0.542253 C\n0.114205 0.748678 0.957747 C\n0.434749 0.786384 0.320849 C\n0.934749 0.213616 0.179151 C\n0.565251 0.213616 0.679151 C\n0.065251 0.786384 0.820849 C\n0.058200 0.937948 0.251881 C\n0.558200 0.062052 0.248119 C\n0.941800 0.062052 0.748119 C\n0.441800 0.937948 0.751881 C\n0.870007 0.845667 0.206712 C\n0.370007 0.154333 0.293288 C\n0.129993 0.154333 0.793288 C\n0.629993 0.845667 0.706712 C\n0.876117 0.948274 0.350439 C\n0.376117 0.051726 0.149561 C\n0.123883 0.051726 0.649561 C\n0.623883 0.948274 0.850439 C\n0.946697 0.712925 0.490794 C\n0.446697 0.287075 0.009206 C\n0.053303 0.287075 0.509206 C\n0.553303 0.712925 0.990794 C\n0.193562 0.588753 0.138955 C\n0.693562 0.411247 0.361045 C\n0.806438 0.411247 0.861045 C\n0.306438 0.588753 0.638955 C\n0.345469 0.802741 0.396617 C\n0.845469 0.197259 0.103383 C\n0.654531 0.197259 0.603383 C\n0.154531 0.802741 0.896617 C\n0.953511 0.887219 0.281867 C\n0.453511 0.112781 0.218133 C\n0.046489 0.112781 0.718133 C\n0.546489 0.887219 0.781867 C\n0.009842 0.723859 0.424929 O\n0.509842 0.276141 0.075071 O\n0.990158 0.276141 0.575071 O\n0.490158 0.723859 0.924929 O\n0.084714 0.658693 0.260152 O\n0.584714 0.341307 0.239848 O\n0.915286 0.341307 0.739848 O\n0.415286 0.658693 0.760152 O\n0.231354 0.781263 0.369960 O\n0.731354 0.218737 0.130040 O\n0.768646 0.218737 0.630040 O\n0.268646 0.781263 0.869960 O\n0.003678 0.826676 0.313182 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Br\n0.250000 0.250000 0.797221 Br\n0.547880 0.349599 0.408107 Br\n0.952120 0.150401 0.408107 Br\n0.452120 0.849599 0.091893 Br\n0.047880 0.650401 0.091893 Br\n0.452120 0.650401 0.591893 Br\n0.047880 0.849599 0.591893 Br\n0.547880 0.150401 0.908107 Br\n0.952120 0.349599 0.908107 Br\n0.487976 0.171976 0.422084 N\n0.012024 0.328024 0.422084 N\n0.512024 0.671976 0.077916 N\n0.987976 0.828024 0.077916 N\n0.512024 0.828024 0.577916 N\n0.987976 0.671976 0.577916 N\n0.487976 0.328024 0.922084 N\n0.012024 0.171976 0.922084 N\n0.598184 0.219549 0.555387 N\n0.901816 0.280451 0.555387 N\n0.401816 0.719549 0.944613 N\n0.098184 0.780451 0.944613 N\n0.401816 0.780451 0.444613 N\n0.098184 0.719549 0.444613 N\n0.598184 0.280451 0.055387 N\n0.901816 0.219549 0.055387 N\n0.806907 0.858431 0.411511 N\n0.693093 0.641569 0.411511 N\n0.193093 0.358431 0.088489 N\n0.306907 0.141569 0.088489 N\n0.193093 0.141569 0.588489 N\n0.306907 0.358431 0.588489 N\n0.806907 0.641569 0.911511 N\n0.693093 0.858431 0.911511 N\n0.649037 0.888107 0.311723 N\n0.850963 0.611893 0.311723 N\n0.350963 0.388107 0.188277 N\n0.149037 0.111893 0.188277 N\n0.350963 0.111893 0.688277 N\n0.149037 0.388107 0.688277 N\n0.649037 0.611893 0.811723 N\n0.850963 0.888107 0.811723 N\n0.289716 0.937266 0.702607 N\n0.210284 0.562734 0.702607 N\n0.710284 0.437266 0.797393 N\n0.789716 0.062734 0.797393 N\n0.710284 0.062734 0.297393 N\n0.789716 0.437266 0.297393 N\n0.289716 0.562734 0.202607 N\n0.210284 0.937266 0.202607 N\n0.401958 0.922038 0.854531 N\n0.098042 0.577962 0.854531 N\n0.598042 0.422038 0.645469 N\n0.901958 0.077962 0.645469 N\n0.598042 0.077962 0.145469 N\n0.901958 0.422038 0.145469 N\n0.401958 0.577962 0.354531 N\n0.098042 0.922038 0.354531 N\n0.750000 0.250000 0.749403 O\n0.250000 0.750000 0.750597 O\n0.250000 0.750000 0.250597 O\n0.750000 0.250000 0.249403 O\n",
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{
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"structure_string": "In32 Br48\n1.0\n13.236990 0.000000 0.000000\n0.000000 13.405726 0.000000\n0.000000 0.000000 16.784813\nIn Br\n32 48\ndirect\n0.773062 0.823792 0.748365 In\n0.785631 0.511315 0.246783 In\n0.860679 0.194763 0.669096 In\n0.866428 0.193393 0.835249 In\n0.896895 0.520032 0.949990 In\n0.938234 0.893679 0.054964 In\n0.929892 0.881960 0.441248 In\n0.939302 0.652320 0.249971 In\n0.060698 0.152320 0.250029 In\n0.070108 0.381960 0.058752 In\n0.061766 0.393679 0.445036 In\n0.103105 0.020032 0.550010 In\n0.133572 0.693393 0.664751 In\n0.139321 0.694763 0.830904 In\n0.214369 0.011315 0.253217 In\n0.226938 0.323792 0.751635 In\n0.273062 0.676208 0.251635 In\n0.285631 0.988685 0.753217 In\n0.366428 0.306607 0.164751 In\n0.360679 0.305237 0.330904 In\n0.396895 0.979968 0.050010 In\n0.438234 0.606321 0.945036 In\n0.429892 0.618040 0.558752 In\n0.439302 0.847680 0.750029 In\n0.560698 0.347680 0.749971 In\n0.570108 0.118040 0.941248 In\n0.561766 0.106321 0.554964 In\n0.603105 0.479968 0.449990 In\n0.639321 0.805237 0.169096 In\n0.633572 0.806607 0.335249 In\n0.714369 0.488685 0.746783 In\n0.726938 0.176208 0.248365 In\n0.760743 0.698883 0.080573 Br\n0.758254 0.697805 0.419814 Br\n0.809283 0.387948 0.128457 Br\n0.803484 0.392924 0.373880 Br\n0.827547 0.017600 0.604669 Br\n0.823560 0.016459 0.894795 Br\n0.909947 0.848243 0.249701 Br\n0.908887 0.460637 0.753602 Br\n0.938323 0.132207 0.127114 Br\n0.939777 0.132825 0.374045 Br\n0.958178 0.740863 0.605643 Br\n0.959406 0.738174 0.892791 Br\n0.041822 0.240863 0.894357 Br\n0.040594 0.238174 0.607209 Br\n0.060223 0.632825 0.125955 Br\n0.061677 0.632207 0.372886 Br\n0.091113 0.960637 0.746398 Br\n0.090053 0.348243 0.250299 Br\n0.172453 0.517600 0.895331 Br\n0.176440 0.516459 0.605205 Br\n0.196516 0.892924 0.126120 Br\n0.190717 0.887948 0.371543 Br\n0.241746 0.197805 0.080186 Br\n0.239257 0.198883 0.419427 Br\n0.258254 0.802195 0.580186 Br\n0.260743 0.801117 0.919427 Br\n0.303484 0.107076 0.626120 Br\n0.309283 0.112052 0.871543 Br\n0.327547 0.482400 0.395331 Br\n0.323560 0.483541 0.105205 Br\n0.409947 0.651757 0.750299 Br\n0.408887 0.039363 0.246398 Br\n0.439777 0.367175 0.625955 Br\n0.438323 0.367793 0.872886 Br\n0.458178 0.759137 0.394357 Br\n0.459406 0.761826 0.107209 Br\n0.541822 0.259137 0.105643 Br\n0.540594 0.261826 0.392791 Br\n0.560223 0.867175 0.874045 Br\n0.561677 0.867793 0.627114 Br\n0.591113 0.539363 0.253602 Br\n0.590053 0.151757 0.749701 Br\n0.676440 0.983541 0.394795 Br\n0.672453 0.982400 0.104669 Br\n0.696516 0.607076 0.873880 Br\n0.690717 0.612052 0.628457 Br\n0.739257 0.301117 0.580573 Br\n0.741746 0.302195 0.919814 Br\n",
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"elements": [
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"formula_full": "In32 Br48",
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{
"id": "mp-647549",
"created_at": "2022-09-04T14:39:27.741449Z",
"structure_string": "C16 Se16 Cl48 F48\n1.0\n7.739865 0.000000 0.000000\n0.000000 19.530119 0.000000\n0.000000 0.000000 19.690189\nC Se Cl F\n16 16 48 48\ndirect\n0.821233 0.923067 0.403316 C\n0.321233 0.576933 0.596684 C\n0.595348 0.697387 0.410544 C\n0.321233 0.923067 0.096684 C\n0.678767 0.423067 0.403316 C\n0.178767 0.423067 0.096684 C\n0.678767 0.076933 0.903316 C\n0.095348 0.697387 0.089456 C\n0.821233 0.576933 0.903316 C\n0.904652 0.197387 0.410544 C\n0.904652 0.302613 0.910544 C\n0.404652 0.302613 0.589456 C\n0.404652 0.197387 0.089456 C\n0.095348 0.802613 0.589456 C\n0.595348 0.802613 0.910544 C\n0.178767 0.076933 0.596684 C\n0.907849 0.433603 0.341805 Se\n0.407849 0.066397 0.658195 Se\n0.910258 0.742731 0.157371 Se\n0.089742 0.242731 0.342629 Se\n0.089742 0.257269 0.842629 Se\n0.589742 0.257269 0.657371 Se\n0.092151 0.566397 0.658195 Se\n0.910258 0.757269 0.657371 Se\n0.410258 0.742731 0.342629 Se\n0.407849 0.433603 0.158195 Se\n0.592151 0.566397 0.841805 Se\n0.907849 0.066397 0.841805 Se\n0.589742 0.242731 0.157371 Se\n0.092151 0.933603 0.158195 Se\n0.592151 0.933603 0.341805 Se\n0.410258 0.757269 0.842629 Se\n0.943357 0.659221 0.233018 Cl\n0.515563 0.472704 0.900655 Cl\n0.515563 0.027296 0.400655 Cl\n0.753026 0.489924 0.260675 Cl\n0.753026 0.010076 0.760675 Cl\n0.443357 0.659221 0.266982 Cl\n0.246974 0.989924 0.239325 Cl\n0.484437 0.527296 0.099345 Cl\n0.246974 0.510076 0.739325 Cl\n0.015563 0.027296 0.099345 Cl\n0.855444 0.316480 0.277844 Cl\n0.015563 0.472704 0.599345 Cl\n0.056643 0.340779 0.766982 Cl\n0.984437 0.527296 0.400655 Cl\n0.304665 0.192862 0.401307 Cl\n0.253026 0.010076 0.739325 Cl\n0.195335 0.692862 0.401307 Cl\n0.084022 0.355733 0.422121 Cl\n0.943357 0.840779 0.733018 Cl\n0.355444 0.183520 0.722156 Cl\n0.415978 0.644267 0.922121 Cl\n0.695335 0.807138 0.598693 Cl\n0.746974 0.989924 0.260675 Cl\n0.443357 0.840779 0.766982 Cl\n0.804665 0.307138 0.598693 Cl\n0.144556 0.816480 0.222156 Cl\n0.484437 0.972704 0.599345 Cl\n0.144556 0.683520 0.722156 Cl\n0.804665 0.192862 0.098693 Cl\n0.195335 0.807138 0.901307 Cl\n0.304665 0.307138 0.901307 Cl\n0.056643 0.159221 0.266982 Cl\n0.253026 0.489924 0.239325 Cl\n0.415978 0.855733 0.422121 Cl\n0.915978 0.644267 0.577879 Cl\n0.644556 0.683520 0.777844 Cl\n0.355444 0.316480 0.222156 Cl\n0.984437 0.972704 0.900655 Cl\n0.556643 0.159221 0.233018 Cl\n0.084022 0.144267 0.922121 Cl\n0.644556 0.816480 0.277844 Cl\n0.584022 0.355733 0.077879 Cl\n0.915978 0.855733 0.077879 Cl\n0.746974 0.510076 0.760675 Cl\n0.584022 0.144267 0.577879 Cl\n0.695335 0.692862 0.098693 Cl\n0.556643 0.340779 0.733018 Cl\n0.855444 0.183520 0.777844 Cl\n0.774829 0.590817 0.967264 F\n0.745810 0.216909 0.392696 F\n0.225171 0.090817 0.532736 F\n0.745810 0.283091 0.892696 F\n0.418784 0.872730 0.121753 F\n0.581216 0.127270 0.878247 F\n0.418177 0.129190 0.093303 F\n0.591204 0.017931 0.901743 F\n0.908796 0.517931 0.901743 F\n0.774829 0.909183 0.467264 F\n0.581216 0.372730 0.378247 F\n0.418177 0.370810 0.593303 F\n0.440197 0.217655 0.026148 F\n0.081216 0.127270 0.621753 F\n0.059803 0.782345 0.526148 F\n0.918177 0.370810 0.906697 F\n0.559803 0.782345 0.973852 F\n0.440197 0.282345 0.526148 F\n0.245810 0.216909 0.107304 F\n0.754190 0.716909 0.392696 F\n0.559803 0.717655 0.473852 F\n0.918784 0.872730 0.378247 F\n0.725171 0.409183 0.467264 F\n0.254190 0.716909 0.107304 F\n0.754190 0.783091 0.892696 F\n0.408796 0.982069 0.098257 F\n0.940197 0.282345 0.973852 F\n0.918177 0.129190 0.406697 F\n0.408796 0.517931 0.598257 F\n0.081823 0.870810 0.593303 F\n0.091204 0.017931 0.598257 F\n0.908796 0.982069 0.401743 F\n0.274829 0.590817 0.532736 F\n0.091204 0.482069 0.098257 F\n0.274829 0.909183 0.032736 F\n0.254190 0.783091 0.607304 F\n0.940197 0.217655 0.473852 F\n0.245810 0.283091 0.607304 F\n0.581823 0.629190 0.406697 F\n0.418784 0.627270 0.621753 F\n0.081823 0.629190 0.093303 F\n0.225171 0.409183 0.032736 F\n0.059803 0.717655 0.026148 F\n0.581823 0.870810 0.906697 F\n0.081216 0.372730 0.121753 F\n0.918784 0.627270 0.878247 F\n0.591204 0.482069 0.401743 F\n0.725171 0.090817 0.967264 F\n",
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{
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"created_at": "2022-09-04T14:45:19.557776Z",
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C\n0.275164 0.315167 0.622293 C\n0.724836 0.815167 0.377707 C\n0.775164 0.815167 0.877707 C\n0.224836 0.315167 0.122293 C\n0.224240 0.387634 0.573856 N\n0.775760 0.887634 0.426144 N\n0.724240 0.887634 0.926144 N\n0.275760 0.387634 0.073856 N\n0.059377 0.486209 0.648433 N\n0.940623 0.986209 0.351567 N\n0.559377 0.986209 0.851567 N\n0.440623 0.486209 0.148433 N\n",
"nsites": 304,
"nelements": 5,
"elements": [
"Si",
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N-Si",
"density": 0.8497440168087543,
"density_atomic": 0.10225337213155969,
"volume": 2973.0070868359444,
"volume_molar": 5.889429985988026,
"formula_full": "Si4 B8 H200 C84 N8",
"formula_reduced": "SiB2H50C21N2",
"formula_anonymous": "AB2C2D21E50",
"energy": -1653.92830737,
"energy_per_atom": -5.440553642664474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1651.04030737,
"band_gap": 4.3716,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0279822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.413000Z",
"spacegroup": 33
},
{
"id": "mp-651768",
"created_at": "2022-09-04T14:46:11.004340Z",
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}