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{
"count": 146323,
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"results": [
{
"id": "mp-685014",
"created_at": "2022-09-04T14:48:24.343611Z",
"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",
"nsites": 80,
"nelements": 2,
"elements": [
"In",
"Br"
],
"chemical_system": "Br-In",
"density": 4.186662622920037,
"density_atomic": 0.02685925117244372,
"volume": 2978.489589541353,
"volume_molar": 22.421104450515816,
"formula_full": "In32 Br48",
"formula_reduced": "In2Br3",
"formula_anonymous": "A2B3",
"energy": -252.38401463,
"energy_per_atom": -3.154800182875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.75201463,
"band_gap": 2.1261,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.827000Z",
"spacegroup": 19
},
{
"id": "mp-1196552",
"created_at": "2022-09-04T14:45:43.441208Z",
"structure_string": "H104 Os4 C24 S24 Br12 N48 O4\n1.0\n11.673583 0.000000 0.000000\n0.000000 20.740237 0.000000\n0.000000 0.000000 12.309209\nH Os C S Br N O\n104 4 24 24 12 48 4\ndirect\n0.719403 0.282343 0.799095 H\n0.780597 0.217657 0.799095 H\n0.280597 0.782343 0.700905 H\n0.219403 0.717657 0.700905 H\n0.280597 0.717657 0.200905 H\n0.219403 0.782343 0.200905 H\n0.719403 0.217657 0.299095 H\n0.780597 0.282343 0.299095 H\n0.454680 0.131758 0.386079 H\n0.045320 0.368242 0.386079 H\n0.545320 0.631758 0.113921 H\n0.954680 0.868242 0.113921 H\n0.545320 0.868242 0.613921 H\n0.954680 0.631758 0.613921 H\n0.454680 0.368242 0.886079 H\n0.045320 0.131758 0.886079 H\n0.456970 0.216079 0.398689 H\n0.043030 0.283921 0.398689 H\n0.543030 0.716079 0.101311 H\n0.956970 0.783921 0.101311 H\n0.543030 0.783921 0.601311 H\n0.956970 0.716079 0.601311 H\n0.456970 0.283921 0.898689 H\n0.043030 0.216079 0.898689 H\n0.646793 0.216408 0.624054 H\n0.853207 0.283592 0.624054 H\n0.353207 0.716408 0.875946 H\n0.146793 0.783592 0.875946 H\n0.353207 0.783592 0.375946 H\n0.146793 0.716408 0.375946 H\n0.646793 0.283592 0.124054 H\n0.853207 0.216408 0.124054 H\n0.582823 0.264626 0.521329 H\n0.917177 0.235374 0.521329 H\n0.417177 0.764626 0.978671 H\n0.082823 0.735374 0.978671 H\n0.417177 0.735374 0.478671 H\n0.082823 0.764626 0.478671 H\n0.582823 0.235374 0.021329 H\n0.917177 0.264626 0.021329 H\n0.852792 0.858665 0.482353 H\n0.647208 0.641335 0.482353 H\n0.147208 0.358665 0.017647 H\n0.352792 0.141335 0.017647 H\n0.147208 0.141335 0.517647 H\n0.352792 0.358665 0.517647 H\n0.852792 0.641335 0.982353 H\n0.647208 0.858665 0.982353 H\n0.819417 0.821360 0.357424 H\n0.680583 0.678640 0.357424 H\n0.180583 0.321360 0.142576 H\n0.319417 0.178640 0.142576 H\n0.180583 0.178640 0.642576 H\n0.319417 0.321360 0.642576 H\n0.819417 0.678640 0.857424 H\n0.680583 0.821360 0.857424 H\n0.578711 0.916202 0.298396 H\n0.921289 0.583798 0.298396 H\n0.421289 0.416202 0.201604 H\n0.078711 0.083798 0.201604 H\n0.421289 0.083798 0.701604 H\n0.078711 0.416202 0.701604 H\n0.578711 0.583798 0.798396 H\n0.921289 0.916202 0.798396 H\n0.665600 0.850790 0.258810 H\n0.834400 0.649210 0.258810 H\n0.334400 0.350790 0.241190 H\n0.165600 0.149210 0.241190 H\n0.334400 0.149210 0.741190 H\n0.165600 0.350790 0.741190 H\n0.665600 0.649210 0.758810 H\n0.834400 0.850790 0.758810 H\n0.278508 0.953343 0.625120 H\n0.221492 0.546657 0.625120 H\n0.721492 0.453343 0.874880 H\n0.778508 0.046657 0.874880 H\n0.721492 0.046657 0.374880 H\n0.778508 0.453343 0.374880 H\n0.278508 0.546657 0.125120 H\n0.221492 0.953343 0.125120 H\n0.219952 0.918419 0.740861 H\n0.280048 0.581581 0.740861 H\n0.780048 0.418419 0.759139 H\n0.719952 0.081581 0.759139 H\n0.780048 0.081581 0.259139 H\n0.719952 0.418419 0.259139 H\n0.219952 0.581581 0.240861 H\n0.280048 0.918419 0.240861 H\n0.478469 0.924738 0.893302 H\n0.021531 0.575262 0.893302 H\n0.521531 0.424738 0.606698 H\n0.978469 0.075262 0.606698 H\n0.521531 0.075262 0.106698 H\n0.978469 0.424738 0.106698 H\n0.478469 0.575262 0.393302 H\n0.021531 0.924738 0.393302 H\n0.335116 0.905906 0.900059 H\n0.164884 0.594094 0.900059 H\n0.664884 0.405906 0.599941 H\n0.835116 0.094094 0.599941 H\n0.664884 0.094094 0.099941 H\n0.835116 0.405906 0.099941 H\n0.335116 0.594094 0.400059 H\n0.164884 0.905906 0.400059 H\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.000000 0.000000 Os\n0.558041 0.166746 0.506759 C\n0.941959 0.333254 0.506759 C\n0.441959 0.666746 0.993241 C\n0.058041 0.833254 0.993241 C\n0.441959 0.833254 0.493241 C\n0.058041 0.666746 0.493241 C\n0.558041 0.333254 0.006759 C\n0.941959 0.166746 0.006759 C\n0.713681 0.895514 0.399166 C\n0.786319 0.604486 0.399166 C\n0.286319 0.395514 0.100834 C\n0.213681 0.104486 0.100834 C\n0.286319 0.104486 0.600834 C\n0.213681 0.395514 0.600834 C\n0.713681 0.604486 0.899166 C\n0.786319 0.895514 0.899166 C\n0.390575 0.942637 0.751995 C\n0.109425 0.557363 0.751995 C\n0.609425 0.442637 0.748005 C\n0.890575 0.057363 0.748005 C\n0.609425 0.057363 0.248005 C\n0.890575 0.442637 0.248005 C\n0.390575 0.557363 0.251995 C\n0.109425 0.942637 0.251995 C\n0.603173 0.092761 0.557795 S\n0.896827 0.407239 0.557795 S\n0.396827 0.592761 0.942205 S\n0.103173 0.907239 0.942205 S\n0.396827 0.907239 0.442205 S\n0.103173 0.592761 0.442205 S\n0.603173 0.407239 0.057795 S\n0.896827 0.092761 0.057795 S\n0.686151 0.951499 0.501358 S\n0.813849 0.548501 0.501358 S\n0.313849 0.451499 0.998642 S\n0.186151 0.048501 0.998642 S\n0.313849 0.048501 0.498642 S\n0.186151 0.451499 0.498642 S\n0.686151 0.548501 0.001358 S\n0.813849 0.951499 0.001358 S\n0.512266 0.973993 0.692150 S\n0.987734 0.526007 0.692150 S\n0.487734 0.473993 0.807850 S\n0.012266 0.026007 0.807850 S\n0.487734 0.026007 0.307850 S\n0.012266 0.473993 0.307850 S\n0.512266 0.526007 0.192150 S\n0.987734 0.973993 0.192150 S\n0.250000 0.250000 0.297221 Br\n0.750000 0.750000 0.202779 Br\n0.750000 0.750000 0.702779 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",
"nsites": 220,
"nelements": 7,
"elements": [
"H",
"Os",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-Os-S",
"density": 2.0163095795062427,
"density_atomic": 0.07382010265663559,
"volume": 2980.2180176218503,
"volume_molar": 8.15786018073043,
"formula_full": "H104 Os4 C24 S24 Br12 N48 O4",
"formula_reduced": "H26OsC6S6Br3N12O",
"formula_anonymous": "ABC3D6E6F12G26",
"energy": -1238.18550673,
"energy_per_atom": -5.628115939681819,
"energy_above_hull": null,
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"energy_uncorrected": -1223.36550673,
"band_gap": 0.1293999999999999,
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"is_magnetic": true,
"total_magnetization": 4.4148145,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.238000Z",
"spacegroup": 56
},
{
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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-1202918",
"created_at": "2022-09-04T14:43:11.274202Z",
"structure_string": "Al16 Br48 N16\n1.0\n12.081360 0.000000 0.000000\n0.000000 12.809219 0.000000\n0.000000 0.000000 19.269713\nAl Br N\n16 48 16\ndirect\n0.697644 0.462384 0.290925 Al\n0.197644 0.037616 0.709075 Al\n0.302356 0.962384 0.209075 Al\n0.802356 0.537616 0.790925 Al\n0.302356 0.537616 0.709075 Al\n0.802356 0.962384 0.290925 Al\n0.697644 0.037616 0.790925 Al\n0.197644 0.462384 0.209075 Al\n0.715784 0.244654 0.034634 Al\n0.215784 0.255346 0.965366 Al\n0.284216 0.744654 0.465366 Al\n0.784216 0.755346 0.534634 Al\n0.284216 0.755346 0.965366 Al\n0.784216 0.744654 0.034634 Al\n0.715784 0.255346 0.534634 Al\n0.215784 0.244654 0.465366 Al\n0.639502 0.294012 0.275297 Br\n0.139502 0.205988 0.724703 Br\n0.360498 0.794012 0.224703 Br\n0.860498 0.705988 0.775297 Br\n0.360498 0.705988 0.724703 Br\n0.860498 0.794012 0.275297 Br\n0.639502 0.205988 0.775297 Br\n0.139502 0.294012 0.224703 Br\n0.858324 0.487857 0.349410 Br\n0.358324 0.012143 0.650590 Br\n0.141676 0.987857 0.150590 Br\n0.641676 0.512143 0.849410 Br\n0.141676 0.512143 0.650590 Br\n0.641676 0.987857 0.349410 Br\n0.858324 0.012143 0.849410 Br\n0.358324 0.487857 0.150590 Br\n0.934406 0.089096 0.303511 Br\n0.434406 0.410904 0.696489 Br\n0.065594 0.589096 0.196489 Br\n0.565594 0.910904 0.803511 Br\n0.065594 0.910904 0.696489 Br\n0.565594 0.589096 0.303511 Br\n0.934406 0.410904 0.803511 Br\n0.434406 0.089096 0.196489 Br\n0.865017 0.238487 0.106009 Br\n0.365017 0.261513 0.893991 Br\n0.134983 0.738487 0.393991 Br\n0.634983 0.761513 0.606009 Br\n0.134983 0.761513 0.893991 Br\n0.634983 0.738487 0.106009 Br\n0.865017 0.261513 0.606009 Br\n0.365017 0.238487 0.393991 Br\n0.602899 0.387742 0.042163 Br\n0.102899 0.112258 0.957837 Br\n0.397101 0.887742 0.457837 Br\n0.897101 0.612258 0.542163 Br\n0.397101 0.612258 0.957837 Br\n0.897101 0.887742 0.042163 Br\n0.602899 0.112258 0.542163 Br\n0.102899 0.387742 0.457837 Br\n0.631383 0.089173 0.008759 Br\n0.131383 0.410827 0.991241 Br\n0.368617 0.589173 0.491241 Br\n0.868617 0.910827 0.508759 Br\n0.368617 0.910827 0.991241 Br\n0.868617 0.589173 0.008759 Br\n0.631383 0.410827 0.508759 Br\n0.131383 0.089173 0.491241 Br\n0.756199 0.496693 0.195483 N\n0.256199 0.003307 0.804517 N\n0.243801 0.996693 0.304517 N\n0.743801 0.503307 0.695483 N\n0.243801 0.503307 0.804517 N\n0.743801 0.996693 0.195483 N\n0.756199 0.003307 0.695483 N\n0.256199 0.496693 0.304517 N\n0.799668 0.222372 0.446429 N\n0.299668 0.277628 0.553571 N\n0.200332 0.722372 0.053571 N\n0.700332 0.777628 0.946429 N\n0.200332 0.777628 0.553571 N\n0.700332 0.722372 0.446429 N\n0.799668 0.277628 0.946429 N\n0.299668 0.222372 0.053571 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Al",
"Br",
"N"
],
"chemical_system": "Al-Br-N",
"density": 2.5009104372714486,
"density_atomic": 0.026827256652368434,
"volume": 2982.0417732849783,
"volume_molar": 22.447844138652684,
"formula_full": "Al16 Br48 N16",
"formula_reduced": "AlBr3N",
"formula_anonymous": "ABC3",
"energy": -265.14511957,
"energy_per_atom": -3.3143139946250004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.36911957,
"band_gap": 0.3441999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.223000Z",
"spacegroup": 61
},
{
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{
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}