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{
"id": "mp-24830",
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"structure_string": "Si4 P12 H116 C40 Br4 N4\n1.0\n11.265736 0.000000 0.000000\n0.000000 11.959200 0.000000\n0.000000 3.067535 15.067900\nSi P H C Br N\n4 12 116 40 4 4\ndirect\n0.599738 0.748541 0.091744 Si\n0.900262 0.248541 0.091744 Si\n0.099738 0.751459 0.908256 Si\n0.400262 0.251459 0.908256 Si\n0.926487 0.339116 0.268203 P\n0.455566 0.726154 0.367768 P\n0.044434 0.226154 0.367768 P\n0.544434 0.273846 0.632232 P\n0.955566 0.773846 0.632232 P\n0.726063 0.757145 0.752811 P\n0.773937 0.257145 0.752811 P\n0.273937 0.242855 0.247189 P\n0.573513 0.839116 0.268203 P\n0.073513 0.660884 0.731797 P\n0.426487 0.160884 0.731797 P\n0.226063 0.742855 0.247189 P\n0.524759 0.591532 0.021378 H\n0.024759 0.908468 0.978622 H\n0.475241 0.408468 0.978622 H\n0.975241 0.091532 0.021378 H\n0.404280 0.659287 0.065044 H\n0.904280 0.840713 0.934956 H\n0.595720 0.340713 0.934956 H\n0.095720 0.159287 0.065044 H\n0.495464 0.560452 0.136824 H\n0.995464 0.939548 0.863176 H\n0.504536 0.439548 0.863176 H\n0.004536 0.060452 0.136824 H\n0.782172 0.642337 0.060984 H\n0.282172 0.857663 0.939016 H\n0.217828 0.357663 0.939016 H\n0.717828 0.142337 0.060984 H\n0.750033 0.617259 0.176322 H\n0.250033 0.882741 0.823678 H\n0.249967 0.382741 0.823678 H\n0.749967 0.117259 0.176322 H\n0.819212 0.747099 0.123650 H\n0.319212 0.752901 0.876350 H\n0.180788 0.252901 0.876350 H\n0.680788 0.247099 0.123650 H\n0.515075 0.895080 0.968725 H\n0.015075 0.604920 0.031275 H\n0.484925 0.104920 0.031275 H\n0.984925 0.395080 0.968725 H\n0.068380 0.172823 0.523841 H\n0.568380 0.327177 0.476159 H\n0.931620 0.827177 0.476159 H\n0.431620 0.672823 0.523841 H\n0.914963 0.198763 0.493763 H\n0.414963 0.301237 0.506237 H\n0.085037 0.801237 0.506237 H\n0.585037 0.698763 0.493763 H\n0.016015 0.317412 0.492768 H\n0.516015 0.182588 0.507232 H\n0.983985 0.682588 0.507232 H\n0.483985 0.817412 0.492768 H\n0.634325 0.821663 0.928897 H\n0.134325 0.678337 0.071103 H\n0.365675 0.178337 0.071103 H\n0.865675 0.321663 0.928897 H\n0.242893 0.204330 0.405518 H\n0.742893 0.295670 0.594482 H\n0.757107 0.795670 0.594482 H\n0.257107 0.704330 0.405518 H\n0.210767 0.352008 0.365297 H\n0.710767 0.147992 0.634703 H\n0.789233 0.647992 0.634703 H\n0.289233 0.852008 0.365297 H\n0.663881 0.928526 0.990984 H\n0.163881 0.571474 0.009016 H\n0.336119 0.071474 0.009016 H\n0.836119 0.428526 0.990984 H\n0.717173 0.363461 0.272025 H\n0.217173 0.136539 0.727975 H\n0.282827 0.636539 0.727975 H\n0.782827 0.863461 0.272025 H\n0.778460 0.349284 0.380901 H\n0.278460 0.150716 0.619099 H\n0.221540 0.650716 0.619099 H\n0.721540 0.849284 0.380901 H\n0.756942 0.224500 0.333091 H\n0.256942 0.275500 0.666909 H\n0.243058 0.775500 0.666909 H\n0.743058 0.724500 0.333091 H\n0.547352 0.990374 0.350295 H\n0.047352 0.509626 0.649705 H\n0.452648 0.009626 0.649705 H\n0.952648 0.490374 0.350295 H\n0.299512 0.378902 0.109164 H\n0.799512 0.121098 0.890836 H\n0.700488 0.621098 0.890836 H\n0.200488 0.878902 0.109164 H\n0.279556 0.454437 0.197188 H\n0.779556 0.045563 0.802812 H\n0.720444 0.545563 0.802812 H\n0.220444 0.954437 0.197188 H\n0.155115 0.389603 0.152894 H\n0.655115 0.110397 0.847106 H\n0.844885 0.610397 0.847106 H\n0.344885 0.889603 0.152894 H\n0.434837 0.994588 0.265649 H\n0.934837 0.505412 0.734351 H\n0.565163 0.005412 0.734351 H\n0.065163 0.494588 0.265649 H\n0.487579 0.259898 0.226141 H\n0.987579 0.240102 0.773859 H\n0.512421 0.740102 0.773859 H\n0.012421 0.759898 0.226141 H\n0.453079 0.197705 0.338152 H\n0.953079 0.302295 0.661848 H\n0.546921 0.802295 0.661848 H\n0.046921 0.697705 0.338152 H\n0.439895 0.348948 0.300066 H\n0.939895 0.151052 0.699934 H\n0.560105 0.651052 0.699934 H\n0.060105 0.848948 0.300066 H\n0.581907 0.041755 0.235600 H\n0.081907 0.458245 0.764400 H\n0.418093 0.958245 0.764400 H\n0.918093 0.541755 0.235600 H\n0.085354 0.028098 0.395719 H\n0.585354 0.471902 0.604281 H\n0.914646 0.971902 0.604281 H\n0.414646 0.528098 0.395719 H\n0.041815 0.079594 0.281794 H\n0.541815 0.420406 0.718206 H\n0.958185 0.920406 0.718206 H\n0.458185 0.579594 0.281794 H\n0.930530 0.056785 0.369144 H\n0.430530 0.443215 0.630856 H\n0.069470 0.943215 0.630856 H\n0.569470 0.556785 0.369144 H\n0.971042 0.479557 0.282096 C\n0.471042 0.020443 0.717904 C\n0.028958 0.520443 0.717904 C\n0.528958 0.979557 0.282096 C\n0.477411 0.582846 0.351154 C\n0.977411 0.917154 0.648846 C\n0.522589 0.417154 0.648846 C\n0.022589 0.082846 0.351154 C\n0.072005 0.765313 0.281789 C\n0.572005 0.734687 0.718211 C\n0.927995 0.234687 0.718211 C\n0.427995 0.265313 0.281789 C\n0.250365 0.880487 0.170411 C\n0.750365 0.619513 0.829589 C\n0.749635 0.119513 0.829589 C\n0.249635 0.380487 0.170411 C\n0.003851 0.129462 0.077577 C\n0.396455 0.141946 0.014706 C\n0.103545 0.641946 0.014706 C\n0.603545 0.858054 0.985294 C\n0.718917 0.815365 0.319300 C\n0.218917 0.684635 0.680700 C\n0.281083 0.184635 0.680700 C\n0.781083 0.315365 0.319300 C\n0.300716 0.765638 0.351182 C\n0.800716 0.734362 0.648818 C\n0.699284 0.234362 0.648818 C\n0.199284 0.265638 0.351182 C\n0.493645 0.730165 0.481065 C\n0.993645 0.769835 0.518935 C\n0.506355 0.269835 0.518935 C\n0.006355 0.230165 0.481065 C\n0.747835 0.183266 0.115201 C\n0.247835 0.316734 0.884799 C\n0.252165 0.816734 0.884799 C\n0.752165 0.683266 0.115201 C\n0.496149 0.629462 0.077577 C\n0.996149 0.870538 0.922423 C\n0.503851 0.370538 0.922423 C\n0.896455 0.358054 0.985294 C\n0.273452 0.986476 0.512383 Br\n0.773452 0.513524 0.487617 Br\n0.726548 0.013524 0.487617 Br\n0.226548 0.486476 0.512383 Br\n0.447765 0.186484 0.825005 N\n0.552235 0.813516 0.174995 N\n0.052235 0.686484 0.825005 N\n0.947765 0.313516 0.174995 N\n",
"nsites": 180,
"nelements": 6,
"elements": [
"Si",
"P",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-P-Si",
"density": 1.191790391891707,
"density_atomic": 0.08866619611568377,
"volume": 2030.0859615670443,
"volume_molar": 6.7919241196981615,
"formula_full": "Si4 P12 H116 C40 Br4 N4",
"formula_reduced": "SiP3H29C10BrN",
"formula_anonymous": "ABCD3E10F29",
"energy": -930.15465205,
"energy_per_atom": -5.167525844722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -926.57465205,
"band_gap": 4.0491,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000712,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.434000Z",
"spacegroup": 14
},
{
"id": "mp-1199716",
"created_at": "2022-09-04T14:46:38.856390Z",
"structure_string": "Si8 H64 C8 N32 F48\n1.0\n7.620110 0.000000 0.000000\n0.000000 10.518487 0.000000\n0.000000 0.000000 17.952000\nSi H C N F\n8 64 8 32 48\ndirect\n0.111980 0.450997 0.133937 Si\n0.111980 0.049003 0.366063 Si\n0.388020 0.950997 0.866063 Si\n0.388020 0.549003 0.633937 Si\n0.888020 0.549003 0.866063 Si\n0.888020 0.950997 0.633937 Si\n0.611980 0.049003 0.133937 Si\n0.611980 0.450997 0.366063 Si\n0.522152 0.759865 0.163799 H\n0.522152 0.740135 0.336201 H\n0.977848 0.259865 0.836201 H\n0.977848 0.240135 0.663799 H\n0.477848 0.240135 0.836201 H\n0.477848 0.259865 0.663799 H\n0.022152 0.740135 0.163799 H\n0.022152 0.759865 0.336201 H\n0.475255 0.608757 0.198161 H\n0.475255 0.891243 0.301839 H\n0.024745 0.108757 0.801839 H\n0.024745 0.391243 0.698161 H\n0.524745 0.391243 0.801839 H\n0.524745 0.108757 0.698161 H\n0.975255 0.891243 0.198161 H\n0.975255 0.608757 0.301839 H\n0.632511 0.784695 0.045948 H\n0.632511 0.715305 0.454052 H\n0.867489 0.284695 0.954052 H\n0.867489 0.215305 0.545948 H\n0.367489 0.215305 0.954052 H\n0.367489 0.284695 0.545948 H\n0.132511 0.715305 0.045948 H\n0.132511 0.784695 0.454052 H\n0.692423 0.652343 0.993103 H\n0.692423 0.847657 0.506897 H\n0.807577 0.152343 0.006897 H\n0.807577 0.347657 0.493103 H\n0.307577 0.347657 0.006897 H\n0.307577 0.152343 0.493103 H\n0.192423 0.847657 0.993103 H\n0.192423 0.652343 0.506897 H\n0.730485 0.460145 0.055709 H\n0.730485 0.039855 0.444291 H\n0.769515 0.960145 0.944291 H\n0.769515 0.539855 0.555709 H\n0.269515 0.539855 0.944291 H\n0.269515 0.960145 0.555709 H\n0.230485 0.039855 0.055709 H\n0.230485 0.460145 0.444291 H\n0.497867 0.390590 0.171818 H\n0.497867 0.109410 0.328182 H\n0.002133 0.890590 0.828182 H\n0.002133 0.609410 0.671818 H\n0.502133 0.609410 0.828182 H\n0.502133 0.890590 0.671818 H\n0.997867 0.109410 0.171818 H\n0.997867 0.390590 0.328182 H\n0.684418 0.320962 0.142158 H\n0.684418 0.179038 0.357842 H\n0.815582 0.820962 0.857842 H\n0.815582 0.679038 0.642158 H\n0.315582 0.679038 0.857842 H\n0.315582 0.820962 0.642158 H\n0.184418 0.179038 0.142158 H\n0.184418 0.320962 0.357842 H\n0.695916 0.447459 0.200789 H\n0.695916 0.052541 0.299211 H\n0.804084 0.947459 0.799211 H\n0.804084 0.552541 0.700789 H\n0.304084 0.552541 0.799211 H\n0.304084 0.947459 0.700789 H\n0.195916 0.052541 0.200789 H\n0.195916 0.447459 0.299211 H\n0.609173 0.615251 0.099810 C\n0.609173 0.884749 0.400190 C\n0.890827 0.115251 0.900190 C\n0.890827 0.384749 0.599810 C\n0.390827 0.384749 0.900190 C\n0.390827 0.115251 0.599810 C\n0.109173 0.884749 0.099810 C\n0.109173 0.615251 0.400190 C\n0.548536 0.663912 0.163416 N\n0.548536 0.836088 0.336584 N\n0.951464 0.163912 0.836584 N\n0.951464 0.336088 0.663416 N\n0.451464 0.336088 0.836584 N\n0.451464 0.163912 0.663416 N\n0.048536 0.836088 0.163416 N\n0.048536 0.663912 0.336584 N\n0.650186 0.688650 0.042676 N\n0.650186 0.811350 0.457324 N\n0.849814 0.188650 0.957324 N\n0.849814 0.311350 0.542676 N\n0.349814 0.311350 0.957324 N\n0.349814 0.188650 0.542676 N\n0.150186 0.811350 0.042676 N\n0.150186 0.688650 0.457324 N\n0.631086 0.486887 0.091140 N\n0.631086 0.013113 0.408860 N\n0.868914 0.986887 0.908860 N\n0.868914 0.513113 0.591140 N\n0.368914 0.513113 0.908860 N\n0.368914 0.986887 0.591140 N\n0.131086 0.013113 0.091140 N\n0.131086 0.486887 0.408860 N\n0.626455 0.408921 0.155823 N\n0.626455 0.091079 0.344177 N\n0.873545 0.908921 0.844177 N\n0.873545 0.591079 0.655823 N\n0.373545 0.591079 0.844177 N\n0.373545 0.908921 0.655823 N\n0.126455 0.091079 0.155823 N\n0.126455 0.408921 0.344177 N\n0.224897 0.540667 0.070387 F\n0.224897 0.959333 0.429613 F\n0.275103 0.040667 0.929613 F\n0.275103 0.459333 0.570387 F\n0.775103 0.459333 0.929613 F\n0.775103 0.040667 0.570387 F\n0.724897 0.959333 0.070387 F\n0.724897 0.540667 0.429613 F\n0.976227 0.395548 0.066205 F\n0.976227 0.104452 0.433795 F\n0.523773 0.895548 0.933795 F\n0.523773 0.604452 0.566205 F\n0.023773 0.604452 0.933795 F\n0.023773 0.895548 0.566205 F\n0.476227 0.104452 0.066205 F\n0.476227 0.395548 0.433795 F\n0.258563 0.325426 0.116530 F\n0.258563 0.174574 0.383470 F\n0.241437 0.825426 0.883470 F\n0.241437 0.674574 0.616530 F\n0.741437 0.674574 0.883470 F\n0.741437 0.825426 0.616530 F\n0.758563 0.174574 0.116530 F\n0.758563 0.325426 0.383470 F\n0.255134 0.502992 0.203607 F\n0.255134 0.997008 0.296393 F\n0.244866 0.002992 0.796393 F\n0.244866 0.497008 0.703607 F\n0.744866 0.497008 0.796393 F\n0.744866 0.002992 0.703607 F\n0.755134 0.997008 0.203607 F\n0.755134 0.502992 0.296393 F\n0.007931 0.360002 0.198344 F\n0.007931 0.139998 0.301656 F\n0.492069 0.860002 0.801656 F\n0.492069 0.639998 0.698344 F\n0.992069 0.639998 0.801656 F\n0.992069 0.860002 0.698344 F\n0.507931 0.139998 0.198344 F\n0.507931 0.360002 0.301656 F\n0.974528 0.577201 0.152401 F\n0.974528 0.922799 0.347599 F\n0.525472 0.077201 0.847599 F\n0.525472 0.422799 0.652401 F\n0.025472 0.422799 0.847599 F\n0.025472 0.077201 0.652401 F\n0.474528 0.922799 0.152401 F\n0.474528 0.577201 0.347599 F\n",
"nsites": 160,
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"elements": [
"Si",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Si",
"density": 2.0142834037055475,
"density_atomic": 0.11119688667663448,
"volume": 1438.8892061815288,
"volume_molar": 5.4157458360436435,
"formula_full": "Si8 H64 C8 N32 F48",
"formula_reduced": "SiH8C(N2F3)2",
"formula_anonymous": "ABC4D6E8",
"energy": -930.11971893,
"energy_per_atom": -5.8132482433125,
"energy_above_hull": null,
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"energy_uncorrected": -896.39171893,
"band_gap": 5.4037,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.803000Z",
"spacegroup": 56
},
{
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"nelements": 2,
"elements": [
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],
"chemical_system": "O-Y",
"density": 4.704693617298841,
"density_atomic": 0.06273490933266929,
"volume": 1594.0088391571942,
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"formula_full": "Y40 O60",
"formula_reduced": "Y2O3",
"formula_anonymous": "A2B3",
"energy": -928.38733891,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.771000Z",
"spacegroup": 1
},
{
"id": "mp-1245948",
"created_at": "2022-09-04T14:41:26.168171Z",
"structure_string": "Ca12 Mn48 N48\n1.0\n10.630268 0.000000 0.000000\n0.000000 10.630268 0.000000\n-0.000000 0.000000 10.630268\nCa Mn N\n12 48 48\ndirect\n0.281653 0.718347 0.218347 Ca\n0.718347 0.218347 0.281653 Ca\n0.218347 0.281653 0.718347 Ca\n0.781653 0.781653 0.781653 Ca\n0.718347 0.281653 0.781653 Ca\n0.281653 0.781653 0.718347 Ca\n0.781653 0.718347 0.281653 Ca\n0.218347 0.218347 0.218347 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n-0.000000 -0.000000 0.500000 Ca\n-0.000000 0.500000 -0.000000 Ca\n0.395061 0.724209 0.966064 Mn\n0.604939 0.224209 0.533936 Mn\n0.104939 0.275791 0.466064 Mn\n0.895061 0.775791 0.033936 Mn\n0.966064 0.395061 0.724209 Mn\n0.533936 0.604939 0.224209 Mn\n0.466064 0.104939 0.275791 Mn\n0.033936 0.895061 0.775791 Mn\n0.724209 0.966064 0.395061 Mn\n0.224209 0.533936 0.604939 Mn\n0.275791 0.466064 0.104939 Mn\n0.775791 0.033936 0.895061 Mn\n0.604939 0.275791 0.033936 Mn\n0.395061 0.775791 0.466064 Mn\n0.895061 0.724209 0.533936 Mn\n0.104939 0.224209 0.966064 Mn\n0.033936 0.604939 0.275791 Mn\n0.466064 0.395061 0.775791 Mn\n0.533936 0.895061 0.724209 Mn\n0.966064 0.104939 0.224209 Mn\n0.275791 0.033936 0.604939 Mn\n0.775791 0.466064 0.395061 Mn\n0.724209 0.533936 0.895061 Mn\n0.224209 0.966064 0.104939 Mn\n0.259066 0.980752 0.362520 Mn\n0.740934 0.480752 0.137480 Mn\n0.240934 0.019248 0.862520 Mn\n0.759066 0.519248 0.637480 Mn\n0.362520 0.259066 0.980752 Mn\n0.137480 0.740934 0.480752 Mn\n0.862520 0.240934 0.019248 Mn\n0.637480 0.759066 0.519248 Mn\n0.980752 0.362520 0.259066 Mn\n0.480752 0.137480 0.740934 Mn\n0.019248 0.862520 0.240934 Mn\n0.519248 0.637480 0.759066 Mn\n0.740934 0.019248 0.637480 Mn\n0.259066 0.519248 0.862520 Mn\n0.759066 0.980752 0.137480 Mn\n0.240934 0.480752 0.362520 Mn\n0.637480 0.740934 0.019248 Mn\n0.862520 0.259066 0.519248 Mn\n0.137480 0.759066 0.980752 Mn\n0.362520 0.240934 0.480752 Mn\n0.019248 0.637480 0.740934 Mn\n0.519248 0.862520 0.259066 Mn\n0.980752 0.137480 0.759066 Mn\n0.480752 0.362520 0.240934 Mn\n0.489906 0.750012 0.118258 N\n0.510094 0.250012 0.381742 N\n0.010094 0.249988 0.618258 N\n0.989906 0.749988 0.881742 N\n0.118258 0.489906 0.750012 N\n0.381742 0.510094 0.250012 N\n0.618258 0.010094 0.249988 N\n0.881742 0.989906 0.749988 N\n0.750012 0.118258 0.489906 N\n0.250012 0.381742 0.510094 N\n0.249988 0.618258 0.010094 N\n0.749988 0.881742 0.989906 N\n0.510094 0.249988 0.881742 N\n0.489906 0.749988 0.618258 N\n0.989906 0.750012 0.381742 N\n0.010094 0.250012 0.118258 N\n0.881742 0.510094 0.249988 N\n0.618258 0.489906 0.749988 N\n0.381742 0.989906 0.750012 N\n0.118258 0.010094 0.250012 N\n0.249988 0.881742 0.510094 N\n0.749988 0.618258 0.489906 N\n0.750012 0.381742 0.989906 N\n0.250012 0.118258 0.010094 N\n0.042029 0.723503 0.132076 N\n0.957971 0.223503 0.367924 N\n0.457971 0.276497 0.632076 N\n0.542029 0.776497 0.867924 N\n0.132076 0.042029 0.723503 N\n0.367924 0.957971 0.223503 N\n0.632076 0.457971 0.276497 N\n0.867924 0.542029 0.776497 N\n0.723503 0.132076 0.042029 N\n0.223503 0.367924 0.957971 N\n0.276497 0.632076 0.457971 N\n0.776497 0.867924 0.542029 N\n0.957971 0.276497 0.867924 N\n0.042029 0.776497 0.632076 N\n0.542029 0.723503 0.367924 N\n0.457971 0.223503 0.132076 N\n0.867924 0.957971 0.276497 N\n0.632076 0.042029 0.776497 N\n0.367924 0.542029 0.723503 N\n0.132076 0.457971 0.223503 N\n0.276497 0.867924 0.957971 N\n0.776497 0.632076 0.042029 N\n0.723503 0.367924 0.542029 N\n0.223503 0.132076 0.457971 N\n",
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}
]
}