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"nelements": 6,
"elements": [
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"B",
"P",
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],
"chemical_system": "B-C-H-K-P-Si",
"density": 0.9530539863069554,
"density_atomic": 0.08639753953010698,
"volume": 3796.4044090133116,
"volume_molar": 6.970268821025236,
"formula_full": "K8 Si16 B8 P8 H216 C72",
"formula_reduced": "KSi2BP(H3C)9",
"formula_anonymous": "ABCD2E9F27",
"energy": -1656.61096414,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1656.61096414,
"band_gap": 2.7658,
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"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.467000Z",
"spacegroup": 14
},
{
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N\n0.271107 0.856457 0.719301 N\n0.728893 0.643543 0.219301 N\n0.991951 0.147647 0.837030 N\n0.008049 0.352353 0.337030 N\n0.008049 0.852353 0.162970 N\n0.991951 0.647647 0.662970 N\n0.972286 0.347560 0.958468 N\n0.027714 0.152440 0.458468 N\n0.027714 0.652440 0.041532 N\n0.972286 0.847560 0.541532 N\n0.542976 0.307157 0.981133 N\n0.457024 0.192843 0.481133 N\n0.457024 0.692843 0.018867 N\n0.542976 0.807157 0.518867 N\n0.565691 0.103991 0.860563 N\n0.434309 0.396009 0.360563 N\n0.434309 0.896009 0.139437 N\n0.565691 0.603991 0.639437 N\n0.724711 0.308393 0.776532 N\n0.275289 0.191607 0.276532 N\n0.275289 0.691607 0.223468 N\n0.724711 0.808393 0.723468 N\n0.808620 0.138212 0.043790 N\n0.191380 0.361788 0.543790 N\n0.191380 0.861788 0.956210 N\n0.808620 0.638212 0.456210 N\n0.872518 0.120502 0.838438 O\n0.127482 0.379498 0.338438 O\n0.127482 0.879498 0.161562 O\n0.872518 0.620502 0.661562 O\n0.078311 0.119531 0.803221 O\n0.921689 0.380469 0.303221 O\n0.921689 0.880469 0.196779 O\n0.078311 0.619531 0.696779 O\n0.018026 0.205248 0.872015 O\n0.981974 0.294752 0.372015 O\n0.981974 0.794752 0.127985 O\n0.018026 0.705248 0.627985 O\n0.911491 0.349864 0.901660 O\n0.088509 0.150136 0.401660 O\n0.088509 0.650136 0.098340 O\n0.911491 0.849864 0.598340 O\n0.052639 0.397818 0.976219 O\n0.947361 0.102182 0.476219 O\n0.947361 0.602182 0.023781 O\n0.052639 0.897818 0.523781 O\n0.946593 0.291764 0.995386 O\n0.053407 0.208236 0.495386 O\n0.053407 0.708236 0.004614 O\n0.946593 0.791764 0.504614 O\n0.662162 0.334243 0.983668 O\n0.337838 0.165757 0.483668 O\n0.337838 0.665757 0.016332 O\n0.662162 0.834243 0.516332 O\n0.451088 0.338105 0.008142 O\n0.548912 0.161895 0.508142 O\n0.548912 0.661895 0.991858 O\n0.451088 0.838105 0.491858 O\n0.521847 0.247095 0.949416 O\n0.478153 0.252905 0.449416 O\n0.478153 0.752905 0.050584 O\n0.521847 0.747095 0.550584 O\n0.620515 0.099924 0.918832 O\n0.379485 0.400076 0.418832 O\n0.379485 0.900076 0.081168 O\n0.620515 0.599924 0.581168 O\n0.488948 0.054114 0.838880 O\n0.511052 0.445886 0.338880 O\n0.511052 0.945886 0.161120 O\n0.488948 0.554114 0.661120 O\n0.594265 0.161418 0.826043 O\n0.405735 0.338582 0.326043 O\n0.405735 0.838582 0.173957 O\n0.594265 0.661418 0.673957 O\n0.657580 0.320933 0.829513 O\n0.342420 0.179067 0.329513 O\n0.342420 0.679067 0.170487 O\n0.657580 0.820933 0.670487 O\n0.704115 0.340202 0.722102 O\n0.295885 0.159798 0.222102 O\n0.295885 0.659798 0.277898 O\n0.704115 0.840202 0.777898 O\n0.813047 0.262748 0.781499 O\n0.186953 0.237252 0.281499 O\n0.186953 0.737252 0.218501 O\n0.813047 0.762748 0.718501 O\n0.878525 0.128656 0.990917 O\n0.121475 0.371344 0.490917 O\n0.121475 0.871344 0.009083 O\n0.878525 0.628656 0.509083 O\n0.824710 0.102441 0.096304 O\n0.175290 0.397559 0.596304 O\n0.175290 0.897559 0.903696 O\n0.824710 0.602441 0.403696 O\n0.722509 0.185333 0.040233 O\n0.277491 0.314667 0.540233 O\n0.277491 0.814667 0.959767 O\n0.722509 0.685333 0.459767 O\n0.655443 0.439204 0.113416 O\n0.344557 0.060796 0.613416 O\n0.344557 0.560796 0.886584 O\n0.655443 0.939204 0.386584 O\n",
"nsites": 328,
"nelements": 5,
"elements": [
"La",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-La-N-O",
"density": 1.3676063207175497,
"density_atomic": 0.08823301408206462,
"volume": 3717.4293932079727,
"volume_molar": 6.825269229042623,
"formula_full": "La4 H160 C52 N36 O76",
"formula_reduced": "LaH40C13N9O19",
"formula_anonymous": "AB9C13D19E40",
"energy": -1900.2101426,
"energy_per_atom": -5.793323605487805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1847.9981426,
"band_gap": 3.5408,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.548000Z",
"spacegroup": 14
},
{
"id": "mp-1195290",
"created_at": "2022-09-04T14:42:02.166147Z",
"structure_string": "Ga12 Si20 P40 H144 C48 N16 Cl44\n1.0\n-14.253279 0.000000 0.680234\n-0.021990 0.000000 -15.269059\n0.000000 -26.207070 0.000000\nGa Si P H C N Cl\n12 20 40 144 48 16 44\ndirect\n0.763005 0.859704 0.812750 Ga\n0.236995 0.640296 0.312750 Ga\n0.236995 0.140296 0.187250 Ga\n0.763005 0.359704 0.687250 Ga\n0.742777 0.709334 0.457096 Ga\n0.257223 0.790666 0.957096 Ga\n0.257223 0.290666 0.542904 Ga\n0.742777 0.209335 0.042904 Ga\n0.700795 0.608964 0.825798 Ga\n0.299205 0.891036 0.325798 Ga\n0.299205 0.391036 0.174202 Ga\n0.700795 0.108964 0.674202 Ga\n0.232926 0.743354 0.623147 Si\n0.767074 0.756646 0.123147 Si\n0.767074 0.256646 0.376853 Si\n0.232926 0.243354 0.876853 Si\n0.097500 0.561946 0.635393 Si\n0.902500 0.938054 0.135393 Si\n0.902500 0.438054 0.364607 Si\n0.097500 0.061946 0.864607 Si\n0.343504 0.703983 0.514176 Si\n0.656496 0.796017 0.014176 Si\n0.656496 0.296017 0.485824 Si\n0.343504 0.203983 0.985824 Si\n0.177199 0.950055 0.602956 Si\n0.822801 0.549945 0.102956 Si\n0.822801 0.049945 0.397044 Si\n0.177199 0.450055 0.897044 Si\n0.312392 0.764485 0.741409 Si\n0.687608 0.735515 0.241409 Si\n0.687608 0.235515 0.258591 Si\n0.312392 0.264485 0.758591 Si\n0.400370 0.716374 0.632595 P\n0.599630 0.783626 0.132595 P\n0.599630 0.283626 0.367405 P\n0.400370 0.216374 0.867405 P\n0.063798 0.766536 0.619038 P\n0.936202 0.733464 0.119038 P\n0.936202 0.233464 0.380962 P\n0.063798 0.266536 0.880962 P\n0.961052 0.794893 0.677892 P\n0.038948 0.705107 0.177892 P\n0.038948 0.205107 0.322108 P\n0.961052 0.294893 0.822108 P\n0.955793 0.765253 0.559810 P\n0.044207 0.734747 0.059810 P\n0.044207 0.234747 0.440190 P\n0.955793 0.265253 0.940190 P\n0.476508 0.597930 0.647942 P\n0.523492 0.902070 0.147942 P\n0.523492 0.402070 0.352058 P\n0.476508 0.097930 0.852058 P\n0.531806 0.795702 0.630231 P\n0.468194 0.704298 0.130231 P\n0.468194 0.204298 0.369769 P\n0.531806 0.295702 0.869769 P\n0.863255 0.717766 0.624889 P\n0.136745 0.782234 0.124889 P\n0.136745 0.282234 0.375111 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H\n0.570558 0.709849 0.949028 H\n0.570558 0.209849 0.550972 H\n0.429442 0.290151 0.050972 H\n0.374139 0.861128 0.492024 H\n0.625861 0.638872 0.992024 H\n0.625861 0.138872 0.507976 H\n0.374139 0.361128 0.007976 H\n0.139049 0.735932 0.743442 H\n0.860951 0.764068 0.243442 H\n0.860951 0.264068 0.256558 H\n0.139049 0.235932 0.756558 H\n0.179685 0.797961 0.796612 H\n0.820315 0.702039 0.296612 H\n0.820315 0.202039 0.203388 H\n0.179685 0.297961 0.703388 H\n0.168515 0.850605 0.736479 H\n0.831485 0.649395 0.236479 H\n0.831485 0.149395 0.263521 H\n0.168515 0.350605 0.763521 H\n0.372134 0.544382 0.521212 H\n0.627866 0.955618 0.021212 H\n0.627866 0.455618 0.478788 H\n0.372134 0.044382 0.978788 H\n0.402381 0.588501 0.460599 H\n0.597619 0.911499 0.960599 H\n0.597619 0.411499 0.539401 H\n0.402381 0.088501 0.039401 H\n0.480422 0.607567 0.511991 H\n0.519578 0.892433 0.011991 H\n0.519578 0.392433 0.488009 H\n0.480422 0.107567 0.988009 H\n0.419882 0.651130 0.772989 H\n0.580118 0.848870 0.272989 H\n0.580118 0.348870 0.227011 H\n0.419882 0.151130 0.727011 H\n0.333207 0.676951 0.818084 H\n0.666793 0.823049 0.318084 H\n0.666793 0.323049 0.181916 H\n0.333207 0.176951 0.681916 H\n0.302103 0.607234 0.765716 H\n0.697897 0.892766 0.265716 H\n0.697897 0.392766 0.234284 H\n0.302103 0.107234 0.734284 H\n0.154900 0.990915 0.693824 H\n0.845100 0.509085 0.193824 H\n0.845100 0.009085 0.306176 H\n0.154900 0.490915 0.806176 H\n0.137559 0.080098 0.651504 H\n0.862441 0.419902 0.151504 H\n0.862441 0.919902 0.348496 H\n0.137559 0.580098 0.848496 H\n0.047291 0.997796 0.659344 H\n0.952709 0.502204 0.159344 H\n0.952709 0.002204 0.340656 H\n0.047291 0.497796 0.840656 H\n0.185453 0.757565 0.493704 H\n0.814547 0.742435 0.993704 H\n0.814547 0.242435 0.506296 H\n0.185453 0.257565 0.006296 H\n0.225789 0.686382 0.446132 H\n0.774212 0.813618 0.946132 H\n0.774212 0.313618 0.553868 H\n0.225789 0.186382 0.053868 H\n0.181223 0.640966 0.503860 H\n0.818777 0.859034 0.003860 H\n0.818777 0.359034 0.496140 H\n0.181223 0.140966 0.996140 H\n0.044557 0.962887 0.541849 H\n0.955443 0.537113 0.041849 H\n0.955443 0.037113 0.458151 H\n0.044557 0.462887 0.958151 H\n0.129701 0.050923 0.536528 H\n0.870299 0.449077 0.036528 H\n0.870299 0.949077 0.463472 H\n0.129701 0.550923 0.963472 H\n0.152732 0.947736 0.508996 H\n0.847268 0.552264 0.008996 H\n0.847268 0.052264 0.491004 H\n0.152732 0.447736 0.991004 H\n0.374396 0.919030 0.735927 H\n0.625604 0.580970 0.235927 H\n0.625604 0.080970 0.264073 H\n0.374396 0.419030 0.764073 H\n0.387718 0.873811 0.798050 H\n0.612282 0.626189 0.298050 H\n0.612282 0.126189 0.201950 H\n0.387718 0.373811 0.701950 H\n0.467078 0.847696 0.749011 H\n0.532922 0.652304 0.249011 H\n0.532922 0.152304 0.250989 H\n0.467078 0.347696 0.750989 H\n0.212951 0.509960 0.640159 C\n0.787049 0.990040 0.140159 C\n0.787049 0.490040 0.359841 C\n0.212951 0.009960 0.859841 C\n0.027573 0.518786 0.580138 C\n0.972427 0.981214 0.080138 C\n0.972427 0.481214 0.419862 C\n0.027573 0.018786 0.919862 C\n0.030276 0.546406 0.696032 C\n0.969724 0.953594 0.196032 C\n0.969724 0.453594 0.303968 C\n0.030276 0.046406 0.803968 C\n0.306507 0.973743 0.601054 C\n0.693493 0.526257 0.101054 C\n0.693493 0.026257 0.398946 C\n0.306507 0.473743 0.898946 C\n0.413347 0.801009 0.489468 C\n0.586653 0.698991 0.989468 C\n0.586653 0.198991 0.510532 C\n0.413347 0.301009 0.010532 C\n0.188217 0.789776 0.755225 C\n0.811783 0.710224 0.255225 C\n0.811783 0.210224 0.244775 C\n0.188217 0.289776 0.744775 C\n0.405763 0.601490 0.501845 C\n0.594237 0.898510 0.001845 C\n0.594237 0.398510 0.498155 C\n0.405763 0.101490 0.998155 C\n0.345502 0.665230 0.777288 C\n0.654498 0.834770 0.277288 C\n0.654498 0.334770 0.222712 C\n0.345502 0.165230 0.722712 C\n0.123764 0.009324 0.657208 C\n0.876236 0.490676 0.157208 C\n0.876236 0.990676 0.342792 C\n0.123764 0.509324 0.842792 C\n0.222326 0.696834 0.487531 C\n0.777674 0.803166 0.987531 C\n0.777674 0.303166 0.512469 C\n0.222326 0.196834 0.012469 C\n0.120252 0.979625 0.541754 C\n0.879748 0.520375 0.041754 C\n0.879748 0.020375 0.458246 C\n0.120252 0.479625 0.958246 C\n0.393315 0.860113 0.756972 C\n0.606685 0.639887 0.256972 C\n0.606685 0.139887 0.243028 C\n0.393315 0.360113 0.743028 C\n0.161450 0.832679 0.613294 N\n0.838550 0.667321 0.113294 N\n0.838550 0.167321 0.386706 N\n0.161450 0.332679 0.886706 N\n0.128369 0.677960 0.626493 N\n0.871631 0.822040 0.126493 N\n0.871631 0.322040 0.373507 N\n0.128369 0.177960 0.873507 N\n0.315139 0.743304 0.673327 N\n0.684861 0.756696 0.173327 N\n0.684861 0.256696 0.326673 N\n0.315139 0.243304 0.826673 N\n0.326196 0.718250 0.582724 N\n0.673804 0.781750 0.082724 N\n0.673804 0.281750 0.417276 N\n0.326196 0.218250 0.917276 N\n0.715423 0.818877 0.510268 Cl\n0.284577 0.681123 0.010268 Cl\n0.284577 0.181123 0.489732 Cl\n0.715423 0.318877 0.989732 Cl\n0.649259 0.752612 0.838461 Cl\n0.350741 0.747388 0.338461 Cl\n0.350741 0.247388 0.161539 Cl\n0.649259 0.252612 0.661539 Cl\n0.799580 0.620268 0.763379 Cl\n0.200420 0.879732 0.263379 Cl\n0.200420 0.379732 0.236621 Cl\n0.799580 0.120268 0.736621 Cl\n0.745931 0.868369 0.730080 Cl\n0.254069 0.631631 0.230080 Cl\n0.254069 0.131631 0.269920 Cl\n0.745931 0.368369 0.769920 Cl\n0.897925 0.817760 0.837868 Cl\n0.102075 0.682240 0.337868 Cl\n0.102075 0.182240 0.162132 Cl\n0.897925 0.317760 0.662132 Cl\n0.777482 0.595561 0.504429 Cl\n0.222518 0.904439 0.004429 Cl\n0.222518 0.404439 0.495571 Cl\n0.777482 0.095561 0.995571 Cl\n0.718227 0.974270 0.854188 Cl\n0.281773 0.525730 0.354188 Cl\n0.281773 0.025730 0.145812 Cl\n0.718227 0.474270 0.645812 Cl\n0.617598 0.677681 0.410492 Cl\n0.382402 0.822319 0.910492 Cl\n0.382402 0.322319 0.589508 Cl\n0.617598 0.177681 0.089508 Cl\n0.862056 0.748410 0.407427 Cl\n0.137944 0.751590 0.907427 Cl\n0.137944 0.251590 0.592573 Cl\n0.862056 0.248410 0.092573 Cl\n0.568596 0.539219 0.807413 Cl\n0.431404 0.960781 0.307413 Cl\n0.431404 0.460781 0.192587 Cl\n0.568596 0.039219 0.692587 Cl\n0.759087 0.571028 0.898488 Cl\n0.240913 0.928972 0.398488 Cl\n0.240913 0.428972 0.101512 Cl\n0.759087 0.071028 0.601512 Cl\n",
"nsites": 324,
"nelements": 7,
"elements": [
"Ga",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Ga-H-N-P-Si",
"density": 1.4972454468269762,
"density_atomic": 0.05680278550441748,
"volume": 5703.945627363695,
"volume_molar": 10.601840572645273,
"formula_full": "Ga12 Si20 P40 H144 C48 N16 Cl44",
"formula_reduced": "Ga3Si5P10H36C12N4Cl11",
"formula_anonymous": "A3B4C5D10E11F12G36",
"energy": -1662.5520139399998,
"energy_per_atom": -5.1313333763580244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1635.53601394,
"band_gap": 3.1262,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.314000Z",
"spacegroup": 14
},
{
"id": "mp-1205240",
"created_at": "2022-09-04T14:41:50.028718Z",
"structure_string": "Al8 B24 H240 N48\n1.0\n-0.000000 0.000000 13.497795\n13.630563 0.000000 -0.000000\n0.000000 15.407222 0.000000\nAl B H N\n8 24 240 48\ndirect\n0.935321 0.285854 0.866284 Al\n0.435321 0.214146 0.633716 Al\n0.064679 0.785854 0.633716 Al\n0.564679 0.714146 0.866284 Al\n0.064679 0.714146 0.133716 Al\n0.564679 0.785854 0.366284 Al\n0.935321 0.214146 0.366284 Al\n0.435321 0.285854 0.133716 Al\n0.083256 0.475109 0.671730 B\n0.583256 0.024891 0.828270 B\n0.916744 0.975109 0.828270 B\n0.416744 0.524891 0.671730 B\n0.916744 0.524891 0.328270 B\n0.416744 0.975109 0.171730 B\n0.083256 0.024891 0.171730 B\n0.583256 0.475109 0.328270 B\n0.882077 0.893760 0.412871 B\n0.382077 0.606240 0.087129 B\n0.117923 0.393760 0.087129 B\n0.617923 0.106240 0.412871 B\n0.117923 0.106240 0.587129 B\n0.617923 0.393760 0.912871 B\n0.882077 0.606240 0.912871 B\n0.382077 0.893760 0.587129 B\n0.721184 0.779420 0.124353 B\n0.221184 0.720580 0.375647 B\n0.278816 0.279420 0.375647 B\n0.778816 0.220580 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"nsites": 320,
"nelements": 4,
"elements": [
"Al",
"B",
"H",
"N"
],
"chemical_system": "Al-B-H-N",
"density": 0.8139922773733809,
"density_atomic": 0.11288832149655349,
"volume": 2834.6599166129836,
"volume_molar": 5.33460032017914,
"formula_full": "Al8 B24 H240 N48",
"formula_reduced": "AlB3(H5N)6",
"formula_anonymous": "AB3C6D30",
"energy": -1524.54463,
"energy_per_atom": -4.76420196875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1507.21663,
"band_gap": 5.5391,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.452000Z",
"spacegroup": 60
},
{
"id": "mp-1205212",
"created_at": "2022-09-04T14:39:21.661648Z",
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"nsites": 320,
"nelements": 2,
"elements": [
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],
"chemical_system": "B-F",
"density": 1.7736003604182775,
"density_atomic": 0.06792959887828862,
"volume": 4710.759452199225,
"volume_molar": 8.865267658638821,
"formula_full": "B128 F192",
"formula_reduced": "B2F3",
"formula_anonymous": "A2B3",
"energy": -1964.83759758,
"energy_per_atom": -6.1401174924375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1876.13359758,
"band_gap": 2.4177,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.510000Z",
"spacegroup": 13
},
{
"id": "mp-1205185",
"created_at": "2022-09-04T14:40:30.641778Z",
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{
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"elements": [
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"density": 2.7809851625435837,
"density_atomic": 0.07019137044572522,
"volume": 4444.990858830017,
"volume_molar": 8.579602765637066,
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"formation_energy": null,
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"band_gap": 4.9039,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:36:02.680000Z",
"spacegroup": 14
},
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"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-1201539",
"created_at": "2022-09-04T14:40:55.486739Z",
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O\n0.392306 0.594228 0.100906 O\n0.087439 0.905772 0.399094 O\n0.810098 0.197731 0.447721 O\n0.455550 0.302269 0.052279 O\n0.189902 0.802269 0.552279 O\n0.544450 0.697731 0.947721 O\n0.793489 0.152002 0.029474 O\n0.974966 0.347998 0.470526 O\n0.206511 0.847998 0.970526 O\n0.025035 0.652002 0.529474 O\n0.769293 0.273075 0.874575 O\n0.916943 0.226925 0.625425 O\n0.230707 0.726925 0.125425 O\n0.083057 0.773075 0.374575 O\n",
"nsites": 304,
"nelements": 4,
"elements": [
"Zn",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P-Zn",
"density": 6.895494938380161,
"density_atomic": 0.06829455890640258,
"volume": 4451.3062953760455,
"volume_molar": 8.81789245941733,
"formula_full": "Zn16 Bi64 P32 O192",
"formula_reduced": "ZnBi4(PO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -2046.25446257,
"energy_per_atom": -6.731100205822369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1914.35046257,
"band_gap": 3.1599,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.032000Z",
"spacegroup": 15
},
{
"id": "mp-1198815",
"created_at": "2022-09-04T14:39:05.157343Z",
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H\n0.750777 0.064607 0.382017 H\n0.750777 0.435393 0.882017 H\n0.249223 0.935393 0.617983 H\n0.318733 0.646884 0.084129 H\n0.681267 0.146884 0.415871 H\n0.681267 0.353116 0.915871 H\n0.318733 0.853116 0.584129 H\n0.950955 0.624377 0.024350 H\n0.049045 0.124377 0.475650 H\n0.049045 0.375623 0.975650 H\n0.950955 0.875623 0.524350 H\n0.122220 0.630212 0.010017 H\n0.877780 0.130212 0.489983 H\n0.877780 0.369788 0.989983 H\n0.122220 0.869788 0.510017 H\n0.060298 0.548430 0.046289 H\n0.939702 0.048430 0.453711 H\n0.939702 0.451570 0.953711 H\n0.060298 0.951570 0.546289 H\n0.883361 0.620305 0.144810 H\n0.116639 0.120305 0.355190 H\n0.116639 0.379695 0.855190 H\n0.883361 0.879695 0.644810 H\n0.005034 0.544452 0.140965 H\n0.994966 0.044452 0.359035 H\n0.994966 0.455548 0.859035 H\n0.005034 0.955548 0.640965 H\n0.022070 0.621640 0.188388 H\n0.977930 0.121640 0.311612 H\n0.977930 0.378360 0.811612 H\n0.022070 0.878360 0.688388 H\n0.488857 0.210574 0.653734 Ir\n0.511143 0.710574 0.846266 Ir\n0.511143 0.789426 0.346266 Ir\n0.488857 0.289426 0.153734 Ir\n0.069323 0.802203 0.095750 Ir\n0.930677 0.302203 0.404250 Ir\n0.930677 0.197797 0.904250 Ir\n0.069323 0.697797 0.595750 Ir\n0.630185 0.126785 0.683783 C\n0.369815 0.626785 0.816217 C\n0.369815 0.873215 0.316217 C\n0.630185 0.373215 0.183783 C\n0.746134 0.133618 0.650599 C\n0.253866 0.633618 0.849401 C\n0.253866 0.866382 0.349401 C\n0.746134 0.366382 0.150599 C\n0.248434 0.819946 0.050744 C\n0.751566 0.319946 0.449256 C\n0.751566 0.180054 0.949256 C\n0.248434 0.680054 0.550744 C\n0.355420 0.812674 0.089842 C\n0.644580 0.312674 0.410158 C\n0.644580 0.187326 0.910158 C\n0.355420 0.687326 0.589842 C\n0.314046 0.187175 0.769092 C\n0.685954 0.687175 0.730908 C\n0.685954 0.812825 0.230908 C\n0.314046 0.312825 0.269092 C\n0.159139 0.156435 0.677143 C\n0.840861 0.656435 0.822857 C\n0.840861 0.843565 0.322857 C\n0.159139 0.343565 0.177143 C\n0.205412 0.311840 0.705863 C\n0.794588 0.811840 0.794137 C\n0.794588 0.688160 0.294137 C\n0.205412 0.188160 0.205863 C\n0.619084 0.404109 0.631572 C\n0.380916 0.904109 0.868428 C\n0.380916 0.595891 0.368428 C\n0.619084 0.095891 0.131572 C\n0.532041 0.385587 0.735897 C\n0.467959 0.885587 0.764103 C\n0.467959 0.614413 0.264103 C\n0.532041 0.114413 0.235897 C\n0.764295 0.310850 0.704275 C\n0.235705 0.810851 0.795725 C\n0.235705 0.689149 0.295725 C\n0.764295 0.189149 0.204275 C\n0.743411 0.731513 0.066836 C\n0.256589 0.231513 0.433164 C\n0.256589 0.268487 0.933164 C\n0.743411 0.768487 0.566836 C\n0.776723 0.894225 0.053284 C\n0.223277 0.394225 0.446716 C\n0.223277 0.105775 0.946716 C\n0.776723 0.605775 0.553284 C\n0.893256 0.790089 0.979703 C\n0.106744 0.290089 0.520297 C\n0.106744 0.209911 0.020297 C\n0.893256 0.709911 0.479703 C\n0.251816 0.629159 0.115465 C\n0.748184 0.129159 0.384535 C\n0.748184 0.370841 0.884535 C\n0.251816 0.870841 0.615465 C\n0.050610 0.612058 0.039547 C\n0.949390 0.112058 0.460453 C\n0.949390 0.387942 0.960453 C\n0.050610 0.887942 0.539547 C\n0.989201 0.607582 0.148275 C\n0.010799 0.107582 0.351725 C\n0.010799 0.392418 0.851725 C\n0.989201 0.892418 0.648275 C\n0.283852 0.089197 0.554377 Cl\n0.716148 0.589197 0.945623 Cl\n0.716148 0.910803 0.445623 Cl\n0.283852 0.410803 0.054377 Cl\n0.973828 0.012338 0.139257 Cl\n0.026172 0.512338 0.360743 Cl\n0.026172 0.987662 0.860743 Cl\n0.973828 0.487662 0.639257 Cl\n",
"nsites": 304,
"nelements": 6,
"elements": [
"B",
"P",
"H",
"Ir",
"C",
"Cl"
],
"chemical_system": "B-C-Cl-H-Ir-P",
"density": 1.485688866768228,
"density_atomic": 0.06933784193959255,
"volume": 4384.330280495984,
"volume_molar": 8.685215160354307,
"formula_full": "B64 P16 H144 Ir8 C64 Cl8",
"formula_reduced": "B8P2H18IrC8Cl",
"formula_anonymous": "ABC2D8E8F18",
"energy": -1625.61263646,
"energy_per_atom": -5.347409988355263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1620.70063646,
"band_gap": 0.2966,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9809745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.591000Z",
"spacegroup": 14
},
{
"id": "mp-1205237",
"created_at": "2022-09-04T14:47:10.159493Z",
"structure_string": "Ti12 C240 Cl48\n1.0\n-13.393756 0.000000 0.872800\n0.020160 0.000000 -18.322818\n0.000000 -19.434273 0.000000\nTi C Cl\n12 240 48\ndirect\n0.159375 0.896274 0.243660 Ti\n0.659375 0.396274 0.256340 Ti\n0.840625 0.103726 0.756340 Ti\n0.340625 0.603726 0.743660 Ti\n0.870859 0.141011 0.410271 Ti\n0.370859 0.641011 0.089729 Ti\n0.129141 0.858989 0.589729 Ti\n0.629141 0.358989 0.910271 Ti\n0.596883 0.048185 0.144907 Ti\n0.096883 0.548185 0.355093 Ti\n0.403117 0.951815 0.855093 Ti\n0.903117 0.451815 0.644907 Ti\n0.948233 0.565870 0.887465 C\n0.448233 0.065870 0.612535 C\n0.051767 0.434130 0.112535 C\n0.551767 0.934130 0.387465 C\n0.891133 0.582403 0.826477 C\n0.391133 0.082403 0.673523 C\n0.108867 0.417597 0.173523 C\n0.608867 0.917597 0.326477 C\n0.785724 0.575471 0.844608 C\n0.285724 0.075471 0.655392 C\n0.214276 0.424529 0.155392 C\n0.714276 0.924529 0.344608 C\n0.777876 0.554784 0.916663 C\n0.277876 0.054784 0.583337 C\n0.222124 0.445216 0.083337 C\n0.722124 0.945216 0.416663 C\n0.878325 0.548915 0.943222 C\n0.378325 0.048915 0.556778 C\n0.121675 0.451085 0.056778 C\n0.621675 0.951085 0.443222 C\n0.039144 0.605184 0.900950 C\n0.539144 0.105184 0.599050 C\n0.960856 0.394816 0.099050 C\n0.460856 0.894816 0.400950 C\n0.926994 0.637391 0.781245 C\n0.426994 0.137391 0.718755 C\n0.073006 0.362609 0.218755 C\n0.573006 0.862609 0.281245 C\n0.720141 0.623948 0.816701 C\n0.220141 0.123948 0.683299 C\n0.279859 0.376052 0.183299 C\n0.779859 0.876052 0.316701 C\n0.704727 0.583202 0.958336 C\n0.204727 0.083202 0.541664 C\n0.295273 0.416798 0.041664 C\n0.795273 0.916798 0.458336 C\n0.901795 0.571641 0.010291 C\n0.401795 0.071641 0.489709 C\n0.098205 0.428359 0.989709 C\n0.598205 0.928359 0.510291 C\n0.076378 0.662497 0.854039 C\n0.576378 0.162497 0.645961 C\n0.923622 0.337503 0.145961 C\n0.423622 0.837503 0.354039 C\n0.858855 0.687881 0.752436 C\n0.358855 0.187881 0.747564 C\n0.141145 0.312119 0.247564 C\n0.641145 0.812119 0.252436 C\n0.644119 0.653467 0.860017 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C\n0.876155 0.278368 0.105194 C\n0.376155 0.778368 0.394806 C\n0.911223 0.759840 0.748684 C\n0.411223 0.259840 0.751316 C\n0.088777 0.240160 0.251316 C\n0.588777 0.740160 0.248684 C\n0.634445 0.729129 0.839763 C\n0.134445 0.229129 0.660237 C\n0.365555 0.270871 0.160237 C\n0.865555 0.770871 0.339763 C\n0.676313 0.671941 0.042264 C\n0.176313 0.171941 0.457736 C\n0.323687 0.328059 0.957736 C\n0.823687 0.828059 0.542264 C\n0.978672 0.667158 0.076339 C\n0.478672 0.167158 0.423661 C\n0.021328 0.332842 0.923661 C\n0.521328 0.832842 0.576339 C\n0.114587 0.794405 0.875377 C\n0.614587 0.294405 0.624623 C\n0.885413 0.205595 0.124623 C\n0.385413 0.705595 0.375377 C\n0.860290 0.822454 0.762490 C\n0.360290 0.322454 0.737510 C\n0.139710 0.177546 0.237510 C\n0.639710 0.677546 0.262490 C\n0.617559 0.781867 0.889834 C\n0.117559 0.281867 0.610166 C\n0.382441 0.218133 0.110166 C\n0.882441 0.718133 0.389834 C\n0.721767 0.728754 0.081579 C\n0.221767 0.228754 0.418421 C\n0.278233 0.271246 0.918421 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Cl\n0.979399 0.411889 0.735702 Cl\n0.743543 0.013384 0.174353 Cl\n0.243543 0.513384 0.325647 Cl\n0.256457 0.986616 0.825647 Cl\n0.756457 0.486616 0.674353 Cl\n0.507938 0.955937 0.099857 Cl\n0.007938 0.455937 0.400143 Cl\n0.492062 0.044063 0.900143 Cl\n0.992062 0.544063 0.599857 Cl\n",
"nsites": 300,
"nelements": 3,
"elements": [
"Ti",
"C",
"Cl"
],
"chemical_system": "C-Cl-Ti",
"density": 1.7962174309901986,
"density_atomic": 0.06290561958863433,
"volume": 4769.049283066014,
"volume_molar": 9.573295358000207,
"formula_full": "Ti12 C240 Cl48",
"formula_reduced": "Ti(C5Cl)4",
"formula_anonymous": "AB4C20",
"energy": -2430.27790533,
"energy_per_atom": -8.1009263511,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2400.80590533,
"band_gap": 1.1041,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.104000Z",
"spacegroup": 14
}
]
}