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"elements": [
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"chemical_system": "C-F-Te",
"density": 2.4965263969418325,
"density_atomic": 0.05965498234306339,
"volume": 5230.074467305227,
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"formula_anonymous": "AB4C8",
"energy": -1742.14255441,
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"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -1653.43855441,
"band_gap": 3.5365,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.276000Z",
"spacegroup": 228
},
{
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"nsites": 320,
"nelements": 2,
"elements": [
"B",
"F"
],
"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-1205240",
"created_at": "2022-09-04T14:41:50.028718Z",
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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-1205185",
"created_at": "2022-09-04T14:40:30.641778Z",
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O\n0.535102 0.899618 0.565967 O\n0.934033 0.464898 0.399618 O\n0.434033 0.035102 0.600382 O\n0.065967 0.964898 0.100382 O\n0.565967 0.535102 0.899618 O\n0.600382 0.065967 0.535102 O\n0.399618 0.565967 0.964898 O\n0.899618 0.934033 0.035102 O\n0.100382 0.434033 0.464898 O\n0.535102 0.600382 0.065967 O\n0.964898 0.399618 0.565967 O\n0.035102 0.899618 0.934033 O\n0.464898 0.100382 0.434033 O\n0.065967 0.535102 0.600382 O\n0.565967 0.964898 0.399618 O\n0.934033 0.035102 0.899618 O\n0.434033 0.464898 0.100382 O\n0.342499 0.056720 0.338427 O\n0.657501 0.556720 0.161573 O\n0.157501 0.943280 0.838427 O\n0.842499 0.443280 0.661573 O\n0.338427 0.342499 0.056720 O\n0.161573 0.657501 0.556720 O\n0.838427 0.157501 0.943280 O\n0.661573 0.842499 0.443280 O\n0.056720 0.338427 0.342499 O\n0.556720 0.161573 0.657501 O\n0.943280 0.838427 0.157501 O\n0.443280 0.661573 0.842499 O\n0.657501 0.943280 0.661573 O\n0.342499 0.443280 0.838427 O\n0.842499 0.056720 0.161573 O\n0.157501 0.556720 0.338427 O\n0.661573 0.657501 0.943280 O\n0.838427 0.342499 0.443280 O\n0.161573 0.842499 0.056720 O\n0.338427 0.157501 0.556720 O\n0.943280 0.661573 0.657501 O\n0.443280 0.838427 0.342499 O\n0.056720 0.161573 0.842499 O\n0.556720 0.338427 0.157501 O\n0.208823 0.946457 0.170132 O\n0.791177 0.446457 0.329868 O\n0.291177 0.053543 0.670132 O\n0.708823 0.553543 0.829868 O\n0.170132 0.208823 0.946457 O\n0.329868 0.791177 0.446457 O\n0.670132 0.291177 0.053543 O\n0.829868 0.708823 0.553543 O\n0.946457 0.170132 0.208823 O\n0.446457 0.329868 0.791177 O\n0.053543 0.670132 0.291177 O\n0.553543 0.829868 0.708823 O\n0.791177 0.053543 0.829868 O\n0.208823 0.553543 0.670132 O\n0.708823 0.946457 0.329868 O\n0.291177 0.446457 0.170132 O\n0.829868 0.791177 0.053543 O\n0.670132 0.208823 0.553543 O\n0.329868 0.708823 0.946457 O\n0.170132 0.291177 0.446457 O\n0.053543 0.829868 0.791177 O\n0.553543 0.670132 0.208823 O\n0.946457 0.329868 0.708823 O\n0.446457 0.170132 0.291177 O\n",
"nsites": 320,
"nelements": 4,
"elements": [
"Rb",
"Sc",
"As",
"O"
],
"chemical_system": "As-O-Rb-Sc",
"density": 3.984567263377137,
"density_atomic": 0.06289209674707927,
"volume": 5088.079688086737,
"volume_molar": 9.575353774923508,
"formula_full": "Rb48 Sc32 As48 O192",
"formula_reduced": "Rb3Sc2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -2214.04470676,
"energy_per_atom": -6.918889708625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2082.14070676,
"band_gap": 3.8362,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.901000Z",
"spacegroup": 205
},
{
"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\n0.957080 0.544746 0.578688 H\n0.042920 0.955254 0.078688 H\n0.042920 0.455254 0.421312 H\n0.957080 0.044746 0.921312 H\n0.959570 0.571704 0.693904 H\n0.040430 0.928296 0.193904 H\n0.040430 0.428296 0.306096 H\n0.959570 0.071704 0.806096 H\n0.021297 0.475731 0.703668 H\n0.978703 0.024269 0.203668 H\n0.978703 0.524269 0.296332 H\n0.021297 0.975731 0.796332 H\n0.067451 0.577335 0.728585 H\n0.932549 0.922665 0.228585 H\n0.932549 0.422665 0.271415 H\n0.067451 0.077335 0.771415 H\n0.339677 0.940665 0.568982 H\n0.660323 0.559335 0.068982 H\n0.660323 0.059335 0.431018 H\n0.339677 0.440665 0.931018 H\n0.319925 0.044588 0.595766 H\n0.680075 0.455412 0.095766 H\n0.680075 0.955412 0.404234 H\n0.319925 0.544588 0.904234 H\n0.340621 0.955159 0.636805 H\n0.659379 0.544841 0.136805 H\n0.659379 0.044841 0.363195 H\n0.340621 0.455159 0.863195 H\n0.480950 0.810557 0.509283 H\n0.519050 0.689443 0.009283 H\n0.519050 0.189443 0.490717 H\n0.480950 0.310557 0.990717 H\n0.429442 0.790151 0.449028 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",
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"P",
"H",
"C",
"N",
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],
"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,
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"band_gap": 3.1262,
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"is_magnetic": false,
"total_magnetization": 3.2e-06,
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"updated_at": "2021-11-28T01:35:37.314000Z",
"spacegroup": 14
},
{
"id": "mp-1195007",
"created_at": "2022-09-04T14:44:28.099220Z",
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"nelements": 7,
"elements": [
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],
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"density": 1.7887418798798134,
"density_atomic": 0.10352011691638087,
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"volume_molar": 5.817362788398344,
"formula_full": "Al8 Zn8 B40 H128 C32 N32 O80",
"formula_reduced": "AlZnB5H16C4(N2O5)2",
"formula_anonymous": "ABC4D4E5F10G16",
"energy": -2140.4298663,
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{
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0.192430 0.001657 B\n0.263931 0.692430 0.501657 B\n0.093954 0.861521 0.911347 B\n0.406046 0.361521 0.411347 B\n0.906046 0.138479 0.088653 B\n0.593954 0.638479 0.588653 B\n0.720217 0.818241 0.107415 P\n0.779783 0.318241 0.607415 P\n0.279783 0.181759 0.892585 P\n0.220217 0.681759 0.392585 P\n0.204126 0.795410 0.917805 P\n0.295874 0.295410 0.417805 P\n0.795874 0.204590 0.082195 P\n0.704126 0.704590 0.582195 P\n0.701201 0.663429 0.074321 H\n0.798799 0.163429 0.574321 H\n0.298799 0.336571 0.925679 H\n0.201201 0.836571 0.425679 H\n0.600014 0.707896 0.046048 H\n0.899986 0.207896 0.546048 H\n0.399986 0.292104 0.953952 H\n0.100014 0.792104 0.453952 H\n0.621266 0.726978 0.153246 H\n0.878734 0.226978 0.653246 H\n0.378734 0.273022 0.846754 H\n0.121266 0.773022 0.346754 H\n0.585310 0.901933 0.187599 H\n0.914690 0.401933 0.687599 H\n0.414690 0.098067 0.812401 H\n0.085310 0.598067 0.312401 H\n0.571908 0.866956 0.077384 H\n0.928092 0.366956 0.577384 H\n0.428092 0.133044 0.922616 H\n0.071908 0.633044 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H\n0.757887 0.738121 0.464039 H\n0.367843 0.845562 0.948044 H\n0.132157 0.345562 0.448044 H\n0.632157 0.154438 0.051956 H\n0.867843 0.654438 0.551956 H\n0.285524 0.932555 0.988956 H\n0.214476 0.432555 0.488956 H\n0.714476 0.067445 0.011044 H\n0.785524 0.567445 0.511044 H\n0.310631 0.886502 0.880354 H\n0.189369 0.386502 0.380354 H\n0.689369 0.113498 0.119646 H\n0.810631 0.613498 0.619646 H\n0.062100 0.570220 0.873885 H\n0.437900 0.070220 0.373885 H\n0.937900 0.429780 0.126115 H\n0.562100 0.929780 0.626115 H\n0.976734 0.571221 0.800434 H\n0.523266 0.071221 0.300434 H\n0.023266 0.428779 0.199566 H\n0.476734 0.928779 0.699566 H\n0.004770 0.668397 0.888129 H\n0.495230 0.168397 0.388129 H\n0.995230 0.331603 0.111871 H\n0.504770 0.831603 0.611871 H\n0.211582 0.529564 0.647650 H\n0.288418 0.029564 0.147650 H\n0.788418 0.470436 0.352350 H\n0.711582 0.970436 0.852350 H\n0.099741 0.491193 0.661269 H\n0.400259 0.991193 0.161269 H\n0.900259 0.508807 0.338731 H\n0.599741 0.008807 0.838731 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C\n0.423919 0.690832 0.929073 C\n0.076081 0.190832 0.429073 C\n0.576081 0.309168 0.070927 C\n0.923919 0.809168 0.570927 C\n",
"nsites": 328,
"nelements": 6,
"elements": [
"Rb",
"Si",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-P-Rb-Si",
"density": 1.1003357879944706,
"density_atomic": 0.08523761216568139,
"volume": 3848.0665010001335,
"volume_molar": 7.065121378921795,
"formula_full": "Rb8 Si16 B8 P8 H216 C72",
"formula_reduced": "RbSi2BP(H3C)9",
"formula_anonymous": "ABCD2E9F27",
"energy": -1655.91252405,
"energy_per_atom": -5.048513792835366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1655.91252405,
"band_gap": 2.6448,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.055000Z",
"spacegroup": 14
},
{
"id": "mp-1198024",
"created_at": "2022-09-04T14:45:26.134025Z",
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C\n0.474758 0.728965 0.663752 C\n0.474758 0.771035 0.163752 C\n0.525242 0.271035 0.336248 C\n",
"nsites": 328,
"nelements": 5,
"elements": [
"B",
"P",
"H",
"Pt",
"C"
],
"chemical_system": "B-C-H-P-Pt",
"density": 1.615202436826546,
"density_atomic": 0.09477076963191397,
"volume": 3460.9827616040197,
"volume_molar": 6.354428462900284,
"formula_full": "B64 P8 H192 Pt8 C56",
"formula_reduced": "B8PH24PtC7",
"formula_anonymous": "ABC7D8E24",
"energy": -1733.3597844799997,
"energy_per_atom": -5.284633489268292,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1733.3597844799997,
"band_gap": 1.3137,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.543000Z",
"spacegroup": 14
},
{
"id": "mp-1198469",
"created_at": "2022-09-04T14:41:22.711126Z",
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"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-1196639",
"created_at": "2022-09-04T14:42:49.462310Z",
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"nsites": 328,
"nelements": 6,
"elements": [
"K",
"Si",
"B",
"P",
"H",
"C"
],
"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,
"energy_per_atom": -5.0506431833536585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1656.61096414,
"band_gap": 2.7658,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.467000Z",
"spacegroup": 14
},
{
"id": "mp-1195463",
"created_at": "2022-09-04T14:48:27.710816Z",
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"nsites": 332,
"nelements": 6,
"elements": [
"U",
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"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Si-U",
"density": 1.2846942018335714,
"density_atomic": 0.0869892209271243,
"volume": 3816.564816440129,
"volume_molar": 6.922858597670488,
"formula_full": "U4 Si24 H216 C72 N12 F4",
"formula_reduced": "USi6H54C18N3F",
"formula_anonymous": "ABC3D6E18F54",
"energy": -1787.11864211,
"energy_per_atom": -5.38288747623494,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1780.93864211,
"band_gap": 0.2791,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0129413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:20.719000Z",
"spacegroup": 14
},
{
"id": "mp-1199781",
"created_at": "2022-09-04T14:46:52.498335Z",
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O\n0.640750 0.068943 0.700625 O\n0.216251 0.756168 0.630100 O\n0.716251 0.243832 0.869900 O\n0.783749 0.743832 0.130100 O\n0.283749 0.256168 0.369900 O\n0.783749 0.243832 0.369900 O\n0.283749 0.756168 0.130100 O\n0.216251 0.256168 0.869900 O\n0.716251 0.743832 0.630100 O\n0.375763 0.429264 0.578440 O\n0.875763 0.570736 0.921560 O\n0.624237 0.070736 0.078440 O\n0.124237 0.929264 0.421560 O\n0.624237 0.570736 0.421560 O\n0.124237 0.429264 0.078440 O\n0.375763 0.929264 0.921560 O\n0.875763 0.070736 0.578440 O\n0.300473 0.481838 0.741858 O\n0.800473 0.518162 0.758142 O\n0.699527 0.018162 0.241858 O\n0.199527 0.981838 0.258142 O\n0.699527 0.518162 0.258142 O\n0.199527 0.481838 0.241858 O\n0.300473 0.981838 0.758142 O\n0.800473 0.018162 0.741858 O\n0.445372 0.581397 0.552642 O\n0.945372 0.418603 0.947358 O\n0.554628 0.918603 0.052642 O\n0.054628 0.081397 0.447358 O\n0.554628 0.418603 0.447358 O\n0.054628 0.581397 0.052642 O\n0.445372 0.081397 0.947358 O\n0.945372 0.918603 0.552642 O\n0.203685 0.386161 0.587243 O\n0.703685 0.613839 0.912757 O\n0.796315 0.113839 0.087243 O\n0.296315 0.886161 0.412757 O\n0.796315 0.613839 0.412757 O\n0.296315 0.386161 0.087243 O\n0.203685 0.886161 0.912757 O\n0.703685 0.113839 0.587243 O\n0.251505 0.714303 0.789361 O\n0.751505 0.285697 0.710639 O\n0.748495 0.785697 0.289361 O\n0.248495 0.214303 0.210639 O\n0.748495 0.285697 0.210639 O\n0.248495 0.714303 0.289361 O\n0.251505 0.214303 0.710639 O\n0.751505 0.785697 0.789361 O\n0.140417 0.596358 0.502236 O\n0.640417 0.403642 0.997764 O\n0.859583 0.903642 0.002236 O\n0.359583 0.096358 0.497764 O\n0.859583 0.403642 0.497764 O\n0.359583 0.596358 0.002236 O\n0.140417 0.096358 0.997764 O\n0.640417 0.903642 0.502236 O\n0.261434 0.472409 0.486975 O\n0.761434 0.527591 0.013025 O\n0.738566 0.027591 0.986975 O\n0.238566 0.972409 0.513025 O\n0.738566 0.527591 0.513025 O\n0.238566 0.472409 0.986975 O\n0.261434 0.972409 0.013025 O\n0.761434 0.027591 0.486975 O\n0.155886 0.574228 0.767184 O\n0.655886 0.425772 0.732816 O\n0.844114 0.925772 0.267184 O\n0.344114 0.074228 0.232816 O\n0.844114 0.425772 0.232816 O\n0.344114 0.574228 0.267184 O\n0.155886 0.074228 0.732816 O\n0.655886 0.925772 0.767184 O\n0.076581 0.503893 0.596998 O\n0.576581 0.496107 0.903002 O\n0.923419 0.996107 0.096998 O\n0.423419 0.003893 0.403002 O\n0.923419 0.496107 0.403002 O\n0.423419 0.503893 0.096998 O\n0.076581 0.003893 0.903002 O\n0.576581 0.996107 0.596998 O\n0.366781 0.754154 0.697417 O\n0.866781 0.245846 0.802583 O\n0.633219 0.745846 0.197417 O\n0.133219 0.254154 0.302583 O\n0.633219 0.245846 0.302583 O\n0.133219 0.754154 0.197417 O\n0.366781 0.254154 0.802583 O\n0.866781 0.745846 0.697417 O\n0.067221 0.671806 0.603403 O\n0.567221 0.328194 0.896597 O\n0.932779 0.828194 0.103403 O\n0.432779 0.171806 0.396597 O\n0.932779 0.328194 0.396597 O\n0.432779 0.671806 0.103403 O\n0.067221 0.171806 0.896597 O\n0.567221 0.828194 0.603403 O\n0.371260 0.733657 0.572682 O\n0.871260 0.266343 0.927318 O\n0.628740 0.766343 0.072682 O\n0.128740 0.233657 0.427318 O\n0.628740 0.266343 0.427318 O\n0.128740 0.733657 0.072682 O\n0.371260 0.233657 0.927318 O\n0.871260 0.766343 0.572682 O\n0.440582 0.524632 0.671630 O\n0.940582 0.475368 0.828370 O\n0.559418 0.975368 0.171630 O\n0.059418 0.024632 0.328370 O\n0.559418 0.475368 0.328370 O\n0.059418 0.524632 0.171630 O\n0.440582 0.024632 0.828370 O\n0.940582 0.975368 0.671630 O\n",
"nsites": 336,
"nelements": 3,
"elements": [
"Si",
"H",
"O"
],
"chemical_system": "H-O-Si",
"density": 1.6836701639352405,
"density_atomic": 0.06684092630427883,
"volume": 5026.860317142117,
"volume_molar": 9.009660836514307,
"formula_full": "Si96 H96 O144",
"formula_reduced": "Si2H2O3",
"formula_anonymous": "A2B2C3",
"energy": -2274.0172393000003,
"energy_per_atom": -6.76790845029762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2157.9052393,
"band_gap": 6.7783,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.423000Z",
"spacegroup": 61
}
]
}