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{
"id": "mp-1198024",
"created_at": "2022-09-04T14:45:26.134025Z",
"structure_string": "B64 P8 H192 Pt8 C56\n1.0\n14.280173 0.000000 -0.969497\n0.000000 15.556486 0.000000\n-0.103783 0.000000 15.586580\nB P H Pt C\n64 8 192 8 56\ndirect\n0.331036 0.890924 0.931527 B\n0.668964 0.390924 0.568473 B\n0.668964 0.109076 0.068473 B\n0.331036 0.609076 0.431527 B\n0.261328 0.812948 0.862875 B\n0.738672 0.312948 0.637125 B\n0.738672 0.187052 0.137125 B\n0.261328 0.687052 0.362875 B\n0.161115 0.828618 0.928909 B\n0.838885 0.328618 0.571091 B\n0.838885 0.171382 0.071091 B\n0.161115 0.671382 0.428909 B\n0.227422 0.907691 0.997429 B\n0.772578 0.407691 0.502571 B\n0.772578 0.092309 0.002571 B\n0.227422 0.592309 0.497429 B\n0.285946 0.920136 0.825785 B\n0.714054 0.420136 0.674215 B\n0.714054 0.079864 0.174215 B\n0.285946 0.579864 0.325785 B\n0.161988 0.875540 0.824314 B\n0.838012 0.375540 0.675686 B\n0.838012 0.124460 0.175686 B\n0.161988 0.624460 0.324313 B\n0.137614 0.942436 0.919675 B\n0.862386 0.442436 0.580325 B\n0.862386 0.057564 0.080325 B\n0.137614 0.557564 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H\n0.501945 0.710065 0.140209 H\n0.498055 0.210065 0.359791 H\n0.566933 0.199150 0.890433 H\n0.433067 0.699150 0.609567 H\n0.433067 0.800850 0.109567 H\n0.566933 0.300850 0.390433 H\n0.065207 0.908024 0.562622 H\n0.934793 0.408024 0.937378 H\n0.934793 0.091976 0.437378 H\n0.065207 0.591976 0.062622 H\n0.092801 0.122341 0.559993 H\n0.907199 0.622341 0.940007 H\n0.907199 0.877659 0.440007 H\n0.092801 0.377659 0.059993 H\n0.281208 0.098830 0.441590 H\n0.718792 0.598830 0.058410 H\n0.718792 0.901170 0.558410 H\n0.281208 0.401170 0.941590 H\n0.250858 0.885095 0.444011 H\n0.749142 0.385095 0.055989 H\n0.749142 0.114905 0.555989 H\n0.250858 0.614905 0.944011 H\n0.108762 0.013263 0.703222 H\n0.891238 0.513263 0.796778 H\n0.891238 0.986737 0.296778 H\n0.108762 0.486737 0.203222 H\n0.290229 0.157656 0.621192 H\n0.709771 0.657656 0.878808 H\n0.709771 0.842344 0.378808 H\n0.290229 0.342344 0.121192 H\n0.408770 0.976949 0.539888 H\n0.591230 0.476949 0.960112 H\n0.591230 0.023051 0.460112 H\n0.408770 0.523051 0.039888 H\n0.255465 0.838570 0.632005 H\n0.744535 0.338570 0.867995 H\n0.744535 0.161430 0.367995 H\n0.255465 0.661430 0.132005 H\n0.174429 0.015339 0.805674 Pt\n0.825571 0.515339 0.694326 Pt\n0.825571 0.984661 0.194326 Pt\n0.174429 0.484661 0.305674 Pt\n0.329007 0.995217 0.705489 Pt\n0.670993 0.495217 0.794511 Pt\n0.670993 0.004783 0.294511 Pt\n0.329007 0.504783 0.205489 Pt\n0.267234 0.816755 0.966841 C\n0.732766 0.316755 0.533159 C\n0.732766 0.183245 0.033159 C\n0.267234 0.683245 0.466841 C\n0.164662 0.204556 0.931868 C\n0.835338 0.704556 0.568132 C\n0.835338 0.795444 0.068132 C\n0.164662 0.295444 0.431868 C\n0.139445 0.164057 0.016157 C\n0.860555 0.664057 0.483843 C\n0.860555 0.835943 0.983843 C\n0.139445 0.335943 0.516157 C\n0.989427 0.160182 0.841615 C\n0.010573 0.660182 0.658385 C\n0.010573 0.839818 0.158385 C\n0.989427 0.339818 0.341615 C\n0.928191 0.126261 0.764569 C\n0.071809 0.626261 0.735431 C\n0.071809 0.873739 0.235431 C\n0.928191 0.373739 0.264569 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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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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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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-1205185",
"created_at": "2022-09-04T14:40:30.641778Z",
"structure_string": "Rb48 Sc32 As48 O192\n1.0\n17.199585 -0.000000 -0.000000\n0.000000 17.199585 0.000000\n0.000000 0.000000 17.199585\nRb Sc As O\n48 32 48 192\ndirect\n0.494432 0.745136 0.997568 Rb\n0.505568 0.245136 0.502432 Rb\n0.005568 0.254864 0.497568 Rb\n0.994432 0.754864 0.002432 Rb\n0.997568 0.494432 0.745136 Rb\n0.502432 0.505568 0.245136 Rb\n0.497568 0.005568 0.254864 Rb\n0.002432 0.994432 0.754864 Rb\n0.745136 0.997568 0.494432 Rb\n0.245136 0.502432 0.505568 Rb\n0.254864 0.497568 0.005568 Rb\n0.754864 0.002432 0.994432 Rb\n0.505568 0.254864 0.002432 Rb\n0.494432 0.754864 0.497568 Rb\n0.994432 0.745136 0.502432 Rb\n0.005568 0.245136 0.997568 Rb\n0.002432 0.505568 0.254864 Rb\n0.497568 0.494432 0.754864 Rb\n0.502432 0.994432 0.745136 Rb\n0.997568 0.005568 0.245136 Rb\n0.254864 0.002432 0.505568 Rb\n0.754864 0.497568 0.494432 Rb\n0.745136 0.502432 0.994432 Rb\n0.245136 0.997568 0.005568 Rb\n0.369516 0.630484 0.130484 Rb\n0.630484 0.130484 0.369516 Rb\n0.130484 0.369516 0.630484 Rb\n0.869516 0.869516 0.869516 Rb\n0.630484 0.369516 0.869516 Rb\n0.369516 0.869516 0.630484 Rb\n0.869516 0.630484 0.369516 Rb\n0.130484 0.130484 0.130484 Rb\n0.248083 0.751917 0.251917 Rb\n0.751917 0.251917 0.248083 Rb\n0.251917 0.248083 0.751917 Rb\n0.748083 0.748083 0.748083 Rb\n0.751917 0.248083 0.748083 Rb\n0.248083 0.748083 0.751917 Rb\n0.748083 0.751917 0.248083 Rb\n0.251917 0.251917 0.251917 Rb\n0.124650 0.875350 0.375350 Rb\n0.875350 0.375350 0.124650 Rb\n0.375350 0.124650 0.875350 Rb\n0.624650 0.624650 0.624650 Rb\n0.875350 0.124650 0.624650 Rb\n0.124650 0.624650 0.875350 Rb\n0.624650 0.875350 0.124650 Rb\n0.375350 0.375350 0.375350 Rb\n0.283102 0.997056 0.250806 Sc\n0.716898 0.497056 0.249194 Sc\n0.216898 0.002944 0.750806 Sc\n0.783102 0.502944 0.749194 Sc\n0.250806 0.283102 0.997056 Sc\n0.249194 0.716898 0.497056 Sc\n0.750806 0.216898 0.002944 Sc\n0.749194 0.783102 0.502944 Sc\n0.997056 0.250806 0.283102 Sc\n0.497056 0.249194 0.716898 Sc\n0.002944 0.750806 0.216898 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"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-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-1205212",
"created_at": "2022-09-04T14:39:21.661648Z",
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"nelements": 3,
"elements": [
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],
"chemical_system": "C-F-Te",
"density": 2.4965263969418325,
"density_atomic": 0.05965498234306339,
"volume": 5230.074467305227,
"volume_molar": 10.094950201087851,
"formula_full": "Te24 C96 F192",
"formula_reduced": "Te(CF2)4",
"formula_anonymous": "AB4C8",
"energy": -1742.14255441,
"energy_per_atom": -5.58379023849359,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1653.43855441,
"band_gap": 3.5365,
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"updated_at": "2021-11-28T01:34:45.276000Z",
"spacegroup": 228
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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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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"
],
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"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",
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"energy": -1625.61263646,
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"updated_at": "2021-11-28T01:34:23.591000Z",
"spacegroup": 14
},
{
"id": "mp-1204634",
"created_at": "2022-09-04T14:43:14.022380Z",
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"elements": [
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"density_atomic": 0.08059013950150341,
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"formula_full": "U4 H168 C56 S28 Cl16 O28",
"formula_reduced": "UH42C14S7Cl4O7",
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"energy": -1560.59253185,
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"updated_at": "2021-11-28T01:36:07.901000Z",
"spacegroup": 14
}
]
}