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{
"id": "mp-729152",
"created_at": "2022-09-04T14:40:12.368946Z",
"structure_string": "Si2 Mo24 H48 C12 N6 O80\n1.0\n9.785394 -8.349957 0.000000\n9.785394 8.349957 0.000000\n2.660307 0.000000 12.585646\nSi Mo H C N O\n2 24 48 12 6 80\ndirect\n0.765116 0.765116 0.765116 Si\n0.234884 0.234884 0.234884 Si\n0.746199 0.950787 0.950787 Mo\n0.950787 0.950787 0.746199 Mo\n0.950787 0.746199 0.950787 Mo\n0.253801 0.049213 0.049213 Mo\n0.049213 0.049213 0.253801 Mo\n0.049213 0.253801 0.049213 Mo\n0.550191 0.980575 0.755693 Mo\n0.980575 0.755693 0.550191 Mo\n0.755693 0.550191 0.980575 Mo\n0.980575 0.550191 0.755693 Mo\n0.550191 0.755693 0.980575 Mo\n0.755693 0.980575 0.550191 Mo\n0.449809 0.019425 0.244307 Mo\n0.019425 0.244307 0.449809 Mo\n0.244307 0.449809 0.019425 Mo\n0.019425 0.449809 0.244307 Mo\n0.449809 0.244307 0.019425 Mo\n0.244307 0.019425 0.449809 Mo\n0.579231 0.803960 0.579231 Mo\n0.803960 0.579231 0.579231 Mo\n0.579231 0.579231 0.803960 Mo\n0.420769 0.196040 0.420769 Mo\n0.196040 0.420769 0.420769 Mo\n0.420769 0.420769 0.196040 Mo\n0.691060 0.170438 0.790391 H\n0.170438 0.790391 0.691060 H\n0.790391 0.691060 0.170438 H\n0.170438 0.691060 0.790391 H\n0.691060 0.790391 0.170438 H\n0.790391 0.170438 0.691060 H\n0.308940 0.829562 0.209609 H\n0.829562 0.209609 0.308940 H\n0.209609 0.308940 0.829562 H\n0.829562 0.308940 0.209609 H\n0.308940 0.209609 0.829562 H\n0.209609 0.829562 0.308940 H\n0.626948 0.243915 0.626948 H\n0.243915 0.626948 0.626948 H\n0.626948 0.626948 0.243915 H\n0.373052 0.756085 0.373052 H\n0.756085 0.373052 0.373052 H\n0.373052 0.373052 0.756085 H\n0.716192 0.342096 0.608412 H\n0.342096 0.608412 0.716192 H\n0.608412 0.716192 0.342096 H\n0.342096 0.716192 0.608412 H\n0.716192 0.608412 0.342096 H\n0.608412 0.342096 0.716192 H\n0.283808 0.657904 0.391588 H\n0.657904 0.391588 0.283808 H\n0.391588 0.283808 0.657904 H\n0.657904 0.283808 0.391588 H\n0.283808 0.391588 0.657904 H\n0.391588 0.657904 0.283808 H\n0.846123 0.212724 0.846123 H\n0.212724 0.846123 0.846123 H\n0.846123 0.846123 0.212724 H\n0.153877 0.787276 0.153877 H\n0.787276 0.153877 0.153877 H\n0.153877 0.153877 0.787276 H\n0.741231 0.323031 0.849047 H\n0.323031 0.849047 0.741231 H\n0.849047 0.741231 0.323031 H\n0.323031 0.741231 0.849047 H\n0.741231 0.849047 0.323031 H\n0.849047 0.323031 0.741231 H\n0.258769 0.676969 0.150953 H\n0.676969 0.150953 0.258769 H\n0.150953 0.258769 0.676969 H\n0.676969 0.258769 0.150953 H\n0.258769 0.150953 0.676969 H\n0.150953 0.676969 0.258769 H\n0.666875 0.292520 0.666875 C\n0.292520 0.666875 0.666875 C\n0.666875 0.666875 0.292520 C\n0.333125 0.707480 0.333125 C\n0.707480 0.333125 0.333125 C\n0.333125 0.333125 0.707480 C\n0.797900 0.273749 0.797900 C\n0.273749 0.797900 0.797900 C\n0.797900 0.797900 0.273749 C\n0.202100 0.726251 0.202100 C\n0.726251 0.202100 0.202100 C\n0.202100 0.202100 0.726251 C\n0.737152 0.219370 0.737152 N\n0.219370 0.737152 0.737152 N\n0.737152 0.737152 0.219370 N\n0.262848 0.780630 0.262848 N\n0.780630 0.262848 0.262848 N\n0.262848 0.262848 0.780630 N\n0.829376 0.829376 0.829376 O\n0.170624 0.170624 0.170624 O\n0.690127 0.850979 0.690127 O\n0.850979 0.690127 0.690127 O\n0.690127 0.690127 0.850979 O\n0.309873 0.149021 0.309873 O\n0.149021 0.309873 0.309873 O\n0.309873 0.309873 0.149021 O\n0.708628 0.039966 0.039966 O\n0.039966 0.039966 0.708628 O\n0.039966 0.708628 0.039966 O\n0.291372 0.960034 0.960034 O\n0.960034 0.960034 0.291372 O\n0.960034 0.291372 0.960034 O\n0.857638 0.020068 0.857638 O\n0.020068 0.857638 0.857638 O\n0.857638 0.857638 0.020068 O\n0.142362 0.979932 0.142362 O\n0.979932 0.142362 0.142362 O\n0.142362 0.142362 0.979932 O\n0.651436 0.003372 0.845117 O\n0.003372 0.845117 0.651436 O\n0.845117 0.651436 0.003372 O\n0.003372 0.651436 0.845117 O\n0.651436 0.845117 0.003372 O\n0.845117 0.003372 0.651436 O\n0.348564 0.996628 0.154883 O\n0.996628 0.154883 0.348564 O\n0.154883 0.348564 0.996628 O\n0.996628 0.348564 0.154883 O\n0.348564 0.154883 0.996628 O\n0.154883 0.996628 0.348564 O\n0.516066 0.866068 0.866068 O\n0.866068 0.866068 0.516066 O\n0.866068 0.516066 0.866068 O\n0.483934 0.133932 0.133932 O\n0.133932 0.133932 0.483934 O\n0.133932 0.483934 0.133932 O\n0.448622 0.081423 0.780310 O\n0.081423 0.780310 0.448622 O\n0.780310 0.448622 0.081423 O\n0.081423 0.448622 0.780310 O\n0.448622 0.780310 0.081423 O\n0.780310 0.081423 0.448622 O\n0.551378 0.918577 0.219690 O\n0.918577 0.219690 0.551378 O\n0.219690 0.551378 0.918577 O\n0.918577 0.551378 0.219690 O\n0.551378 0.219690 0.918577 O\n0.219690 0.918577 0.551378 O\n0.635547 0.053239 0.635547 O\n0.053239 0.635547 0.635547 O\n0.635547 0.635547 0.053239 O\n0.364453 0.946761 0.364453 O\n0.946761 0.364453 0.364453 O\n0.364453 0.364453 0.946761 O\n0.493263 0.914691 0.655116 O\n0.914691 0.655116 0.493263 O\n0.655116 0.493263 0.914691 O\n0.914691 0.493263 0.655116 O\n0.493263 0.655116 0.914691 O\n0.655116 0.914691 0.493263 O\n0.506737 0.085309 0.344884 O\n0.085309 0.344884 0.506737 O\n0.344884 0.506737 0.085309 O\n0.085309 0.506737 0.344884 O\n0.506737 0.344884 0.085309 O\n0.344884 0.085309 0.506737 O\n0.542444 0.699540 0.699540 O\n0.699540 0.699540 0.542444 O\n0.699540 0.542444 0.699540 O\n0.457556 0.300460 0.300460 O\n0.300460 0.300460 0.457556 O\n0.300460 0.457556 0.300460 O\n0.494466 0.786599 0.494466 O\n0.786599 0.494466 0.494466 O\n0.494466 0.494466 0.786599 O\n0.505534 0.213401 0.505534 O\n0.213401 0.505534 0.505534 O\n0.505534 0.505534 0.213401 O\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Si",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O-Si",
"density": 3.161102770463274,
"density_atomic": 0.08362967005718948,
"volume": 2056.6863396971335,
"volume_molar": 7.200961998154251,
"formula_full": "Si2 Mo24 H48 C12 N6 O80",
"formula_reduced": "SiMo12H24C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1220.40496328,
"energy_per_atom": -7.095377693488372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1088.59696328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0236658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.081000Z",
"spacegroup": 166
},
{
"id": "mp-685698",
"created_at": "2022-09-04T14:43:47.988224Z",
"structure_string": "Re32 Pb32 O108\n1.0\n6.483094 -0.000015 3.743017\n2.161012 6.112275 3.743026\n0.011335 0.008101 59.868646\nRe Pb O\n32 32 108\ndirect\n0.500628 0.500606 0.999765 Re\n0.500253 0.500224 0.062459 Re\n0.499723 0.499725 0.125101 Re\n0.499487 0.000098 0.187616 Re\n0.500224 0.999876 0.062459 Re\n0.999855 0.500215 0.062461 Re\n0.499475 0.499468 0.187618 Re\n0.500231 -0.000098 0.312456 Re\n0.500076 0.500032 0.249982 Re\n0.000102 0.499476 0.187619 Re\n0.500211 0.500229 0.312457 Re\n0.500000 0.500027 0.374994 Re\n-0.000094 0.500225 0.312455 Re\n0.498448 0.498433 0.437989 Re\n0.498452 0.999208 0.437989 Re\n0.499776 -0.000540 0.562622 Re\n0.499380 0.499369 0.500231 Re\n0.999191 0.498452 0.437990 Re\n0.499785 0.499778 0.562622 Re\n0.500058 0.500057 0.624981 Re\n-0.000544 0.499778 0.562622 Re\n0.500097 0.500107 0.687494 Re\n0.499887 -0.000055 0.812532 Re\n0.499836 0.499872 0.750052 Re\n0.500098 -0.000143 0.687491 Re\n-0.000140 0.500095 0.687493 Re\n0.499893 0.499913 0.812530 Re\n0.500382 0.500353 0.874861 Re\n0.501436 0.000848 0.937036 Re\n-0.000042 0.499897 0.812531 Re\n0.501410 0.501419 0.937041 Re\n0.000843 0.501427 0.937040 Re\n0.001097 0.001115 0.000305 Pb\n0.001112 0.495363 0.000303 Pb\n0.495335 0.001123 0.000305 Pb\n0.001985 0.002015 0.125309 Pb\n0.001566 0.001634 0.061899 Pb\n0.493505 0.002024 0.125307 Pb\n0.002169 0.002124 0.250231 Pb\n0.493875 0.002139 0.250229 Pb\n0.002315 0.002336 0.186625 Pb\n0.002000 0.493515 0.125308 Pb\n0.006336 0.006355 0.435124 Pb\n0.494995 -0.000155 0.375662 Pb\n-0.002424 -0.002420 0.500546 Pb\n0.002121 0.002129 0.311699 Pb\n0.002148 0.493903 0.250228 Pb\n0.998539 0.998558 0.563047 Pb\n-0.002400 0.500460 0.500548 Pb\n-0.000164 -0.000146 0.375666 Pb\n0.500450 -0.002397 0.500549 Pb\n-0.000157 0.495001 0.375663 Pb\n0.499749 0.000115 0.624997 Pb\n0.000674 0.000558 0.812269 Pb\n0.000172 0.000148 0.624996 Pb\n0.500238 0.999755 0.750052 Pb\n0.001662 0.001668 0.874404 Pb\n0.000142 0.499765 0.624994 Pb\n0.999830 0.999485 0.750033 Pb\n0.501428 0.001662 0.874401 Pb\n0.999690 0.500351 0.750033 Pb\n0.999892 0.999734 0.687584 Pb\n0.001684 0.501462 0.874401 Pb\n0.001068 0.001072 0.937100 Pb\n0.183730 0.566787 0.022837 O\n0.183172 0.183176 0.070738 O\n0.566772 0.183732 0.022838 O\n0.183167 0.567751 0.070739 O\n0.566785 0.566776 0.022838 O\n0.567750 0.183173 0.070738 O\n0.433676 0.433675 0.102022 O\n0.433800 0.813893 0.054802 O\n0.183244 0.183242 0.195844 O\n0.181728 0.567839 0.147824 O\n0.813893 0.433782 0.054803 O\n0.433678 0.816477 0.102021 O\n0.183243 0.566775 0.195842 O\n0.567848 0.181730 0.147822 O\n0.816481 0.433670 0.102023 O\n0.813888 0.813897 0.054803 O\n0.566792 0.183223 0.195845 O\n0.567849 0.567834 0.147823 O\n0.435669 0.435685 0.226808 O\n0.182577 0.182569 0.320856 O\n0.434715 0.815883 0.179191 O\n0.183399 0.566570 0.272934 O\n0.815875 0.434736 0.179190 O\n0.875525 0.875529 0.109175 O\n0.435674 0.814178 0.226809 O\n0.566535 0.183415 0.272938 O\n0.182557 0.568021 0.320858 O\n0.814162 0.435700 0.226804 O\n0.815874 0.815875 0.179189 O\n0.567999 0.182567 0.320858 O\n0.566529 0.566561 0.272937 O\n0.434662 0.434657 0.351858 O\n0.179909 0.569970 0.397518 O\n0.434541 0.815525 0.304302 O\n0.190326 0.190325 0.444599 O\n0.815544 0.434511 0.304300 O\n0.875065 0.875088 0.234348 O\n0.569991 0.179910 0.397518 O\n0.129793 0.129795 0.513825 O\n0.434680 0.815813 0.351856 O\n0.190321 0.562559 0.444600 O\n0.815830 0.434644 0.351859 O\n0.562561 0.190328 0.444599 O\n0.815532 0.815535 0.304302 O\n0.569979 0.569990 0.397517 O\n0.439592 0.439584 0.476281 O\n0.184720 0.562682 0.523739 O\n0.436435 0.817121 0.428666 O\n0.185071 0.185072 0.570865 O\n0.562683 0.184721 0.523738 O\n0.817116 0.436428 0.428668 O\n0.874823 0.874825 0.359440 O\n0.439593 0.810571 0.476279 O\n0.125175 0.125150 0.640561 O\n0.185064 0.562934 0.570867 O\n0.810565 0.439598 0.476279 O\n0.562681 0.562685 0.523740 O\n0.817115 0.817118 0.428667 O\n0.562941 0.185056 0.570868 O\n0.436649 0.813188 0.554622 O\n0.436856 0.436849 0.601710 O\n0.187644 0.187645 0.695203 O\n0.186306 0.563353 0.648374 O\n0.813181 0.436668 0.554622 O\n0.892764 0.892777 0.477711 O\n0.187643 0.563091 0.695203 O\n0.563353 0.186287 0.648372 O\n0.124835 0.124813 0.765691 O\n0.436861 0.812619 0.601711 O\n0.813182 0.813183 0.554622 O\n0.812606 0.436860 0.601709 O\n0.563086 0.187645 0.695203 O\n0.563359 0.563368 0.648372 O\n0.436730 0.436721 0.726619 O\n0.186342 0.186342 0.820502 O\n0.437019 0.812424 0.679767 O\n0.187309 0.563007 0.773335 O\n0.812412 0.437040 0.679767 O\n0.186347 0.563310 0.820499 O\n0.562988 0.187310 0.773335 O\n0.875901 0.875901 0.609034 O\n0.119968 0.119961 0.892511 O\n0.436714 0.813599 0.726619 O\n0.812421 0.812426 0.679766 O\n0.813598 0.436734 0.726619 O\n0.563298 0.186344 0.820501 O\n0.563002 0.563004 0.773335 O\n0.436708 0.814756 0.804222 O\n0.181153 0.181160 0.946700 O\n0.437220 0.437235 0.851351 O\n0.189937 0.559166 0.898968 O\n0.814732 0.436742 0.804224 O\n0.874944 0.874936 0.734398 O\n0.181150 0.564091 0.946701 O\n0.559138 0.189960 0.898972 O\n0.437212 0.814744 0.851353 O\n0.814734 0.814733 0.804224 O\n0.564064 0.181164 0.946701 O\n0.814744 0.437223 0.851350 O\n0.559142 0.559159 0.898970 O\n0.434449 0.434424 0.976857 O\n0.437758 0.811518 0.929900 O\n0.811537 0.437732 0.929899 O\n0.873731 0.873727 0.859853 O\n0.434454 0.816253 0.976855 O\n0.816263 0.434436 0.976857 O\n0.811527 0.811529 0.929899 O\n0.857087 0.857100 0.991091 O\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Re",
"Pb",
"O"
],
"chemical_system": "O-Pb-Re",
"density": 10.022737575764747,
"density_atomic": 0.07251284112380976,
"volume": 2371.993668077686,
"volume_molar": 8.304930087786364,
"formula_full": "Re32 Pb32 O108",
"formula_reduced": "Re8Pb8O27",
"formula_anonymous": "A8B8C27",
"energy": -1351.91570083,
"energy_per_atom": -7.859975004825582,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1277.71970083,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.4287226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.862000Z",
"spacegroup": 160
},
{
"id": "mp-684034",
"created_at": "2022-09-04T14:47:36.713791Z",
"structure_string": "Ba84 Cd16 Sb72\n1.0\n9.231220 -9.668858 0.000000\n9.231220 9.668858 0.000000\n0.000000 0.000000 37.836663\nBa Cd Sb\n84 16 72\ndirect\n0.895485 0.104515 0.377817 Ba\n0.767514 0.892671 0.670191 Ba\n0.563534 0.757750 0.322922 Ba\n0.392671 0.267514 0.170191 Ba\n0.063459 0.242024 0.075659 Ba\n0.323068 0.001700 0.531447 Ba\n0.498300 0.176932 0.968553 Ba\n0.936541 0.757976 0.924341 Ba\n0.485484 0.269490 0.277494 Ba\n0.267514 0.392671 0.829809 Ba\n0.104515 0.895485 0.622183 Ba\n0.755642 0.244358 0.542465 Ba\n0.411710 0.939926 0.129098 Ba\n0.924546 0.824401 0.439281 Ba\n0.242250 0.436466 0.322922 Ba\n0.269007 0.730993 0.796102 Ba\n0.007319 0.729803 0.718704 Ba\n0.255642 0.744358 0.957535 Ba\n0.988092 0.773101 0.039078 Ba\n0.604515 0.395485 0.877817 Ba\n0.742024 0.563459 0.575659 Ba\n0.560074 0.088290 0.370902 Ba\n0.730510 0.514516 0.277494 Ba\n0.270197 0.992681 0.718704 Ba\n0.324401 0.424546 0.939281 Ba\n0.063534 0.257750 0.177078 Ba\n0.742250 0.936466 0.177078 Ba\n0.892671 0.767514 0.329809 Ba\n0.436541 0.257976 0.575659 Ba\n0.985484 0.769490 0.222506 Ba\n0.769007 0.230993 0.703898 Ba\n0.936466 0.742250 0.822922 Ba\n0.726899 0.511908 0.460922 Ba\n0.730993 0.269007 0.203898 Ba\n0.770197 0.492681 0.781296 Ba\n0.436466 0.242250 0.677078 Ba\n0.773101 0.988092 0.960922 Ba\n0.607329 0.732486 0.829809 Ba\n0.514516 0.730510 0.722506 Ba\n0.488092 0.273101 0.460922 Ba\n0.257750 0.063534 0.822922 Ba\n0.232486 0.107329 0.329809 Ba\n0.269490 0.485484 0.722506 Ba\n0.998300 0.676932 0.531447 Ba\n0.176932 0.498300 0.031447 Ba\n0.911710 0.439926 0.370902 Ba\n0.563459 0.742024 0.424341 Ba\n0.244358 0.755642 0.457535 Ba\n0.939926 0.411710 0.870902 Ba\n0.823068 0.501700 0.968553 Ba\n0.011908 0.226899 0.960922 Ba\n0.395485 0.604515 0.122183 Ba\n0.744358 0.255642 0.042465 Ba\n0.757976 0.936541 0.075659 Ba\n0.757750 0.563534 0.677078 Ba\n0.175599 0.075454 0.439281 Ba\n0.107329 0.232486 0.670191 Ba\n0.424546 0.324401 0.060719 Ba\n0.732486 0.607329 0.170191 Ba\n0.242024 0.063459 0.924341 Ba\n0.230993 0.769007 0.296102 Ba\n0.014516 0.230510 0.777494 Ba\n0.001700 0.323068 0.468553 Ba\n0.501700 0.823068 0.031447 Ba\n0.273101 0.488092 0.539078 Ba\n0.824401 0.924546 0.560719 Ba\n0.229803 0.507319 0.218704 Ba\n0.439926 0.911710 0.629098 Ba\n0.230510 0.014516 0.222506 Ba\n0.676932 0.998300 0.468553 Ba\n0.729803 0.007319 0.281296 Ba\n0.507319 0.229803 0.781296 Ba\n0.575454 0.675599 0.939281 Ba\n0.075454 0.175599 0.560719 Ba\n0.675599 0.575454 0.060719 Ba\n0.588290 0.060074 0.870902 Ba\n0.226899 0.011908 0.039078 Ba\n0.511908 0.726899 0.539078 Ba\n0.769490 0.985484 0.777494 Ba\n0.492681 0.770197 0.218704 Ba\n0.992681 0.270197 0.281296 Ba\n0.060074 0.588290 0.129098 Ba\n0.088290 0.560074 0.629098 Ba\n0.257976 0.436541 0.424341 Ba\n0.611394 0.152357 0.126928 Cd\n0.347643 0.888606 0.373072 Cd\n0.490375 0.509625 0.354389 Cd\n0.509625 0.490375 0.645611 Cd\n0.009625 0.990375 0.854389 Cd\n0.888606 0.347643 0.626928 Cd\n0.648478 0.351522 0.373071 Cd\n0.148478 0.851522 0.126929 Cd\n0.152357 0.611394 0.873072 Cd\n0.652357 0.111394 0.626928 Cd\n0.851522 0.148478 0.873071 Cd\n0.388606 0.847643 0.873072 Cd\n0.111394 0.652357 0.373072 Cd\n0.847643 0.388606 0.126928 Cd\n0.990375 0.009625 0.145611 Cd\n0.351522 0.648478 0.626929 Cd\n0.379226 0.620774 0.876228 Sb\n0.466553 0.920751 0.942601 Sb\n0.535239 0.071146 0.200929 Sb\n0.257223 0.742777 0.689376 Sb\n0.022451 0.977549 0.288369 Sb\n0.754444 0.754444 0.000000 Sb\n0.254698 0.745302 0.563481 Sb\n0.197361 0.075210 0.130024 Sb\n0.533447 0.079249 0.057399 Sb\n0.420751 0.966553 0.442601 Sb\n0.245556 0.245556 0.000000 Sb\n0.242777 0.757223 0.189376 Sb\n0.594157 0.769837 0.121776 Sb\n0.754698 0.245302 0.936519 Sb\n0.069564 0.930436 0.515937 Sb\n0.736676 0.763324 0.250000 Sb\n0.966553 0.420751 0.557399 Sb\n0.245302 0.754698 0.063481 Sb\n0.120774 0.879226 0.376228 Sb\n0.236676 0.263324 0.250000 Sb\n0.424790 0.302639 0.369976 Sb\n0.571146 0.035239 0.700929 Sb\n0.230163 0.405843 0.121776 Sb\n0.697361 0.575210 0.369976 Sb\n0.075210 0.197361 0.869976 Sb\n0.924790 0.802639 0.130024 Sb\n0.079249 0.533447 0.942601 Sb\n0.035239 0.571146 0.299071 Sb\n0.454840 0.545160 0.470046 Sb\n0.954840 0.045160 0.029954 Sb\n0.769837 0.594157 0.878224 Sb\n0.545160 0.454840 0.529954 Sb\n0.930436 0.069564 0.484063 Sb\n0.159380 0.840620 0.874840 Sb\n0.579249 0.033447 0.557399 Sb\n0.964761 0.428854 0.700929 Sb\n0.939235 0.060765 0.223112 Sb\n0.757223 0.242777 0.810624 Sb\n0.340620 0.659380 0.374840 Sb\n0.840620 0.159380 0.125160 Sb\n0.060765 0.939235 0.776888 Sb\n0.405843 0.230163 0.878224 Sb\n0.905843 0.730163 0.621776 Sb\n0.522451 0.477549 0.211631 Sb\n0.928854 0.464761 0.200929 Sb\n0.620774 0.379226 0.123772 Sb\n0.745302 0.254698 0.436519 Sb\n0.263324 0.236676 0.750000 Sb\n0.254444 0.254444 0.500000 Sb\n0.045160 0.954840 0.970046 Sb\n0.094157 0.269837 0.378224 Sb\n0.430436 0.569564 0.015937 Sb\n0.742777 0.257223 0.310624 Sb\n0.763324 0.736676 0.750000 Sb\n0.071146 0.535239 0.799071 Sb\n0.269837 0.094157 0.621776 Sb\n0.569564 0.430436 0.984063 Sb\n0.560765 0.439235 0.723112 Sb\n0.920751 0.466553 0.057399 Sb\n0.745556 0.745556 0.500000 Sb\n0.977549 0.022451 0.711631 Sb\n0.428854 0.964761 0.299071 Sb\n0.477549 0.522451 0.788369 Sb\n0.302639 0.424790 0.630024 Sb\n0.033447 0.579249 0.442601 Sb\n0.879226 0.120774 0.623772 Sb\n0.659380 0.340620 0.625160 Sb\n0.730163 0.905843 0.378224 Sb\n0.575210 0.697361 0.630024 Sb\n0.464761 0.928854 0.799071 Sb\n0.439235 0.560765 0.276888 Sb\n0.802639 0.924790 0.869976 Sb\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-Sb",
"density": 5.43349508591745,
"density_atomic": 0.025465449180150528,
"volume": 6754.249602401213,
"volume_molar": 23.64828013595008,
"formula_full": "Ba84 Cd16 Sb72",
"formula_reduced": "Ba21(Cd2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -655.43906706,
"energy_per_atom": -3.8106922503488367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -641.61506706,
"band_gap": 0.7307000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.906000Z",
"spacegroup": 64
},
{
"id": "mp-1198517",
"created_at": "2022-09-04T14:41:10.954849Z",
"structure_string": "Hg16 H36 C16 S12 O56 F36\n1.0\n7.740967 0.000000 0.000000\n0.000000 25.420226 0.000000\n-6.651312 0.000000 12.825703\nHg H C S O F\n16 36 16 12 56 36\ndirect\n0.743749 0.265921 0.698253 Hg\n0.743749 0.234079 0.198253 Hg\n0.256251 0.734079 0.301747 Hg\n0.256251 0.765921 0.801747 Hg\n0.737925 0.249629 0.940478 Hg\n0.737925 0.250371 0.440478 Hg\n0.262075 0.750371 0.059522 Hg\n0.262075 0.749629 0.559522 Hg\n0.497540 0.348256 0.772232 Hg\n0.497540 0.151744 0.272232 Hg\n0.502460 0.651744 0.227768 Hg\n0.502460 0.848256 0.727768 Hg\n0.344598 0.218693 0.708721 Hg\n0.344598 0.281307 0.208721 Hg\n0.655402 0.781307 0.291279 Hg\n0.655402 0.718693 0.791279 Hg\n0.964072 0.298479 0.619691 H\n0.964072 0.201521 0.119691 H\n0.035928 0.701521 0.380309 H\n0.035928 0.798479 0.880309 H\n0.342000 0.442584 0.772738 H\n0.342000 0.057416 0.272738 H\n0.658000 0.557416 0.227262 H\n0.658000 0.942584 0.727262 H\n0.569411 0.453454 0.796049 H\n0.569411 0.046546 0.296049 H\n0.430589 0.546546 0.203951 H\n0.430589 0.953454 0.703951 H\n0.992969 0.167102 0.622261 H\n0.992969 0.332898 0.122261 H\n0.007031 0.832898 0.377739 H\n0.007031 0.667102 0.877739 H\n0.131581 0.131234 0.592369 H\n0.131581 0.368766 0.092369 H\n0.868419 0.868766 0.407631 H\n0.868419 0.631234 0.907631 H\n0.204086 0.090025 0.482951 H\n0.204086 0.409975 0.982951 H\n0.795914 0.909975 0.517049 H\n0.795914 0.590025 0.017049 H\n0.998560 0.067715 0.463410 H\n0.998560 0.432285 0.963410 H\n0.001440 0.932285 0.536590 H\n0.001440 0.567715 0.036590 H\n0.208539 0.017376 0.603181 H\n0.208539 0.482624 0.103181 H\n0.791461 0.982624 0.396819 H\n0.791461 0.517376 0.896819 H\n0.144748 0.990585 0.680457 H\n0.144748 0.509415 0.180457 H\n0.855252 0.009415 0.319543 H\n0.855252 0.490585 0.819543 H\n0.582498 0.269419 0.782133 C\n0.582498 0.230581 0.282133 C\n0.417502 0.730581 0.217867 C\n0.417502 0.769419 0.717867 C\n0.700984 0.061801 0.613688 C\n0.700984 0.438199 0.113688 C\n0.299016 0.938199 0.386312 C\n0.299016 0.561801 0.886312 C\n0.187658 0.139416 0.934399 C\n0.187658 0.360584 0.434399 C\n0.812342 0.860584 0.065601 C\n0.812342 0.639416 0.565601 C\n0.814169 0.432940 0.574897 C\n0.814169 0.067060 0.074897 C\n0.185831 0.567060 0.425103 C\n0.185831 0.932940 0.925103 C\n0.582448 0.126565 0.561095 S\n0.582448 0.373435 0.061095 S\n0.417552 0.873435 0.438905 S\n0.417552 0.626565 0.938905 S\n0.231514 0.211980 0.939039 S\n0.231514 0.288020 0.439039 S\n0.768486 0.788020 0.060961 S\n0.768486 0.711980 0.560961 S\n0.974011 0.401122 0.703225 S\n0.974011 0.098878 0.203225 S\n0.025989 0.598878 0.296775 S\n0.025989 0.901122 0.796775 S\n0.892403 0.264622 0.604859 O\n0.892403 0.235378 0.104859 O\n0.107597 0.735378 0.395141 O\n0.107597 0.764622 0.895141 O\n0.447935 0.432039 0.755786 O\n0.447935 0.067961 0.255786 O\n0.552065 0.567961 0.244214 O\n0.552065 0.932039 0.744214 O\n0.129990 0.157486 0.644555 O\n0.129990 0.342514 0.144555 O\n0.870010 0.842514 0.355445 O\n0.870010 0.657486 0.855445 O\n0.541168 0.146697 0.643168 O\n0.541168 0.353303 0.143168 O\n0.458832 0.853303 0.356832 O\n0.458832 0.646697 0.856832 O\n0.732610 0.155459 0.546454 O\n0.732610 0.344541 0.046454 O\n0.267390 0.844541 0.453546 O\n0.267390 0.655459 0.953546 O\n0.411975 0.113407 0.462996 O\n0.411975 0.386593 0.962996 O\n0.588025 0.886593 0.537004 O\n0.588025 0.613407 0.037004 O\n0.443797 0.216089 0.987884 O\n0.443797 0.283911 0.487884 O\n0.556203 0.783911 0.012116 O\n0.556203 0.716089 0.512116 O\n0.144413 0.232272 0.002963 O\n0.144413 0.267728 0.502963 O\n0.855587 0.767728 0.997037 O\n0.855587 0.732272 0.497037 O\n0.132127 0.227899 0.829530 O\n0.132127 0.272101 0.329530 O\n0.867873 0.772101 0.170470 O\n0.867873 0.727899 0.670470 O\n0.097995 0.444089 0.766679 O\n0.097995 0.055911 0.266679 O\n0.902005 0.555911 0.233321 O\n0.902005 0.944089 0.733321 O\n0.079406 0.360524 0.676532 O\n0.079406 0.139476 0.176532 O\n0.920594 0.639476 0.323468 O\n0.920594 0.860524 0.823468 O\n0.837808 0.380606 0.738366 O\n0.837808 0.119394 0.238366 O\n0.162192 0.619394 0.261634 O\n0.162192 0.880606 0.761634 O\n0.124208 0.080544 0.517962 O\n0.124208 0.419456 0.017962 O\n0.875792 0.919456 0.482038 O\n0.875792 0.580544 0.982038 O\n0.211469 0.983696 0.638404 O\n0.211469 0.516304 0.138404 O\n0.788531 0.016304 0.361596 O\n0.788531 0.483696 0.861596 O\n0.746723 0.037174 0.544370 F\n0.746723 0.462826 0.044370 F\n0.253277 0.962826 0.455630 F\n0.253277 0.537174 0.955630 F\n0.866000 0.068050 0.703758 F\n0.866000 0.431950 0.203758 F\n0.134000 0.931950 0.296242 F\n0.134000 0.568050 0.796242 F\n0.577552 0.030378 0.631519 F\n0.577552 0.469622 0.131519 F\n0.422448 0.969622 0.368481 F\n0.422448 0.530378 0.868481 F\n0.247930 0.115672 0.870496 F\n0.247930 0.384328 0.370496 F\n0.752070 0.884328 0.129504 F\n0.752070 0.615672 0.629504 F\n0.286239 0.117959 0.030789 F\n0.286239 0.382041 0.530789 F\n0.713761 0.882041 0.969211 F\n0.713761 0.617959 0.469211 F\n0.995365 0.129611 0.898763 F\n0.995365 0.370389 0.398763 F\n0.004635 0.870389 0.101237 F\n0.004635 0.629611 0.601237 F\n0.701495 0.396233 0.504937 F\n0.701495 0.103767 0.004937 F\n0.298505 0.603767 0.495063 F\n0.298505 0.896233 0.995063 F\n0.696138 0.468809 0.586740 F\n0.696138 0.031191 0.086740 F\n0.303862 0.531191 0.413260 F\n0.303862 0.968809 0.913260 F\n0.922471 0.457473 0.536741 F\n0.922471 0.042527 0.036741 F\n0.077529 0.542527 0.463259 F\n0.077529 0.957473 0.963259 F\n",
"nsites": 172,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Hg-O-S",
"density": 3.554634735065107,
"density_atomic": 0.06815106462895767,
"volume": 2523.8050342491124,
"volume_molar": 8.836458818049287,
"formula_full": "Hg16 H36 C16 S12 O56 F36",
"formula_reduced": "Hg4H9C4S3O14F9",
"formula_anonymous": "A3B4C4D9E9F14",
"energy": -907.95206114,
"energy_per_atom": -5.278791053139535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -852.84806114,
"band_gap": 3.0538,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0416489,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.512000Z",
"spacegroup": 14
},
{
"id": "mp-720800",
"created_at": "2022-09-04T14:40:18.369034Z",
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{
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{
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0.673250 B\n0.553757 0.214021 0.515345 B\n0.546815 0.226721 0.188680 B\n0.441091 0.801055 0.826750 B\n0.275694 0.948945 0.140036 B\n0.551325 0.535979 0.839736 B\n0.941091 0.114342 0.640036 B\n0.464021 0.303757 0.015345 B\n0.587715 0.110448 0.857390 O\n0.356279 0.335480 0.674922 O\n0.393721 0.914520 0.825078 O\n0.445267 0.263900 0.211390 O\n0.666200 0.002856 0.335470 O\n0.891707 0.755535 0.817363 O\n0.211130 0.742345 0.794557 O\n0.083427 0.552212 0.794557 O\n0.980325 0.003058 0.642610 O\n0.496942 0.519675 0.357390 O\n0.269675 0.412285 0.522734 O\n0.087715 0.230325 0.477266 O\n0.089442 0.568643 0.174922 O\n0.804733 0.516123 0.318633 O\n0.166573 0.461130 0.968785 O\n0.389552 0.912285 0.142610 O\n0.538870 0.507655 0.705443 O\n0.711130 0.916573 0.468785 O\n0.052509 0.233877 0.788610 O\n0.824344 0.141707 0.636172 O\n0.925656 0.108293 0.863828 O\n0.818643 0.839442 0.674922 O\n0.483877 0.802509 0.288610 O\n0.038870 0.333427 0.031215 O\n0.666573 0.697788 0.705443 O\n0.589442 0.414520 0.520799 O\n0.244465 0.061828 0.136172 O\n0.497144 0.833800 0.664530 O\n0.013900 0.302509 0.318633 O\n0.757655 0.288870 0.205443 O\n0.766123 0.554733 0.818633 O\n0.360448 0.337715 0.357390 O\n0.858293 0.494465 0.682637 O\n0.166200 0.830730 0.663344 O\n0.080730 0.916200 0.163344 O\n0.667385 0.330730 0.664530 O\n0.425656 0.561828 0.817363 O\n0.447788 0.242345 0.531215 O\n0.085480 0.910558 0.479201 O\n0.480325 0.837715 0.977266 O\n0.856279 0.181357 0.020799 O\n0.252856 0.416200 0.835470 O\n0.358293 0.675656 0.363828 O\n0.167385 0.502856 0.336656 O\n0.405847 0.905847 0.500000 O\n0.594153 0.094153 0.500000 O\n0.662285 0.019675 0.022734 O\n0.505535 0.188172 0.363828 O\n0.947788 0.416573 0.205443 O\n0.945267 0.733877 0.181367 O\n0.889552 0.746942 0.477266 O\n0.552509 0.763900 0.818633 O\n0.769675 0.246942 0.857390 O\n0.997144 0.332615 0.663344 O\n0.164520 0.143721 0.325078 O\n0.438172 0.255535 0.863828 O\n0.992345 0.961130 0.294557 O\n0.585480 0.106279 0.174922 O\n0.996942 0.639552 0.977266 O\n0.744465 0.608293 0.182637 O\n0.582615 0.747144 0.163344 O\n0.583427 0.788870 0.531215 O\n0.938172 0.074344 0.182637 O\n0.082615 0.919270 0.835470 O\n0.752856 0.917385 0.836656 O\n0.083800 0.247144 0.164530 O\n0.492345 0.197788 0.031215 O\n0.802212 0.833427 0.294557 O\n0.513900 0.195267 0.711390 O\n0.257655 0.052212 0.468785 O\n0.266123 0.447491 0.211390 O\n0.005535 0.641707 0.317363 O\n0.983877 0.695267 0.681367 O\n0.304733 0.986100 0.288610 O\n0.344153 0.344153 0.000000 O\n0.893721 0.068643 0.479201 O\n0.391707 0.574344 0.136172 O\n0.580730 0.417385 0.164530 O\n0.302212 0.007655 0.968785 O\n0.860448 0.503058 0.022734 O\n0.236100 0.054733 0.788610 O\n0.655847 0.655847 0.000000 O\n0.253058 0.730325 0.142610 O\n0.669270 0.333800 0.336656 O\n0.697491 0.016123 0.711390 O\n0.736100 0.947491 0.181367 O\n0.753058 0.610448 0.522734 O\n0.844153 0.844153 0.000000 O\n0.169270 0.832615 0.335470 O\n0.583800 0.419270 0.836656 O\n0.162285 0.139552 0.642610 O\n0.811828 0.175656 0.317363 O\n0.664520 0.339442 0.020799 O\n0.431357 0.606279 0.520799 O\n0.931357 0.410558 0.825078 O\n0.905847 0.405847 0.500000 O\n0.311828 0.994465 0.636172 O\n0.094153 0.594153 0.500000 O\n0.660558 0.681357 0.325078 O\n0.160558 0.835480 0.979201 O\n0.197491 0.486100 0.681367 O\n0.318643 0.643721 0.979201 O\n0.155847 0.155847 0.000000 O\n0.324344 0.688172 0.682637 O\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ti",
"B",
"O"
],
"chemical_system": "B-O-Ti",
"density": 3.672927473986894,
"density_atomic": 0.12115284541398912,
"volume": 1419.6942664636726,
"volume_molar": 4.970696923726269,
"formula_full": "Ti20 B48 O104",
"formula_reduced": "Ti5(B6O13)2",
"formula_anonymous": "A5B12C26",
"energy": -1499.19536635,
"energy_per_atom": -8.71625212994186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1427.74736635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1841155,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.785000Z",
"spacegroup": 142
},
{
"id": "mp-604998",
"created_at": "2022-09-04T14:45:01.765960Z",
"structure_string": "Cd4 Si12 P4 H108 C36 Br8\n1.0\n13.801217 0.000000 0.000000\n0.000000 12.546058 0.000000\n0.000000 1.739025 13.033969\nCd Si P H C Br\n4 12 4 108 36 8\ndirect\n0.989688 0.032559 0.355951 Cd\n0.010312 0.967441 0.644049 Cd\n0.489688 0.467441 0.644049 Cd\n0.510312 0.532559 0.355951 Cd\n0.957869 0.797111 0.909160 Si\n0.614001 0.169585 0.670845 Si\n0.846401 0.294627 0.261134 Si\n0.385999 0.830415 0.329155 Si\n0.653599 0.794627 0.261134 Si\n0.542131 0.297111 0.909160 Si\n0.885999 0.669585 0.670845 Si\n0.153599 0.705373 0.738866 Si\n0.346401 0.205373 0.738866 Si\n0.042131 0.202889 0.090840 Si\n0.457869 0.702889 0.090840 Si\n0.114001 0.330415 0.329155 Si\n0.998319 0.775475 0.742011 P\n0.501681 0.275475 0.742011 P\n0.498319 0.724525 0.257989 P\n0.001681 0.224525 0.257989 P\n0.367689 0.533841 0.151597 H\n0.605693 0.177058 0.059964 H\n0.165262 0.719625 0.548686 H\n0.882793 0.761409 0.489705 H\n0.240553 0.614665 0.609518 H\n0.113644 0.593845 0.601673 H\n0.382793 0.738591 0.510295 H\n0.977343 0.497515 0.712332 H\n0.392184 0.986989 0.189024 H\n0.360085 0.870680 0.056091 H\n0.147627 0.526784 0.306955 H\n0.155900 0.078443 0.019842 H\n0.367589 0.880057 0.504843 H\n0.259447 0.114665 0.609518 H\n0.834738 0.280375 0.451314 H\n0.860085 0.629320 0.943909 H\n0.754439 0.805821 0.672333 H\n0.768517 0.154248 0.171595 H\n0.334738 0.219625 0.548686 H\n0.254244 0.785208 0.211456 H\n0.131891 0.801265 0.956614 H\n0.721273 0.610135 0.305512 H\n0.294456 0.325791 0.324939 H\n0.386356 0.093845 0.601673 H\n0.105693 0.322942 0.940036 H\n0.786779 0.856212 0.884269 H\n0.254439 0.694179 0.327667 H\n0.886356 0.406155 0.398327 H\n0.313125 0.795794 0.741034 H\n0.842406 0.376791 0.077578 H\n0.741988 0.940139 0.152418 H\n0.778727 0.110135 0.305512 H\n0.258012 0.059861 0.847582 H\n0.984454 0.674634 0.510743 H\n0.022657 0.502485 0.287668 H\n0.686875 0.204206 0.258966 H\n0.754244 0.714792 0.788544 H\n0.286779 0.643788 0.115731 H\n0.241988 0.559861 0.847582 H\n0.632411 0.119943 0.495157 H\n0.205544 0.825791 0.324939 H\n0.344100 0.578443 0.019842 H\n0.745756 0.214792 0.788544 H\n0.383727 0.028809 0.842362 H\n0.655900 0.421557 0.980158 H\n0.231483 0.845752 0.828405 H\n0.582212 0.566069 0.065332 H\n0.245756 0.285208 0.211456 H\n0.556922 0.651616 0.948485 H\n0.522657 0.997515 0.712332 H\n0.731483 0.654248 0.171595 H\n0.056922 0.848384 0.051515 H\n0.705544 0.674209 0.675061 H\n0.894307 0.677058 0.059964 H\n0.278727 0.389865 0.694488 H\n0.213221 0.143788 0.115731 H\n0.342406 0.123209 0.922422 H\n0.019862 0.392663 0.007691 H\n0.639915 0.129320 0.943909 H\n0.139915 0.370680 0.056091 H\n0.892184 0.513011 0.810976 H\n0.607816 0.013011 0.810976 H\n0.616273 0.971191 0.157638 H\n0.631891 0.698735 0.043386 H\n0.883727 0.471191 0.157638 H\n0.813125 0.704206 0.258966 H\n0.117207 0.238591 0.510295 H\n0.632311 0.466159 0.848403 H\n0.245561 0.194179 0.327667 H\n0.759447 0.385335 0.390482 H\n0.480138 0.892663 0.007691 H\n0.515546 0.174634 0.510743 H\n0.740553 0.885335 0.390482 H\n0.868109 0.198735 0.043386 H\n0.268517 0.345752 0.828405 H\n0.613644 0.906155 0.398327 H\n0.980138 0.607337 0.992309 H\n0.477343 0.002485 0.287668 H\n0.116273 0.528809 0.842362 H\n0.107816 0.486989 0.189024 H\n0.657594 0.876791 0.077578 H\n0.186875 0.295794 0.741034 H\n0.519862 0.107337 0.992309 H\n0.132311 0.033841 0.151597 H\n0.852373 0.473216 0.693045 H\n0.394307 0.822942 0.940036 H\n0.794456 0.174209 0.675061 H\n0.221273 0.889865 0.694488 H\n0.867589 0.619943 0.495157 H\n0.745561 0.305821 0.672333 H\n0.665262 0.780375 0.451314 H\n0.443078 0.348384 0.051515 H\n0.844100 0.921557 0.980158 H\n0.484454 0.825366 0.489257 H\n0.352373 0.026784 0.306955 H\n0.082212 0.933931 0.934668 H\n0.917788 0.066069 0.065332 H\n0.417788 0.433931 0.934668 H\n0.015546 0.325366 0.489257 H\n0.132411 0.380057 0.504843 H\n0.157594 0.623209 0.922422 H\n0.943078 0.151616 0.948485 H\n0.647627 0.973216 0.693045 H\n0.617207 0.261409 0.489705 H\n0.713221 0.356212 0.884269 H\n0.758012 0.440139 0.152418 H\n0.368109 0.301265 0.956614 H\n0.867689 0.966159 0.848403 H\n0.592622 0.182977 0.528812 C\n0.262267 0.320109 0.752244 C\n0.354220 0.605620 0.095374 C\n0.092622 0.317023 0.471188 C\n0.419832 0.834915 0.017126 C\n0.263984 0.779144 0.294981 C\n0.236016 0.279144 0.294981 C\n0.931896 0.149788 0.031607 C\n0.169393 0.653685 0.612900 C\n0.736016 0.220856 0.705019 C\n0.737733 0.679891 0.247756 C\n0.403855 0.974886 0.272286 C\n0.331606 0.093953 0.848218 C\n0.580168 0.165085 0.982874 C\n0.237733 0.820109 0.752244 C\n0.831606 0.406047 0.151782 C\n0.407378 0.817023 0.471188 C\n0.919832 0.665085 0.982874 C\n0.596145 0.025114 0.727714 C\n0.830607 0.346315 0.387100 C\n0.854220 0.894380 0.904626 C\n0.763984 0.720856 0.705019 C\n0.096145 0.474886 0.272286 C\n0.762267 0.179891 0.247756 C\n0.068104 0.850212 0.968393 C\n0.903855 0.525114 0.727714 C\n0.669393 0.846315 0.387100 C\n0.145780 0.105620 0.095374 C\n0.907378 0.682977 0.528812 C\n0.330607 0.153685 0.612900 C\n0.645780 0.394380 0.904626 C\n0.431896 0.350212 0.968393 C\n0.080168 0.334915 0.017126 C\n0.568104 0.649788 0.031607 C\n0.668394 0.906047 0.151782 C\n0.168394 0.593953 0.848218 C\n0.858792 0.023605 0.515761 Br\n0.358792 0.476395 0.484239 Br\n0.141208 0.976395 0.484239 Br\n0.455592 0.621097 0.752101 Br\n0.544408 0.378903 0.247899 Br\n0.955592 0.878903 0.247899 Br\n0.044408 0.121097 0.752101 Br\n0.641208 0.523605 0.515761 Br\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Cd",
"Si",
"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-Cd-H-P-Si",
"density": 1.538544389200465,
"density_atomic": 0.07621265438514395,
"volume": 2256.8430582510687,
"volume_molar": 7.901759633730706,
"formula_full": "Cd4 Si12 P4 H108 C36 Br8",
"formula_reduced": "CdSi3PH27C9Br2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -852.8962813300001,
"energy_per_atom": -4.95869931005814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -848.62428133,
"band_gap": 3.6784,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.727000Z",
"spacegroup": 14
}
]
}