HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=17",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=15",
"results": [
{
"id": "mp-556621",
"created_at": "2022-09-04T14:40:33.508983Z",
"structure_string": "Rb1 Bi1 As6 H24 C8 S12 N2\n1.0\n9.987413 -5.022015 0.000000\n9.987413 5.022015 0.000000\n7.462171 0.000000 8.323765\nRb Bi As H C S N\n1 1 6 24 8 12 2\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.578209 0.195047 0.307424 As\n0.421791 0.804953 0.692576 As\n0.195047 0.307424 0.578209 As\n0.804953 0.692576 0.421791 As\n0.692576 0.421791 0.804953 As\n0.307424 0.578209 0.195047 As\n0.868788 0.988497 0.579020 H\n0.715272 0.668665 0.053888 H\n0.743957 0.832148 0.016591 H\n0.011503 0.420980 0.131212 H\n0.946112 0.284728 0.331335 H\n0.284728 0.331335 0.946112 H\n0.832194 0.768739 0.630023 H\n0.832148 0.016591 0.743957 H\n0.988497 0.579020 0.868788 H\n0.167806 0.231261 0.369977 H\n0.983409 0.256043 0.167852 H\n0.579020 0.868788 0.988497 H\n0.331335 0.946112 0.284728 H\n0.231261 0.369977 0.167806 H\n0.053888 0.715272 0.668665 H\n0.768739 0.630023 0.832194 H\n0.668665 0.053888 0.715272 H\n0.420980 0.131212 0.011503 H\n0.369977 0.167806 0.231261 H\n0.131212 0.011503 0.420980 H\n0.167852 0.983409 0.256043 H\n0.630023 0.832194 0.768739 H\n0.016591 0.743957 0.832148 H\n0.256043 0.167852 0.983409 H\n0.296012 0.205651 0.020388 C\n0.020388 0.296012 0.205651 C\n0.979612 0.703988 0.794349 C\n0.755878 0.755878 0.755878 C\n0.205651 0.020388 0.296012 C\n0.244122 0.244122 0.244122 C\n0.703988 0.794349 0.979612 C\n0.794349 0.979612 0.703988 C\n0.456328 0.173164 0.575283 S\n0.173164 0.575283 0.456328 S\n0.826836 0.424717 0.543672 S\n0.705894 0.169900 0.948817 S\n0.830100 0.051183 0.294106 S\n0.169900 0.948817 0.705894 S\n0.948817 0.705894 0.169900 S\n0.051183 0.294106 0.830100 S\n0.575283 0.456328 0.173164 S\n0.294106 0.830100 0.051183 S\n0.543672 0.826836 0.424717 S\n0.424717 0.543672 0.826836 S\n0.191658 0.191658 0.191658 N\n0.808342 0.808342 0.808342 N\n",
"nsites": 54,
"nelements": 7,
"elements": [
"Rb",
"Bi",
"As",
"H",
"C",
"S",
"N"
],
"chemical_system": "As-Bi-C-H-N-Rb-S",
"density": 2.539658253233232,
"density_atomic": 0.06467150070157038,
"volume": 834.9891283516906,
"volume_molar": 9.311892711117755,
"formula_full": "Rb1 Bi1 As6 H24 C8 S12 N2",
"formula_reduced": "RbBiAs6H24C8(S6N)2",
"formula_anonymous": "ABC2D6E8F12G24",
"energy": -271.97819306,
"energy_per_atom": -5.036633204814815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.22019306,
"band_gap": 1.9193,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.731000Z",
"spacegroup": 148
},
{
"id": "mp-1211060",
"created_at": "2022-09-04T14:40:58.396818Z",
"structure_string": "Na5 Ca7 Zr2 Ti2 Si8 O30 F6\n1.0\n-7.301107 0.000000 0.000000\n1.901283 10.037233 0.000000\n-0.003866 -4.370917 -10.664633\nNa Ca Zr Ti Si O F\n5 7 2 2 8 30 6\ndirect\n0.089404 0.360290 0.291525 Na\n0.910596 0.639710 0.708475 Na\n0.248582 0.999326 0.745462 Na\n0.751418 0.000674 0.254538 Na\n0.000000 0.000000 0.500000 Na\n0.087049 0.366972 0.787471 Ca\n0.912951 0.633028 0.212529 Ca\n0.265763 0.012631 0.257751 Ca\n0.734237 0.987369 0.742249 Ca\n0.407651 0.626570 0.209542 Ca\n0.592349 0.373430 0.790458 Ca\n0.000000 0.000000 0.000000 Ca\n0.587478 0.348193 0.277981 Zr\n0.412522 0.651807 0.722019 Zr\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.291290 0.290803 0.508725 Si\n0.708710 0.709197 0.491275 Si\n0.293733 0.278338 0.008791 Si\n0.706267 0.721662 0.991209 Si\n0.849154 0.284790 0.012621 Si\n0.150846 0.715210 0.987379 Si\n0.157494 0.712063 0.488673 Si\n0.842506 0.287937 0.511327 Si\n0.061179 0.263231 0.491902 O\n0.938821 0.736769 0.508098 O\n0.358777 0.406687 0.651914 O\n0.641223 0.593313 0.348086 O\n0.661758 0.655223 0.096833 O\n0.338242 0.344777 0.903167 O\n0.803720 0.378449 0.155655 O\n0.196280 0.621551 0.844345 O\n0.329464 0.128728 0.479194 O\n0.670536 0.871272 0.520806 O\n0.270223 0.883430 0.039233 O\n0.729777 0.116570 0.960767 O\n0.164472 0.642319 0.088220 O\n0.835528 0.357681 0.911780 O\n0.209705 0.649256 0.594116 O\n0.790295 0.350744 0.405884 O\n0.373209 0.339310 0.395551 O\n0.626791 0.660690 0.604449 O\n0.391917 0.376081 0.150348 O\n0.608083 0.623919 0.849652 O\n0.719783 0.122684 0.472442 O\n0.280217 0.877316 0.527558 O\n0.526762 0.129569 0.179378 O\n0.473238 0.870431 0.820622 O\n0.165974 0.612255 0.342550 O\n0.834026 0.387745 0.657450 O\n0.322915 0.110681 0.963741 O\n0.677085 0.889319 0.036259 O\n0.063710 0.255450 0.026811 O\n0.936290 0.744550 0.973189 O\n0.009033 0.120203 0.708280 F\n0.990967 0.879797 0.291720 F\n0.536732 0.116140 0.691655 F\n0.463268 0.883860 0.308345 F\n0.038271 0.108272 0.206945 F\n0.961729 0.891728 0.793055 F\n",
"nsites": 60,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Zr",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Ti-Zr",
"density": 3.17078126666669,
"density_atomic": 0.07677195792841687,
"volume": 781.5353628983222,
"volume_molar": 7.844193273818964,
"formula_full": "Na5 Ca7 Zr2 Ti2 Si8 O30 F6",
"formula_reduced": "Na5Ca7Zr2Ti2Si8(O5F)6",
"formula_anonymous": "A2B2C5D6E7F8G30",
"energy": -461.28539255,
"energy_per_atom": -7.688089875833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.90339255,
"band_gap": 0.0039999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9973929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.673000Z",
"spacegroup": 2
},
{
"id": "mp-1223701",
"created_at": "2022-09-04T14:41:51.457790Z",
"structure_string": "K1 Rb1 Mn2 Ga4 P6 H8 O28\n1.0\n6.530511 5.177933 -2.167640\n6.530511 -5.177933 -2.167640\n-0.004582 0.000000 -8.980993\nK Rb Mn Ga P H O\n1 1 2 4 6 8 28\ndirect\n0.360376 0.639624 0.250000 K\n0.639363 0.360637 0.750000 Rb\n0.717448 0.282552 0.250000 Mn\n0.282451 0.717549 0.750000 Mn\n0.754911 0.904034 0.071531 Ga\n0.095966 0.245089 0.428469 Ga\n0.245181 0.095799 0.928705 Ga\n0.904201 0.754819 0.571295 Ga\n0.000400 0.999600 0.750000 P\n0.000556 0.999444 0.250000 P\n0.836493 0.583249 0.324588 P\n0.416751 0.163507 0.175412 P\n0.162588 0.417045 0.675194 P\n0.582955 0.837412 0.824806 P\n0.466535 0.219535 0.503549 H\n0.780465 0.533465 0.996451 H\n0.533205 0.780155 0.495894 H\n0.219845 0.466795 0.004106 H\n0.620589 0.077979 0.548575 H\n0.922021 0.379411 0.951425 H\n0.379224 0.921557 0.451108 H\n0.078443 0.620776 0.048892 H\n0.774269 0.680206 0.460961 O\n0.319794 0.225731 0.039039 O\n0.225444 0.320385 0.538609 O\n0.679615 0.774556 0.961391 O\n0.700035 0.502139 0.323150 O\n0.497861 0.299965 0.176850 O\n0.298062 0.499376 0.676273 O\n0.500624 0.701938 0.823727 O\n0.587447 0.192667 0.492014 O\n0.807333 0.412553 0.007986 O\n0.412387 0.806364 0.506549 O\n0.193636 0.587613 0.993451 O\n0.005486 0.461591 0.338860 O\n0.538409 0.994514 0.161140 O\n0.993164 0.538001 0.661361 O\n0.461999 0.006836 0.838639 O\n0.849778 0.031504 0.884069 O\n0.968496 0.150222 0.615931 O\n0.151643 0.967026 0.116230 O\n0.032974 0.848357 0.383770 O\n0.881076 0.702880 0.163982 O\n0.297120 0.118924 0.336018 O\n0.118962 0.296970 0.835809 O\n0.703030 0.881038 0.664191 O\n0.024801 0.834173 0.696847 O\n0.165827 0.975199 0.803153 O\n0.975737 0.164978 0.303191 O\n0.835022 0.024263 0.196809 O\n",
"nsites": 50,
"nelements": 7,
"elements": [
"K",
"Rb",
"Mn",
"Ga",
"P",
"H",
"O"
],
"chemical_system": "Ga-H-K-Mn-O-P-Rb",
"density": 3.157792733735995,
"density_atomic": 0.08230733116293733,
"volume": 607.4793009752551,
"volume_molar": 7.316651718518784,
"formula_full": "K1 Rb1 Mn2 Ga4 P6 H8 O28",
"formula_reduced": "KRbMn2Ga4P6(H2O7)4",
"formula_anonymous": "ABC2D4E6F8G28",
"energy": -344.95148328,
"energy_per_atom": -6.8990296656,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.37948328,
"band_gap": 3.3545,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0014863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.145000Z",
"spacegroup": 5
},
{
"id": "mp-721059",
"created_at": "2022-09-04T14:42:03.280926Z",
"structure_string": "H32 Au4 C8 S8 N16 Cl4 O16\n1.0\n7.289496 0.000000 0.000000\n0.000000 8.457809 0.000000\n0.000000 0.000000 18.127932\nH Au C S N Cl O\n32 4 8 8 16 4 16\ndirect\n0.872582 0.519488 0.092509 H\n0.872582 0.480512 0.407491 H\n0.627418 0.480512 0.592509 H\n0.627418 0.519488 0.907491 H\n0.127418 0.480512 0.907491 H\n0.127418 0.519488 0.592509 H\n0.372582 0.519488 0.407491 H\n0.372582 0.480512 0.092509 H\n0.742399 0.457408 0.167928 H\n0.742399 0.542592 0.332072 H\n0.757601 0.542592 0.667928 H\n0.757601 0.457408 0.832072 H\n0.257601 0.542592 0.832072 H\n0.257601 0.457408 0.667928 H\n0.242399 0.457408 0.332072 H\n0.242399 0.542592 0.167928 H\n0.890765 0.789319 0.064455 H\n0.890765 0.210681 0.435545 H\n0.609235 0.210681 0.564455 H\n0.609235 0.789319 0.935545 H\n0.109235 0.210681 0.935545 H\n0.109235 0.789319 0.564455 H\n0.390765 0.789319 0.435545 H\n0.390765 0.210681 0.064455 H\n0.766513 0.927129 0.116152 H\n0.766513 0.072871 0.383848 H\n0.733487 0.072871 0.616152 H\n0.733487 0.927129 0.883848 H\n0.233487 0.072871 0.883848 H\n0.233487 0.927129 0.616152 H\n0.266513 0.927129 0.383848 H\n0.266513 0.072871 0.116152 H\n0.601706 0.000000 0.250000 Au\n0.898294 0.000000 0.750000 Au\n0.398294 0.000000 0.750000 Au\n0.101706 0.000000 0.250000 Au\n0.740211 0.697247 0.149877 C\n0.740211 0.302753 0.350123 C\n0.759789 0.302753 0.649877 C\n0.759789 0.697247 0.850123 C\n0.259789 0.302753 0.850123 C\n0.259789 0.697247 0.649877 C\n0.240211 0.697247 0.350123 C\n0.240211 0.302753 0.149877 C\n0.593618 0.731920 0.223424 S\n0.593618 0.268080 0.276576 S\n0.906382 0.268080 0.723424 S\n0.906382 0.731920 0.776576 S\n0.406382 0.268080 0.776576 S\n0.406382 0.731920 0.723424 S\n0.093618 0.731920 0.276576 S\n0.093618 0.268080 0.223424 S\n0.788177 0.547504 0.135523 N\n0.788177 0.452496 0.364477 N\n0.711823 0.452496 0.635523 N\n0.711823 0.547504 0.864477 N\n0.211823 0.452496 0.864477 N\n0.211823 0.547504 0.635523 N\n0.288177 0.547504 0.364477 N\n0.288177 0.452496 0.135523 N\n0.803338 0.812612 0.107094 N\n0.803338 0.187388 0.392906 N\n0.696662 0.187388 0.607094 N\n0.696662 0.812612 0.892906 N\n0.196662 0.187388 0.892906 N\n0.196662 0.812612 0.607094 N\n0.303338 0.812612 0.392906 N\n0.303338 0.187388 0.107094 N\n0.750000 0.762765 0.500000 Cl\n0.750000 0.237235 0.000000 Cl\n0.250000 0.237235 0.500000 Cl\n0.250000 0.762765 0.000000 Cl\n0.585800 0.662583 0.506745 O\n0.585800 0.337417 0.993255 O\n0.914200 0.337417 0.006745 O\n0.914200 0.662583 0.493255 O\n0.414200 0.337417 0.493255 O\n0.414200 0.662583 0.006745 O\n0.085800 0.662583 0.993255 O\n0.085800 0.337417 0.506745 O\n0.729282 0.860136 0.434403 O\n0.729282 0.139864 0.065597 O\n0.770718 0.139864 0.934403 O\n0.770718 0.860136 0.565597 O\n0.270718 0.139864 0.565597 O\n0.270718 0.860136 0.934403 O\n0.229282 0.860136 0.065597 O\n0.229282 0.139864 0.434403 O\n",
"nsites": 88,
"nelements": 7,
"elements": [
"H",
"Au",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Au-C-Cl-H-N-O-S",
"density": 2.666378056598836,
"density_atomic": 0.07873703079552158,
"volume": 1117.6443804254463,
"volume_molar": 7.6484224756193475,
"formula_full": "H32 Au4 C8 S8 N16 Cl4 O16",
"formula_reduced": "H8AuC2S2N4ClO4",
"formula_anonymous": "ABC2D2E4F4G8",
"energy": -490.90293331,
"energy_per_atom": -5.578442423977273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -467.65493331,
"band_gap": 3.3284,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006522,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.510000Z",
"spacegroup": 54
},
{
"id": "mp-554187",
"created_at": "2022-09-04T14:40:54.202281Z",
"structure_string": "Sn2 H42 C14 S8 N2 O12 F4\n1.0\n7.823239 0.000000 0.000000\n-3.315463 9.705434 0.000000\n-3.054547 -2.838198 13.344106\nSn H C S N O F\n2 42 14 8 2 12 4\ndirect\n0.623123 0.253909 0.783198 Sn\n0.376877 0.746091 0.216802 Sn\n0.761357 0.648236 0.010125 H\n0.836105 0.375894 0.506957 H\n0.257074 0.228317 0.726891 H\n0.355113 0.250955 0.622404 H\n0.558000 0.453594 0.115644 H\n0.238643 0.351764 0.989875 H\n0.836803 0.810817 0.966707 H\n0.993054 0.554006 0.371744 H\n0.708868 0.353901 0.147986 H\n0.282613 0.978704 0.215668 H\n0.163197 0.189183 0.033293 H\n0.998668 0.397068 0.814707 H\n0.328967 0.876106 0.571334 H\n0.742926 0.771683 0.273109 H\n0.516056 0.696742 0.826959 H\n0.522555 0.026934 0.214563 H\n0.939918 0.648222 0.471591 H\n0.881239 0.081645 0.451280 H\n0.442000 0.546406 0.884356 H\n0.118761 0.918355 0.548720 H\n0.291132 0.646099 0.852014 H\n0.644887 0.749045 0.377596 H\n0.681980 0.977928 0.488417 H\n0.339135 0.935902 0.101490 H\n0.483944 0.303258 0.173041 H\n0.001332 0.602932 0.185293 H\n0.717387 0.021296 0.784332 H\n0.150810 0.183188 0.903054 H\n0.597185 0.600212 0.281779 H\n0.006946 0.445994 0.628256 H\n0.926155 0.450040 0.921016 H\n0.318020 0.022072 0.511583 H\n0.660865 0.064098 0.898510 H\n0.878548 0.519000 0.810681 H\n0.060082 0.351778 0.528409 H\n0.849190 0.816812 0.096946 H\n0.477445 0.973066 0.785437 H\n0.163895 0.624106 0.493043 H\n0.402815 0.399788 0.718221 H\n0.073845 0.549960 0.078984 H\n0.121452 0.481000 0.189319 H\n0.671033 0.123894 0.428666 H\n0.378758 0.286944 0.702843 C\n0.435956 0.650570 0.877772 C\n0.760541 0.083031 0.478827 C\n0.110763 0.573926 0.161032 C\n0.229286 0.241610 0.979653 C\n0.889237 0.426074 0.838968 C\n0.618306 0.053643 0.816936 C\n0.621242 0.713056 0.297157 C\n0.770714 0.758390 0.020347 C\n0.051761 0.639495 0.438406 C\n0.564044 0.349430 0.122228 C\n0.948239 0.360505 0.561594 C\n0.239459 0.916969 0.521173 C\n0.381694 0.946357 0.183064 C\n0.462001 0.236588 0.000349 S\n0.537999 0.763412 0.999651 S\n0.320004 0.288436 0.363027 S\n0.972256 0.182759 0.221960 S\n0.679996 0.711564 0.636973 S\n0.849777 0.197923 0.599998 S\n0.027744 0.817241 0.778040 S\n0.150223 0.802077 0.400002 S\n0.805130 0.761866 0.750766 N\n0.194870 0.238134 0.249234 N\n0.328155 0.796170 0.372044 O\n0.100459 0.846018 0.885207 O\n0.241964 0.211563 0.432610 O\n0.899541 0.153982 0.114793 O\n0.511929 0.315040 0.363599 O\n0.671845 0.203830 0.627956 O\n0.488071 0.684960 0.636401 O\n0.891966 0.254133 0.284323 O\n0.447299 0.673435 0.068799 O\n0.108034 0.745867 0.715677 O\n0.758036 0.788437 0.567390 O\n0.552701 0.326565 0.931201 O\n0.687038 0.555832 0.605128 F\n0.918197 0.024862 0.248428 F\n0.081803 0.975138 0.751572 F\n0.312962 0.444168 0.394872 F\n",
"nsites": 84,
"nelements": 7,
"elements": [
"Sn",
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-S-Sn",
"density": 1.6396145498416457,
"density_atomic": 0.08290643564750629,
"volume": 1013.1903433545646,
"volume_molar": 7.263779600421331,
"formula_full": "Sn2 H42 C14 S8 N2 O12 F4",
"formula_reduced": "SnH21C7S4N(O3F)2",
"formula_anonymous": "ABC2D4E6F7G21",
"energy": -444.36944701,
"energy_per_atom": -5.2901124644047615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.5554470100001,
"band_gap": 4.6861,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001577,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.855000Z",
"spacegroup": 2
},
{
"id": "mp-721086",
"created_at": "2022-09-04T14:40:24.688612Z",
"structure_string": "Li2 Cu1 P6 H20 C2 N6 O22\n1.0\n7.627932 0.000000 0.000000\n-2.894884 -8.886093 0.000000\n-3.187426 0.202329 -9.025989\nLi Cu P H C N O\n2 1 6 20 2 6 22\ndirect\n0.173786 0.941032 0.848616 Li\n0.826214 0.058968 0.151384 Li\n0.500000 0.500000 0.500000 Cu\n0.326299 0.201621 0.655451 P\n0.673701 0.798379 0.344549 P\n0.569571 0.003197 0.797104 P\n0.430429 0.996803 0.202896 P\n0.723517 0.820114 0.656076 P\n0.276483 0.179886 0.343924 P\n0.859129 0.709206 0.953496 H\n0.140871 0.290794 0.046504 H\n0.190778 0.274087 0.883902 H\n0.809222 0.725913 0.116098 H\n0.678763 0.509545 0.235344 H\n0.321237 0.490455 0.764656 H\n0.633540 0.331563 0.164618 H\n0.366460 0.668437 0.835382 H\n0.721918 0.308449 0.955788 H\n0.278082 0.691551 0.044212 H\n0.795589 0.464916 0.855699 H\n0.204411 0.535084 0.144301 H\n0.795137 0.228568 0.410590 H\n0.204863 0.771432 0.589410 H\n0.078498 0.803321 0.430745 H\n0.921502 0.196679 0.569255 H\n0.163019 0.597182 0.397133 H\n0.836981 0.402818 0.602867 H\n0.100551 0.424987 0.368980 H\n0.899449 0.575013 0.631020 H\n0.757700 0.508505 0.050721 C\n0.242300 0.491495 0.949279 C\n0.812460 0.658614 0.039053 N\n0.187540 0.341386 0.960947 N\n0.302306 0.554857 0.836240 N\n0.697694 0.445143 0.163760 N\n0.765987 0.421756 0.950128 N\n0.234013 0.578244 0.049872 N\n0.805761 0.864235 0.254292 O\n0.194239 0.135765 0.745708 O\n0.383109 0.370913 0.641742 O\n0.616891 0.629087 0.358258 O\n0.526024 0.156291 0.717958 O\n0.473976 0.843709 0.282042 O\n0.779414 0.878406 0.506954 O\n0.220586 0.121594 0.493046 O\n0.379729 0.883820 0.788423 O\n0.620271 0.116180 0.211577 O\n0.271760 0.949754 0.059153 O\n0.728240 0.050246 0.940847 O\n0.658176 0.962410 0.678659 O\n0.341824 0.037590 0.321341 O\n0.095119 0.187557 0.223356 O\n0.904881 0.812443 0.776644 O\n0.453735 0.317644 0.379205 O\n0.546265 0.682356 0.620795 O\n0.105919 0.722090 0.497414 O\n0.894081 0.277910 0.502586 O\n0.186727 0.519049 0.346836 O\n0.813273 0.480951 0.653164 O\n",
"nsites": 59,
"nelements": 7,
"elements": [
"Li",
"Cu",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-Li-N-O-P",
"density": 2.017923134669542,
"density_atomic": 0.09643607915131562,
"volume": 611.804218081331,
"volume_molar": 6.244696811605953,
"formula_full": "Li2 Cu1 P6 H20 C2 N6 O22",
"formula_reduced": "Li2CuP6H20C2(N3O11)2",
"formula_anonymous": "AB2C2D6E6F20G22",
"energy": -378.28981228,
"energy_per_atom": -6.411691733559322,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.00981228,
"band_gap": 0.4524,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0149838,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.804000Z",
"spacegroup": 2
},
{
"id": "mp-1205154",
"created_at": "2022-09-04T14:39:58.471034Z",
"structure_string": "Ga2 Si6 P2 H60 C20 N4 Cl8\n1.0\n8.960557 0.000000 0.000000\n0.000000 13.348609 0.000000\n-1.932681 0.000000 11.381371\nGa Si P H C N Cl\n2 6 2 60 20 4 8\ndirect\n0.076066 0.002138 0.862006 Ga\n0.923934 0.502138 0.137994 Ga\n0.420471 0.912388 0.142156 Si\n0.579529 0.412388 0.857844 Si\n0.358872 0.162936 0.300968 Si\n0.641128 0.662936 0.699032 Si\n0.219443 0.974070 0.411734 Si\n0.780557 0.474070 0.588266 Si\n0.099893 0.997295 0.080147 P\n0.900107 0.497295 0.919853 P\n0.293571 0.746456 0.148819 H\n0.706429 0.246456 0.851181 H\n0.446630 0.743188 0.069016 H\n0.553370 0.243188 0.930984 H\n0.269526 0.792451 0.001375 H\n0.730474 0.292451 0.998625 H\n0.972963 0.096299 0.210879 H\n0.027037 0.596299 0.789121 H\n0.874824 0.091691 0.061576 H\n0.125176 0.591691 0.938424 H\n0.035994 0.171479 0.099089 H\n0.964006 0.671479 0.900911 H\n0.480129 0.966742 0.529658 H\n0.519871 0.466742 0.470342 H\n0.336567 0.953048 0.618369 H\n0.663433 0.453048 0.381631 H\n0.381589 0.073265 0.571154 H\n0.618411 0.573265 0.428846 H\n0.028983 0.100925 0.456284 H\n0.971017 0.600925 0.543716 H\n0.016014 0.986077 0.531061 H\n0.983986 0.486077 0.468939 H\n0.937560 0.995187 0.380128 H\n0.062440 0.495187 0.619872 H\n0.146334 0.253556 0.369953 H\n0.853666 0.753556 0.630047 H\n0.321926 0.315544 0.410415 H\n0.678074 0.815544 0.589585 H\n0.278732 0.210448 0.492990 H\n0.721268 0.710448 0.507010 H\n0.598220 0.118278 0.439845 H\n0.401780 0.618278 0.560155 H\n0.608971 0.237058 0.371973 H\n0.391029 0.737058 0.628027 H\n0.631071 0.126853 0.291903 H\n0.368929 0.626853 0.708097 H\n0.349745 0.179274 0.082679 H\n0.650255 0.679274 0.917321 H\n0.421877 0.287428 0.162362 H\n0.578123 0.787428 0.837638 H\n0.224728 0.266632 0.134583 H\n0.775272 0.766632 0.865417 H\n0.604305 0.964184 0.319602 H\n0.395695 0.464184 0.680398 H\n0.655802 0.850914 0.255045 H\n0.344198 0.350914 0.744955 H\n0.512896 0.849416 0.344072 H\n0.487104 0.349416 0.655928 H\n0.111252 0.818097 0.309138 H\n0.888748 0.318097 0.690862 H\n0.168510 0.801134 0.462131 H\n0.831490 0.301134 0.537869 H\n0.305925 0.800658 0.368696 H\n0.694075 0.300658 0.631304 H\n0.436553 0.987066 0.945985 H\n0.563447 0.487066 0.054015 H\n0.611784 0.936167 0.015310 H\n0.388216 0.436167 0.984690 H\n0.551017 0.054454 0.060796 H\n0.448983 0.554454 0.939204 H\n0.348144 0.787415 0.085006 C\n0.651856 0.287415 0.914994 C\n0.985601 0.100074 0.117879 C\n0.014399 0.600074 0.882121 C\n0.369553 0.994588 0.544074 C\n0.630447 0.494588 0.455926 C\n0.033129 0.019317 0.446802 C\n0.966871 0.519317 0.553198 C\n0.266778 0.241502 0.403903 C\n0.733222 0.741502 0.596097 C\n0.568607 0.159451 0.356863 C\n0.431393 0.659451 0.643137 C\n0.334453 0.228773 0.155639 C\n0.665547 0.728773 0.844361 C\n0.560313 0.893630 0.279195 C\n0.439687 0.393630 0.720805 C\n0.200567 0.836063 0.383284 C\n0.799433 0.336063 0.616716 C\n0.512310 0.979403 0.030640 C\n0.487690 0.479403 0.969360 C\n0.262603 0.990466 0.175047 N\n0.737397 0.490466 0.824953 N\n0.273002 0.040400 0.288376 N\n0.726998 0.540400 0.711624 N\n0.146432 0.862648 0.786193 Cl\n0.853568 0.362648 0.213807 Cl\n0.205988 0.130909 0.816541 Cl\n0.794012 0.630909 0.183459 Cl\n0.832743 0.024329 0.804304 Cl\n0.167257 0.524329 0.195696 Cl\n0.957780 0.877280 0.101221 Cl\n0.042220 0.377280 0.898779 Cl\n",
"nsites": 102,
"nelements": 7,
"elements": [
"Ga",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Ga-H-N-P-Si",
"density": 1.2322856152015151,
"density_atomic": 0.07492634927735689,
"volume": 1361.3368458994826,
"volume_molar": 8.037413831157954,
"formula_full": "Ga2 Si6 P2 H60 C20 N4 Cl8",
"formula_reduced": "GaSi3PH30C10(NCl2)2",
"formula_anonymous": "ABC2D3E4F10G30",
"energy": -522.86133344,
"energy_per_atom": -5.126091504313725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.50533344,
"band_gap": 3.1254,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0832909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.839000Z",
"spacegroup": 4
},
{
"id": "mp-606304",
"created_at": "2022-09-04T14:48:19.086824Z",
"structure_string": "Mg2 H32 C8 S8 N4 O32 F24\n1.0\n16.269857 0.000000 0.000000\n0.000000 7.435842 0.000000\n0.000000 5.504888 13.615613\nMg H C S N O F\n2 32 8 8 4 32 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.033290 0.991545 0.748861 H\n0.227494 0.490351 0.303491 H\n0.164098 0.496445 0.624867 H\n0.466710 0.991545 0.248861 H\n0.599390 0.891964 0.661090 H\n0.835902 0.503555 0.375133 H\n0.138393 0.904037 0.863399 H\n0.772506 0.509649 0.696509 H\n0.400610 0.108036 0.338910 H\n0.310854 0.408095 0.354499 H\n0.810854 0.591905 0.145501 H\n0.839091 0.768867 0.788935 H\n0.533290 0.008455 0.751139 H\n0.861607 0.095963 0.136601 H\n0.727494 0.509649 0.196509 H\n0.099390 0.108036 0.838910 H\n0.787404 0.941527 0.400484 H\n0.339091 0.231133 0.711065 H\n0.212596 0.058473 0.599516 H\n0.272506 0.490351 0.803491 H\n0.966710 0.008455 0.251139 H\n0.664098 0.503555 0.875133 H\n0.287404 0.058473 0.099516 H\n0.689146 0.591905 0.645501 H\n0.335902 0.496445 0.124867 H\n0.160909 0.231133 0.211065 H\n0.638393 0.095963 0.636601 H\n0.900610 0.891964 0.161090 H\n0.660909 0.768867 0.288935 H\n0.712596 0.941527 0.900484 H\n0.189146 0.408095 0.854499 H\n0.361607 0.904037 0.363399 H\n0.887790 0.460540 0.426207 C\n0.641491 0.863304 0.151352 C\n0.858509 0.863304 0.651352 C\n0.358509 0.136696 0.848648 C\n0.387790 0.539460 0.073793 C\n0.112210 0.539460 0.573793 C\n0.141491 0.136696 0.348648 C\n0.612210 0.460540 0.926207 C\n0.650219 0.280895 0.418540 S\n0.748032 0.995984 0.313837 S\n0.349781 0.719105 0.581460 S\n0.849781 0.280895 0.918540 S\n0.248032 0.004016 0.186163 S\n0.251968 0.004016 0.686163 S\n0.150219 0.719105 0.081460 S\n0.751968 0.995984 0.813837 S\n0.801613 0.780423 0.848301 N\n0.198387 0.219577 0.151699 N\n0.698387 0.780423 0.348301 N\n0.301613 0.219577 0.651699 N\n0.248277 0.382302 0.857620 O\n0.028919 0.391544 0.789143 O\n0.585659 0.028391 0.647981 O\n0.751723 0.617698 0.142380 O\n0.272370 0.730786 0.637720 O\n0.596729 0.446538 0.360419 O\n0.096729 0.553462 0.139581 O\n0.069883 0.311212 0.869062 O\n0.695509 0.661919 0.433777 O\n0.772370 0.269214 0.862280 O\n0.727630 0.269214 0.362280 O\n0.227630 0.730786 0.137720 O\n0.748277 0.617698 0.642380 O\n0.403271 0.553462 0.639581 O\n0.085659 0.971609 0.852019 O\n0.971081 0.608456 0.210857 O\n0.898114 0.088724 0.933973 O\n0.304491 0.338081 0.566223 O\n0.601886 0.088724 0.433973 O\n0.251723 0.382302 0.357620 O\n0.398114 0.911276 0.566027 O\n0.430117 0.311212 0.369062 O\n0.804491 0.661919 0.933777 O\n0.471081 0.391544 0.289143 O\n0.101886 0.911276 0.066027 O\n0.914341 0.028391 0.147981 O\n0.903271 0.446538 0.860419 O\n0.569883 0.688788 0.630938 O\n0.930117 0.688788 0.130938 O\n0.528919 0.608456 0.710857 O\n0.414341 0.971609 0.352019 O\n0.195509 0.338081 0.066223 O\n0.555575 0.604539 0.904697 F\n0.993619 0.004168 0.698163 F\n0.575947 0.299900 0.921395 F\n0.137963 0.579950 0.480468 F\n0.679369 0.029235 0.099941 F\n0.075947 0.700100 0.578605 F\n0.320631 0.970765 0.900059 F\n0.493619 0.995832 0.801837 F\n0.637963 0.420050 0.019532 F\n0.444425 0.395461 0.095303 F\n0.006381 0.995832 0.301837 F\n0.055575 0.395461 0.595303 F\n0.900945 0.817533 0.587608 F\n0.099055 0.182467 0.412392 F\n0.424053 0.700100 0.078605 F\n0.179369 0.970765 0.400059 F\n0.820631 0.029235 0.599941 F\n0.506381 0.004168 0.198163 F\n0.944425 0.604539 0.404697 F\n0.362037 0.579950 0.980468 F\n0.400945 0.182467 0.912392 F\n0.862037 0.420050 0.519532 F\n0.599055 0.817533 0.087608 F\n0.924053 0.299900 0.421395 F\n",
"nsites": 110,
"nelements": 7,
"elements": [
"Mg",
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-Mg-N-O-S",
"density": 1.4692252501552048,
"density_atomic": 0.06677925925468403,
"volume": 1647.2180318814242,
"volume_molar": 9.017980773091004,
"formula_full": "Mg2 H32 C8 S8 N4 O32 F24",
"formula_reduced": "MgH16C4S4N2(O4F3)4",
"formula_anonymous": "AB2C4D4E12F16G16",
"energy": -576.49218729,
"energy_per_atom": -5.240838066272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.42018729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.477000Z",
"spacegroup": 14
},
{
"id": "mp-698272",
"created_at": "2022-09-04T14:47:22.602220Z",
"structure_string": "Mo12 H32 C16 S4 N8 Cl24 O28\n1.0\n15.309369 0.000000 0.000000\n0.000000 11.035370 0.000000\n0.000000 0.079416 12.610820\nMo H C S N Cl O\n12 32 16 4 8 24 28\ndirect\n0.310691 0.649129 0.572105 Mo\n0.810691 0.350871 0.927895 Mo\n0.689309 0.350871 0.427895 Mo\n0.189309 0.649129 0.072105 Mo\n0.107729 0.758311 0.571086 Mo\n0.607729 0.241689 0.928914 Mo\n0.892271 0.241689 0.428914 Mo\n0.392271 0.758311 0.071086 Mo\n0.281669 0.947849 0.551078 Mo\n0.781669 0.052151 0.948922 Mo\n0.718331 0.052151 0.448922 Mo\n0.218331 0.947849 0.051078 Mo\n0.244055 0.210692 0.753865 H\n0.744055 0.789308 0.746135 H\n0.755945 0.789308 0.246135 H\n0.255945 0.210692 0.253865 H\n0.236839 0.223872 0.892156 H\n0.736839 0.776128 0.607844 H\n0.763161 0.776128 0.107844 H\n0.263161 0.223872 0.392156 H\n0.036608 0.393853 0.878197 H\n0.536608 0.606147 0.621803 H\n0.963392 0.606147 0.121803 H\n0.463392 0.393853 0.378197 H\n0.125198 0.361664 0.961766 H\n0.625198 0.638336 0.538234 H\n0.874802 0.638336 0.038234 H\n0.374802 0.361664 0.461766 H\n0.140765 0.451655 0.392025 H\n0.640765 0.548345 0.107975 H\n0.859235 0.548345 0.607975 H\n0.359235 0.451655 0.892025 H\n0.077850 0.031168 0.351256 H\n0.577850 0.968832 0.148744 H\n0.922150 0.968832 0.648744 H\n0.422150 0.031168 0.851256 H\n0.480512 0.806694 0.366873 H\n0.980512 0.193306 0.133127 H\n0.519488 0.193306 0.633127 H\n0.019488 0.806694 0.866873 H\n0.093064 0.194129 0.660171 H\n0.593064 0.805871 0.839829 H\n0.906936 0.805871 0.339829 H\n0.406936 0.194129 0.160171 H\n0.160876 0.526135 0.445065 C\n0.660876 0.473865 0.054935 C\n0.839124 0.473865 0.554935 C\n0.339124 0.526135 0.945065 C\n0.113018 0.976673 0.411346 C\n0.613018 0.023327 0.088654 C\n0.886982 0.023327 0.588654 C\n0.386982 0.976673 0.911346 C\n0.425165 0.806323 0.422746 C\n0.925165 0.193677 0.077254 C\n0.574835 0.193677 0.577254 C\n0.074835 0.806323 0.922746 C\n0.135879 0.300458 0.808361 C\n0.635879 0.699542 0.691639 C\n0.864121 0.699542 0.191639 C\n0.364121 0.300458 0.308361 C\n0.084279 0.313156 0.683813 S\n0.584279 0.686844 0.816187 S\n0.915721 0.686844 0.316187 S\n0.415721 0.313156 0.183813 S\n0.210578 0.240922 0.819077 N\n0.710578 0.759078 0.680923 N\n0.789422 0.759078 0.180923 N\n0.289422 0.240922 0.319077 N\n0.097106 0.355990 0.888458 N\n0.597106 0.644010 0.611542 N\n0.902894 0.644010 0.111542 N\n0.402894 0.355990 0.388458 N\n0.152512 0.945107 0.678026 Cl\n0.652512 0.054893 0.821974 Cl\n0.847488 0.054893 0.321974 Cl\n0.347488 0.945107 0.178026 Cl\n0.371502 0.818027 0.683518 Cl\n0.871502 0.181973 0.816482 Cl\n0.628498 0.181973 0.316482 Cl\n0.128498 0.818027 0.183518 Cl\n0.190743 0.617999 0.703259 Cl\n0.690743 0.382001 0.796741 Cl\n0.809257 0.382001 0.296741 Cl\n0.309257 0.617999 0.203259 Cl\n0.402792 0.494991 0.645060 Cl\n0.902792 0.505009 0.854940 Cl\n0.597208 0.505009 0.354940 Cl\n0.097208 0.494991 0.145060 Cl\n0.964579 0.734730 0.650046 Cl\n0.464579 0.265270 0.849954 Cl\n0.035421 0.265270 0.349954 Cl\n0.535421 0.734730 0.150046 Cl\n0.329106 0.151585 0.604053 Cl\n0.829106 0.848415 0.895947 Cl\n0.670894 0.848415 0.395947 Cl\n0.170894 0.151585 0.104053 Cl\n0.235567 0.775078 0.516136 O\n0.735567 0.224922 0.983864 O\n0.764433 0.224922 0.483864 O\n0.264433 0.775078 0.016136 O\n0.241591 0.525449 0.473519 O\n0.741591 0.474551 0.026481 O\n0.758409 0.474551 0.526481 O\n0.258409 0.525449 0.973519 O\n0.101589 0.600231 0.470670 O\n0.601589 0.399769 0.029330 O\n0.898411 0.399769 0.529330 O\n0.398411 0.600231 0.970670 O\n0.072125 0.885325 0.448988 O\n0.572125 0.114675 0.051012 O\n0.927875 0.114675 0.551012 O\n0.427875 0.885325 0.948988 O\n0.189048 0.015279 0.435445 O\n0.689048 0.984721 0.064555 O\n0.810952 0.984721 0.564555 O\n0.310952 0.015279 0.935445 O\n0.389621 0.906766 0.444079 O\n0.889621 0.093234 0.055921 O\n0.610379 0.093234 0.555921 O\n0.110379 0.906766 0.944079 O\n0.404392 0.700329 0.459106 O\n0.904392 0.299671 0.040894 O\n0.595608 0.299671 0.540894 O\n0.095608 0.700329 0.959106 O\n",
"nsites": 124,
"nelements": 7,
"elements": [
"Mo",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mo-N-O-S",
"density": 2.271859026623043,
"density_atomic": 0.05820149875534736,
"volume": 2130.5293274532264,
"volume_molar": 10.347054438089888,
"formula_full": "Mo12 H32 C16 S4 N8 Cl24 O28",
"formula_reduced": "Mo3H8C4SN2Cl6O7",
"formula_anonymous": "AB2C3D4E6F7G8",
"energy": -780.22228888,
"energy_per_atom": -6.2921152329032255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -702.92628888,
"band_gap": 3.2427,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0011682,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.206000Z",
"spacegroup": 14
},
{
"id": "mp-1218668",
"created_at": "2022-09-04T14:41:24.655153Z",
"structure_string": "Sr6 Ca1 Y2 Ti1 Cu6 Hg2 O20\n1.0\n3.770482 0.000000 0.000000\n0.000000 11.629246 0.000000\n0.000000 0.000000 12.131666\nSr Ca Y Ti Cu Hg O\n6 1 2 1 6 2 20\ndirect\n0.500000 0.000000 0.774672 Sr\n0.500000 0.337556 0.795305 Sr\n0.500000 0.662444 0.795305 Sr\n0.500000 0.000000 0.225328 Sr\n0.500000 0.337556 0.204695 Sr\n0.500000 0.662444 0.204695 Sr\n0.500000 0.000000 0.500000 Ca\n0.500000 0.332072 0.500000 Y\n0.500000 0.667928 0.500000 Y\n0.000000 0.500000 0.000000 Ti\n0.000000 0.833477 0.633526 Cu\n0.000000 0.166523 0.633526 Cu\n0.000000 0.500000 0.635660 Cu\n0.000000 0.833477 0.366474 Cu\n0.000000 0.166523 0.366474 Cu\n0.000000 0.500000 0.364340 Cu\n0.000000 0.830976 0.000000 Hg\n0.000000 0.169024 0.000000 Hg\n0.000000 0.000000 0.631204 O\n0.000000 0.333738 0.622940 O\n0.000000 0.666262 0.622940 O\n0.500000 0.827874 0.624154 O\n0.500000 0.172126 0.624154 O\n0.500000 0.500000 0.620923 O\n0.000000 0.000000 0.368796 O\n0.000000 0.333738 0.377060 O\n0.000000 0.666262 0.377060 O\n0.500000 0.827874 0.375846 O\n0.500000 0.172126 0.375846 O\n0.500000 0.500000 0.379077 O\n0.000000 0.835465 0.832803 O\n0.000000 0.164535 0.832803 O\n0.000000 0.500000 0.844771 O\n0.000000 0.835465 0.167197 O\n0.000000 0.164535 0.167197 O\n0.000000 0.500000 0.155229 O\n0.500000 0.386503 0.000000 O\n0.500000 0.613497 0.000000 O\n",
"nsites": 38,
"nelements": 7,
"elements": [
"Sr",
"Ca",
"Y",
"Ti",
"Cu",
"Hg",
"O"
],
"chemical_system": "Ca-Cu-Hg-O-Sr-Ti-Y",
"density": 5.912103300903352,
"density_atomic": 0.07143560417097551,
"volume": 531.9476252913041,
"volume_molar": 8.430167043294656,
"formula_full": "Sr6 Ca1 Y2 Ti1 Cu6 Hg2 O20",
"formula_reduced": "Sr6CaY2TiCu6(HgO10)2",
"formula_anonymous": "ABC2D2E6F6G20",
"energy": -245.39304463,
"energy_per_atom": -6.457711700789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.65304463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.250000Z",
"spacegroup": 47
},
{
"id": "mp-1195904",
"created_at": "2022-09-04T14:44:55.551989Z",
"structure_string": "Al2 Zn2 B10 H42 C12 N10 O20\n1.0\n3.840842 8.430611 0.000000\n-3.840842 8.430611 0.000000\n0.000000 6.310486 13.752245\nAl Zn B H C N O\n2 2 10 42 12 10 20\ndirect\n0.584728 0.619711 0.038337 Al\n0.619711 0.584728 0.538337 Al\n0.851373 0.938674 0.726127 Zn\n0.938674 0.851373 0.226127 Zn\n0.448957 0.525518 0.927935 B\n0.525518 0.448957 0.427935 B\n0.492022 0.507685 0.761689 B\n0.507685 0.492022 0.261689 B\n0.313689 0.386085 0.900095 B\n0.386085 0.313689 0.400095 B\n0.030219 0.369563 0.974109 B\n0.369563 0.030219 0.474109 B\n0.365030 0.063549 0.975335 B\n0.063549 0.365030 0.475335 B\n0.019097 0.915889 0.933905 H\n0.915889 0.019097 0.433905 H\n0.803435 0.139066 0.893455 H\n0.139066 0.803435 0.393455 H\n0.083139 0.122716 0.785472 H\n0.122716 0.083139 0.285472 H\n0.198815 0.887041 0.767850 H\n0.887041 0.198815 0.267850 H\n0.402006 0.081755 0.772474 H\n0.081755 0.402006 0.272474 H\n0.373184 0.160758 0.648403 H\n0.160758 0.373184 0.148403 H\n0.690242 0.857865 0.606968 H\n0.857865 0.690242 0.106968 H\n0.541183 0.800052 0.700529 H\n0.800052 0.541183 0.200529 H\n0.905180 0.497911 0.686349 H\n0.497911 0.905180 0.186349 H\n0.027331 0.470126 0.766038 H\n0.470126 0.027331 0.266038 H\n0.202478 0.484554 0.594686 H\n0.484554 0.202478 0.094686 H\n0.987883 0.705961 0.557871 H\n0.705961 0.987883 0.057871 H\n0.728511 0.946623 0.906802 H\n0.946623 0.728511 0.406802 H\n0.958141 0.743310 0.892361 H\n0.743310 0.958141 0.392361 H\n0.050060 0.098872 0.631966 H\n0.098872 0.050060 0.131966 H\n0.843779 0.250497 0.696502 H\n0.250497 0.843779 0.196502 H\n0.510676 0.266202 0.710559 H\n0.266202 0.510676 0.210559 H\n0.610435 0.204578 0.602700 H\n0.204578 0.610435 0.102700 H\n0.151243 0.797037 0.579841 H\n0.797037 0.151243 0.079841 H\n0.209219 0.641639 0.682710 H\n0.641639 0.209219 0.182710 H\n0.711311 0.711266 0.813768 H\n0.711266 0.711311 0.313768 H\n0.933263 0.995681 0.875871 C\n0.995681 0.933263 0.375871 C\n0.056265 0.027058 0.779951 C\n0.027058 0.056265 0.279951 C\n0.479608 0.073819 0.696682 C\n0.073819 0.479608 0.196682 C\n0.617597 0.863408 0.683578 C\n0.863408 0.617597 0.183578 C\n0.943735 0.569326 0.707133 C\n0.569326 0.943735 0.207133 C\n0.065877 0.618237 0.618982 C\n0.618237 0.065877 0.118982 C\n0.867965 0.892440 0.868330 N\n0.892440 0.867965 0.368330 N\n0.958697 0.105727 0.698488 N\n0.105727 0.958697 0.198488 N\n0.590297 0.150279 0.675710 N\n0.150279 0.590297 0.175710 N\n0.101419 0.733468 0.641806 N\n0.733468 0.101419 0.141806 N\n0.767406 0.747293 0.743868 N\n0.747293 0.767406 0.243868 N\n0.476729 0.573364 0.990727 O\n0.573364 0.476729 0.490727 O\n0.533721 0.542321 0.828232 O\n0.542321 0.533721 0.328232 O\n0.569597 0.531843 0.666238 O\n0.531843 0.569597 0.166238 O\n0.335453 0.462754 0.959784 O\n0.462754 0.335453 0.459784 O\n0.376362 0.445756 0.794127 O\n0.445756 0.376362 0.294127 O\n0.105982 0.470221 0.917751 O\n0.470221 0.105982 0.417751 O\n0.436048 0.170149 0.924956 O\n0.170149 0.436048 0.424956 O\n0.837102 0.458032 0.003143 O\n0.458032 0.837102 0.503143 O\n0.160317 0.164190 0.001928 O\n0.164190 0.160317 0.501928 O\n0.487934 0.867088 0.999939 O\n0.867088 0.487934 0.499939 O\n",
"nsites": 98,
"nelements": 7,
"elements": [
"Al",
"Zn",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-B-C-H-N-O-Zn",
"density": 1.7515165392921934,
"density_atomic": 0.11003655530666784,
"volume": 890.613121492922,
"volume_molar": 5.4728546738095485,
"formula_full": "Al2 Zn2 B10 H42 C12 N10 O20",
"formula_reduced": "AlZnB5H21C6(NO2)5",
"formula_anonymous": "ABC5D5E6F10G21",
"energy": -626.14312936,
"energy_per_atom": -6.389215605714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -608.79312936,
"band_gap": 4.6496,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.727000Z",
"spacegroup": 9
},
{
"id": "mp-1202543",
"created_at": "2022-09-04T14:44:23.234261Z",
"structure_string": "Na4 H48 Ru4 C16 S8 Cl16 O8\n1.0\n8.198531 0.000000 0.000000\n0.000000 12.083532 0.000000\n0.000000 2.066894 13.829212\nNa H Ru C S Cl O\n4 48 4 16 8 16 8\ndirect\n0.002715 0.643505 0.515042 Na\n0.502715 0.356495 0.984958 Na\n0.997285 0.356495 0.484958 Na\n0.497285 0.643505 0.015042 Na\n0.228691 0.692585 0.256841 H\n0.728691 0.307415 0.243159 H\n0.771309 0.307415 0.743159 H\n0.271309 0.692585 0.756841 H\n0.446803 0.685936 0.273986 H\n0.946803 0.314064 0.226014 H\n0.553197 0.314064 0.726014 H\n0.053197 0.685936 0.773986 H\n0.319027 0.737772 0.362737 H\n0.819027 0.262228 0.137263 H\n0.680973 0.262228 0.637263 H\n0.180973 0.737772 0.862737 H\n0.250641 0.488766 0.220620 H\n0.750641 0.511234 0.279380 H\n0.749359 0.511234 0.779380 H\n0.249359 0.488766 0.720620 H\n0.307771 0.371190 0.309626 H\n0.807771 0.628810 0.190374 H\n0.692229 0.628810 0.690374 H\n0.192229 0.371190 0.809626 H\n0.461275 0.466997 0.254806 H\n0.961275 0.533003 0.245194 H\n0.538725 0.533003 0.745194 H\n0.038725 0.466997 0.754806 H\n0.813133 0.847235 0.786362 H\n0.313133 0.152765 0.713638 H\n0.186867 0.152765 0.213638 H\n0.686867 0.847235 0.286362 H\n0.823494 0.994208 0.737653 H\n0.323494 0.005792 0.762347 H\n0.176506 0.005792 0.262347 H\n0.676506 0.994208 0.237653 H\n0.007398 0.913304 0.752425 H\n0.507398 0.086696 0.747575 H\n0.992602 0.086696 0.247575 H\n0.492602 0.913304 0.252425 H\n0.581999 0.835975 0.665102 H\n0.081999 0.164025 0.834898 H\n0.418001 0.164025 0.334898 H\n0.918001 0.835975 0.165102 H\n0.608312 0.851063 0.535834 H\n0.108312 0.148937 0.964166 H\n0.391688 0.148937 0.464166 H\n0.891688 0.851063 0.035834 H\n0.604029 0.973328 0.594546 H\n0.104029 0.026672 0.905454 H\n0.395971 0.026672 0.405454 H\n0.895971 0.973328 0.094546 H\n0.500000 0.500000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.327797 0.679176 0.310109 C\n0.827797 0.320824 0.189891 C\n0.672203 0.320824 0.689891 C\n0.172203 0.679176 0.810109 C\n0.334645 0.458346 0.279841 C\n0.834645 0.541654 0.220159 C\n0.665355 0.541654 0.720159 C\n0.165355 0.458346 0.779841 C\n0.876704 0.911491 0.736180 C\n0.376704 0.088509 0.763820 C\n0.123296 0.088509 0.263820 C\n0.623296 0.911491 0.236180 C\n0.639693 0.885204 0.601882 C\n0.139693 0.114796 0.898118 C\n0.360307 0.114796 0.398118 C\n0.860307 0.885204 0.101882 C\n0.306527 0.540477 0.374946 S\n0.806527 0.459523 0.125054 S\n0.693473 0.459523 0.625054 S\n0.193473 0.540477 0.874946 S\n0.857084 0.875280 0.616662 S\n0.357084 0.124720 0.883338 S\n0.142916 0.124720 0.383338 S\n0.642916 0.875280 0.116662 S\n0.678386 0.643147 0.427721 Cl\n0.178386 0.356853 0.072279 Cl\n0.321614 0.356853 0.572279 Cl\n0.821614 0.643147 0.927721 Cl\n0.645946 0.364172 0.426877 Cl\n0.145946 0.635828 0.073123 Cl\n0.354054 0.635828 0.573123 Cl\n0.854054 0.364172 0.926877 Cl\n0.235836 0.929570 0.584723 Cl\n0.735836 0.070430 0.915277 Cl\n0.764164 0.070430 0.415277 Cl\n0.264164 0.929570 0.084723 Cl\n0.981758 0.144356 0.599638 Cl\n0.481758 0.855644 0.900362 Cl\n0.018242 0.855644 0.400362 Cl\n0.518242 0.144356 0.099638 Cl\n0.130148 0.528251 0.405203 O\n0.630148 0.471749 0.094797 O\n0.869852 0.471749 0.594797 O\n0.369852 0.528251 0.905203 O\n0.900447 0.754181 0.624695 O\n0.400447 0.245819 0.875305 O\n0.099553 0.245819 0.375305 O\n0.599553 0.754181 0.124695 O\n",
"nsites": 104,
"nelements": 7,
"elements": [
"Na",
"H",
"Ru",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Na-O-Ru-S",
"density": 2.046618195710794,
"density_atomic": 0.07591121896266545,
"volume": 1370.0214727305213,
"volume_molar": 7.9331366855824035,
"formula_full": "Na4 H48 Ru4 C16 S8 Cl16 O8",
"formula_reduced": "NaH12RuC4S2(Cl2O)2",
"formula_anonymous": "ABC2D2E4F4G12",
"energy": -518.14057152,
"energy_per_atom": -4.98212088,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.82057152,
"band_gap": 0.0689999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.07e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.520000Z",
"spacegroup": 14
}
]
}