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=41",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=39",
"results": [
{
"id": "mp-1177395",
"created_at": "2022-09-04T14:47:45.404159Z",
"structure_string": "Li4 Mn3 Co1 Cu2 P6 O24\n1.0\n8.262549 0.009954 -0.262653\n4.089212 -7.999962 -0.109118\n4.299855 -2.652560 -7.273274\nLi Mn Co Cu P O\n4 3 1 2 6 24\ndirect\n0.252048 0.866723 0.647329 Li\n0.734191 0.152989 0.344084 Li\n0.701594 0.793062 0.157016 Li\n0.751677 0.342730 0.760502 Li\n0.064745 0.645445 0.644494 Mn\n0.440893 0.843294 0.860277 Mn\n0.955774 0.343807 0.348043 Mn\n0.544756 0.158016 0.143253 Co\n0.999730 0.016156 0.000061 Cu\n0.500347 0.489776 0.505215 Cu\n0.254845 0.250562 0.554160 P\n0.227394 0.951972 0.246617 P\n0.274861 0.541681 0.931522 P\n0.743614 0.460828 0.049376 P\n0.779617 0.033459 0.751359 P\n0.733863 0.754590 0.459106 P\n0.045806 0.100163 0.302537 O\n0.089827 0.499351 0.096736 O\n0.061872 0.326057 0.520799 O\n0.224739 0.080349 0.740547 O\n0.435101 0.191126 0.395469 O\n0.285965 0.394228 0.578628 O\n0.217550 0.931126 0.085807 O\n0.239634 0.766886 0.409227 O\n0.565068 0.612703 0.020392 O\n0.279292 0.584724 0.732320 O\n0.756286 0.277173 0.059040 O\n0.602164 0.974051 0.812239 O\n0.423665 0.984384 0.185930 O\n0.257934 0.729285 0.918314 O\n0.729666 0.424581 0.249533 O\n0.462788 0.394438 0.944176 O\n0.752429 0.224314 0.600821 O\n0.778949 0.058673 0.917544 O\n0.709869 0.609875 0.425752 O\n0.539420 0.827727 0.598493 O\n0.778761 0.909828 0.263511 O\n0.897150 0.675013 0.533346 O\n0.933935 0.505455 0.891892 O\n0.972183 0.896403 0.691534 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Co",
"Cu",
"P",
"O"
],
"chemical_system": "Co-Cu-Li-Mn-O-P",
"density": 3.3332937360436894,
"density_atomic": 0.0846600478262831,
"volume": 472.4778809725857,
"volume_molar": 7.113320763008592,
"formula_full": "Li4 Mn3 Co1 Cu2 P6 O24",
"formula_reduced": "Li4Mn3CoCu2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -294.19132202,
"energy_per_atom": -7.354783050499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.06132202,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.852309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.660000Z",
"spacegroup": 1
},
{
"id": "mp-556589",
"created_at": "2022-09-04T14:48:10.717336Z",
"structure_string": "Ga2 H40 C4 S4 N2 O28\n1.0\n10.973958 0.000000 0.000000\n0.000000 6.314771 0.000000\n0.000000 2.689468 11.130360\nGa H C S N O\n2 40 4 4 2 28\ndirect\n0.495673 0.256244 0.256231 Ga\n0.995673 0.743756 0.743769 Ga\n0.991355 0.483283 0.296625 H\n0.644126 0.012925 0.162075 H\n0.844438 0.505661 0.657022 H\n0.312822 0.399430 0.110137 H\n0.178702 0.890694 0.604282 H\n0.043194 0.054431 0.303356 H\n0.006608 0.047054 0.868492 H\n0.903350 0.900679 0.330790 H\n0.640704 0.444343 0.069033 H\n0.812822 0.600570 0.889863 H\n0.467399 0.899324 0.431664 H\n0.491355 0.516717 0.703375 H\n0.686026 0.380400 0.362722 H\n0.996681 0.533142 0.135368 H\n0.144126 0.987075 0.837925 H\n0.967399 0.100676 0.568336 H\n0.481387 0.561309 0.377739 H\n0.403350 0.099321 0.669210 H\n0.543194 0.945569 0.696644 H\n0.347590 0.063541 0.435774 H\n0.044728 0.780085 0.391908 H\n0.487964 0.076967 0.867321 H\n0.496681 0.466858 0.864632 H\n0.615687 0.195461 0.809994 H\n0.344438 0.494339 0.342978 H\n0.865959 0.615943 0.208177 H\n0.806317 0.869141 0.853036 H\n0.306317 0.130859 0.146964 H\n0.025265 0.387028 0.926123 H\n0.115687 0.804539 0.190006 H\n0.987964 0.923033 0.132679 H\n0.525265 0.612972 0.073877 H\n0.186026 0.619600 0.637278 H\n0.365959 0.384057 0.791823 H\n0.847590 0.936459 0.564226 H\n0.981387 0.438691 0.622261 H\n0.678702 0.109306 0.395718 H\n0.544728 0.219915 0.608092 H\n0.506608 0.952946 0.131508 H\n0.140704 0.555657 0.930967 H\n0.501558 0.106987 0.683852 C\n0.464768 0.405859 0.788045 C\n0.964768 0.594141 0.211955 C\n0.001558 0.893013 0.316148 C\n0.677915 0.666265 0.497323 S\n0.310269 0.842033 0.007156 S\n0.177915 0.333735 0.502677 S\n0.810269 0.157967 0.992844 S\n0.522445 0.189736 0.793824 N\n0.022445 0.810264 0.206176 N\n0.041357 0.326177 0.517053 O\n0.707974 0.522057 0.615965 O\n0.836241 0.735335 0.827897 O\n0.422941 0.036562 0.391420 O\n0.447766 0.844365 0.017451 O\n0.233999 0.413168 0.602218 O\n0.722993 0.893365 0.493101 O\n0.067091 0.526106 0.886492 O\n0.767537 0.384017 0.990639 O\n0.776824 0.007172 0.107895 O\n0.655670 0.246968 0.334874 O\n0.733999 0.586832 0.397782 O\n0.567091 0.473894 0.113508 O\n0.541357 0.673823 0.482947 O\n0.556272 0.010574 0.190093 O\n0.947766 0.155635 0.982549 O\n0.757077 0.086890 0.888235 O\n0.257077 0.913110 0.111765 O\n0.922941 0.963438 0.608580 O\n0.207974 0.477943 0.384035 O\n0.222993 0.106635 0.506899 O\n0.933727 0.495884 0.683404 O\n0.267537 0.615983 0.009361 O\n0.276824 0.992828 0.892105 O\n0.336241 0.264665 0.172103 O\n0.056272 0.989426 0.809907 O\n0.155670 0.753032 0.665126 O\n0.433727 0.504116 0.316596 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ga",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-S",
"density": 1.7913283403442644,
"density_atomic": 0.10371937140969684,
"volume": 771.3120404865924,
"volume_molar": 5.806187097116349,
"formula_full": "Ga2 H40 C4 S4 N2 O28",
"formula_reduced": "GaH20C2S2NO14",
"formula_anonymous": "ABC2D2E14F20",
"energy": -447.73750038,
"energy_per_atom": -5.5967187547499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.77950038,
"band_gap": 4.6644,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00013,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.708000Z",
"spacegroup": 4
},
{
"id": "mp-1195326",
"created_at": "2022-09-04T14:48:01.589324Z",
"structure_string": "H12 C4 S4 N4 O4 F8\n1.0\n4.001720 6.160161 0.000000\n-4.001720 6.160161 0.000000\n0.000000 1.207974 11.342423\nH C S N O F\n12 4 4 4 4 8\ndirect\n0.666066 0.487808 0.836395 H\n0.512192 0.333934 0.663605 H\n0.333934 0.512192 0.163605 H\n0.487808 0.666066 0.336395 H\n0.552869 0.677751 0.938836 H\n0.322249 0.447131 0.561164 H\n0.447131 0.322249 0.061164 H\n0.677751 0.552869 0.438836 H\n0.562864 0.744325 0.784024 H\n0.255675 0.437136 0.715976 H\n0.437136 0.255675 0.215976 H\n0.744325 0.562864 0.284024 H\n0.642923 0.639613 0.855449 C\n0.360387 0.357077 0.644551 C\n0.357077 0.360387 0.144551 C\n0.639613 0.642923 0.355449 C\n0.884816 0.795293 0.911981 S\n0.204707 0.115184 0.588019 S\n0.115184 0.204707 0.088019 S\n0.795293 0.884816 0.411981 S\n0.841214 0.639625 0.862816 N\n0.360375 0.158786 0.637184 N\n0.158786 0.360375 0.137184 N\n0.639625 0.841214 0.362816 N\n0.084850 0.776469 0.916330 O\n0.223531 0.915150 0.583670 O\n0.915150 0.223531 0.083670 O\n0.776469 0.084850 0.416330 O\n0.777028 0.852665 0.040578 F\n0.147335 0.222972 0.459422 F\n0.222972 0.147335 0.959422 F\n0.852665 0.777028 0.540578 F\n0.758785 0.015819 0.855103 F\n0.984181 0.241215 0.644897 F\n0.241215 0.984181 0.144897 F\n0.015819 0.758785 0.355103 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-S",
"density": 1.3671588293654504,
"density_atomic": 0.06437658053666113,
"volume": 559.2095712430507,
"volume_molar": 9.3545520899025,
"formula_full": "H12 C4 S4 N4 O4 F8",
"formula_reduced": "H3CSNOF2",
"formula_anonymous": "ABCDE2F3",
"energy": -192.50617502,
"energy_per_atom": -5.347393750555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.61817502,
"band_gap": 4.8222,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.327000Z",
"spacegroup": 15
},
{
"id": "mp-24710",
"created_at": "2022-09-04T14:48:15.306711Z",
"structure_string": "V4 B4 P8 H20 N4 O36\n1.0\n8.438198 0.000000 0.000000\n0.000000 9.540866 0.000000\n0.000000 2.276153 9.532573\nV B P H N O\n4 4 8 20 4 36\ndirect\n0.346090 0.790031 0.936751 V\n0.846090 0.209969 0.563249 V\n0.653910 0.209969 0.063249 V\n0.153910 0.790031 0.436751 V\n0.938207 0.665758 0.691804 B\n0.061793 0.334242 0.308196 B\n0.561793 0.665758 0.191804 B\n0.438207 0.334242 0.808196 B\n0.255104 0.579192 0.723180 P\n0.755104 0.420808 0.776820 P\n0.744896 0.420808 0.276820 P\n0.244896 0.579192 0.223180 P\n0.059764 0.923078 0.707234 P\n0.559764 0.076922 0.792766 P\n0.440236 0.923078 0.207234 P\n0.940236 0.076922 0.292766 P\n0.131079 0.279732 0.898927 H\n0.631079 0.720268 0.601073 H\n0.868921 0.720268 0.101073 H\n0.368921 0.279732 0.398927 H\n0.956194 0.856651 0.153435 H\n0.456194 0.143349 0.346565 H\n0.043806 0.143349 0.846565 H\n0.543806 0.856651 0.653435 H\n0.997574 0.829592 0.990876 H\n0.497574 0.170408 0.509124 H\n0.002426 0.170408 0.009124 H\n0.416869 0.392924 0.000103 H\n0.816744 0.891065 0.026421 H\n0.316744 0.108935 0.473579 H\n0.183256 0.108935 0.973579 H\n0.683256 0.891065 0.526421 H\n0.583131 0.607076 0.999897 H\n0.916869 0.607076 0.499897 H\n0.083131 0.392924 0.500103 H\n0.502426 0.829592 0.490876 H\n0.590097 0.824098 0.566706 N\n0.909903 0.824098 0.066706 N\n0.409903 0.175902 0.433294 N\n0.090097 0.175902 0.933294 N\n0.920592 0.809085 0.720739 O\n0.778124 0.363494 0.935226 O\n0.721876 0.363494 0.435226 O\n0.221876 0.636506 0.064774 O\n0.952421 0.688818 0.535850 O\n0.452421 0.311182 0.964150 O\n0.047579 0.311182 0.464150 O\n0.547579 0.688818 0.035850 O\n0.482055 0.928878 0.802287 O\n0.982055 0.071122 0.697713 O\n0.517945 0.071122 0.197713 O\n0.017945 0.928878 0.302287 O\n0.579408 0.809085 0.220739 O\n0.079408 0.190915 0.279261 O\n0.420592 0.190915 0.779261 O\n0.278124 0.636506 0.564774 O\n0.423633 0.586170 0.264881 O\n0.923633 0.413830 0.235119 O\n0.576367 0.413830 0.735119 O\n0.076367 0.586170 0.764881 O\n0.210204 0.412179 0.261972 O\n0.710204 0.587821 0.238028 O\n0.349599 0.887908 0.348476 O\n0.289796 0.412179 0.761972 O\n0.135645 0.652978 0.309054 O\n0.364355 0.652978 0.809054 O\n0.864355 0.347022 0.690946 O\n0.635645 0.347022 0.190946 O\n0.336482 0.917147 0.079346 O\n0.836482 0.082853 0.420654 O\n0.663518 0.082853 0.920654 O\n0.163518 0.917147 0.579346 O\n0.150401 0.887908 0.848476 O\n0.650401 0.112092 0.651524 O\n0.849599 0.112092 0.151524 O\n0.789796 0.587821 0.738028 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"V",
"B",
"P",
"H",
"N",
"O"
],
"chemical_system": "B-H-N-O-P-V",
"density": 2.481711383610995,
"density_atomic": 0.09902980969208154,
"volume": 767.4456836412257,
"volume_molar": 6.0811393849235404,
"formula_full": "V4 B4 P8 H20 N4 O36",
"formula_reduced": "VBP2H5NO9",
"formula_anonymous": "ABCD2E5F9",
"energy": -543.1214596699999,
"energy_per_atom": -7.146334995657893,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.14545967,
"band_gap": 1.7666000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0012399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.299000Z",
"spacegroup": 14
},
{
"id": "mp-772499",
"created_at": "2022-09-04T14:48:15.509727Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.848434 0.000000 0.000000\n-0.064804 8.829579 0.000000\n-0.004879 -0.192739 10.209580\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.256006 0.083901 0.122827 Na\n0.999759 0.255227 0.374985 Na\n0.000295 0.256449 0.874156 Na\n0.500323 0.255747 0.873819 Na\n0.503168 0.744195 0.123984 Na\n0.996764 0.743710 0.123948 Na\n0.501523 0.743178 0.624766 Na\n0.999198 0.743375 0.623986 Na\n0.254644 0.087792 0.621868 Li\n0.472216 0.272480 0.387088 Li\n0.740754 0.913691 0.374343 Li\n0.749728 0.908545 0.872725 Li\n0.748015 0.360398 0.113054 Mn\n0.746529 0.357107 0.608348 Mn\n0.249516 0.643526 0.387022 Mn\n0.250668 0.640402 0.888225 Mn\n0.254129 0.408626 0.147957 P\n0.248902 0.403662 0.643536 P\n0.745366 0.593254 0.352890 P\n0.750572 0.594394 0.851915 P\n0.749326 0.050974 0.136417 C\n0.749833 0.049821 0.635377 C\n0.259610 0.955338 0.373463 C\n0.250380 0.941159 0.860262 C\n0.276325 0.099152 0.353043 O\n0.248494 0.085682 0.839836 O\n0.749243 0.087184 0.012843 O\n0.751737 0.087863 0.512548 O\n0.746978 0.156375 0.227620 O\n0.745646 0.155216 0.727252 O\n0.067525 0.316059 0.110235 O\n0.432230 0.317165 0.097409 O\n0.065045 0.308402 0.604357 O\n0.426738 0.306166 0.597298 O\n0.267517 0.424029 0.301207 O\n0.732052 0.430565 0.410200 O\n0.254591 0.425116 0.795869 O\n0.751624 0.435183 0.914247 O\n0.249012 0.570899 0.091460 O\n0.747913 0.574921 0.200635 O\n0.250346 0.563725 0.583587 O\n0.749075 0.570505 0.699849 O\n0.569207 0.694483 0.394043 O\n0.931869 0.681913 0.397166 O\n0.570295 0.690745 0.893130 O\n0.932152 0.691696 0.892276 O\n0.249875 0.859742 0.273932 O\n0.251608 0.847070 0.761273 O\n0.251374 0.904542 0.492064 O\n0.251279 0.887518 0.978444 O\n0.751461 0.910993 0.171406 O\n0.751564 0.910136 0.669808 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.827870334073152,
"density_atomic": 0.08422949478469952,
"volume": 617.3609390976179,
"volume_molar": 7.149681682637774,
"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -375.49070444,
"energy_per_atom": -7.220975085384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.58270444,
"band_gap": 3.4518,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0044292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.374000Z",
"spacegroup": 1
},
{
"id": "mp-1197566",
"created_at": "2022-09-04T14:48:15.446476Z",
"structure_string": "Na4 Co4 P4 H40 C4 O40\n1.0\n-8.018258 0.000000 2.390287\n0.035188 0.000000 -9.960262\n0.000000 -11.890209 0.000000\nNa Co P H C O\n4 4 4 40 4 40\ndirect\n0.509061 0.541978 0.132105 Na\n0.490939 0.958022 0.632105 Na\n0.490939 0.458022 0.867895 Na\n0.509061 0.041978 0.367895 Na\n0.920315 0.807254 0.144150 Co\n0.079685 0.692746 0.644150 Co\n0.079685 0.192746 0.855850 Co\n0.920315 0.307254 0.355850 Co\n0.005764 0.841559 0.886252 P\n0.994236 0.658441 0.386252 P\n0.994236 0.158441 0.113748 P\n0.005764 0.341559 0.613748 P\n0.874379 0.533316 0.184145 H\n0.125621 0.966684 0.684145 H\n0.125621 0.466684 0.815855 H\n0.874379 0.033316 0.315855 H\n0.833411 0.533615 0.048238 H\n0.166589 0.966385 0.548238 H\n0.166589 0.466385 0.951762 H\n0.833411 0.033615 0.451762 H\n0.677219 0.733255 0.293910 H\n0.322781 0.766745 0.793910 H\n0.322781 0.266745 0.706090 H\n0.677219 0.233255 0.206090 H\n0.603829 0.828516 0.209013 H\n0.396171 0.671484 0.709013 H\n0.396171 0.171484 0.790987 H\n0.603829 0.328516 0.290987 H\n0.138714 0.443507 0.142652 H\n0.861286 0.056493 0.642652 H\n0.861286 0.556493 0.857348 H\n0.138714 0.943507 0.357348 H\n0.179886 0.606827 0.117519 H\n0.820114 0.893173 0.617519 H\n0.820114 0.393173 0.882481 H\n0.179886 0.106827 0.382481 H\n0.531010 0.265009 0.040798 H\n0.468990 0.234991 0.540798 H\n0.468990 0.734991 0.959202 H\n0.531010 0.765009 0.459202 H\n0.342248 0.267629 0.041282 H\n0.657752 0.232371 0.541282 H\n0.657752 0.732371 0.958718 H\n0.342248 0.767629 0.458718 H\n0.536384 0.503765 0.365684 H\n0.463616 0.996235 0.865684 H\n0.463616 0.496235 0.634316 H\n0.536384 0.003765 0.134316 H\n0.365511 0.386260 0.344903 H\n0.634489 0.113740 0.844903 H\n0.634489 0.613740 0.655097 H\n0.365511 0.886260 0.155097 H\n0.190165 0.836816 0.974604 C\n0.809835 0.663184 0.474604 C\n0.809835 0.163184 0.025396 C\n0.190165 0.336816 0.525396 C\n0.864082 0.819796 0.972980 O\n0.135918 0.680204 0.472980 O\n0.135918 0.180204 0.027020 O\n0.864082 0.319796 0.527020 O\n0.981630 0.717211 0.804111 O\n0.018370 0.782789 0.304111 O\n0.018370 0.282789 0.195889 O\n0.981630 0.217211 0.695889 O\n0.047093 0.981271 0.821999 O\n0.952907 0.518729 0.321999 O\n0.952907 0.018729 0.178001 O\n0.047093 0.481271 0.678001 O\n0.168304 0.823854 0.081086 O\n0.831696 0.676146 0.581086 O\n0.831696 0.176146 0.918914 O\n0.168304 0.323854 0.418914 O\n0.327329 0.840143 0.926757 O\n0.672671 0.659857 0.426757 O\n0.672671 0.159857 0.073243 O\n0.327329 0.340143 0.573243 O\n0.828664 0.578510 0.122327 O\n0.171336 0.921490 0.622327 O\n0.171336 0.421490 0.877673 O\n0.828664 0.078510 0.377673 O\n0.671448 0.760548 0.213864 O\n0.328552 0.739452 0.713864 O\n0.328552 0.239452 0.786136 O\n0.671448 0.260548 0.286136 O\n0.211094 0.522674 0.097453 O\n0.788906 0.977326 0.597453 O\n0.788906 0.477326 0.902547 O\n0.211094 0.022674 0.402547 O\n0.459898 0.328325 0.038445 O\n0.540102 0.171675 0.538445 O\n0.540102 0.671675 0.961555 O\n0.459898 0.828325 0.461555 O\n0.476817 0.431271 0.311519 O\n0.523183 0.068729 0.811519 O\n0.523183 0.568729 0.688481 O\n0.476817 0.931271 0.188481 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Na",
"Co",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Co-H-Na-O-P",
"density": 2.065476325376247,
"density_atomic": 0.10120187942267092,
"volume": 948.5989840075479,
"volume_molar": 5.950621465090044,
"formula_full": "Na4 Co4 P4 H40 C4 O40",
"formula_reduced": "NaCoPH10CO10",
"formula_anonymous": "ABCDE10F10",
"energy": -573.9123943000001,
"energy_per_atom": -5.978254107291668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -539.8803943,
"band_gap": 3.3235,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999656,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:39.837000Z",
"spacegroup": 14
},
{
"id": "mp-775936",
"created_at": "2022-09-04T14:46:57.766648Z",
"structure_string": "Na6 Li2 Cu2 P2 C2 O14\n1.0\n6.435693 0.000000 0.000000\n0.000000 5.159264 0.000000\n0.000000 0.076255 9.878658\nNa Li Cu P C O\n6 2 2 2 2 14\ndirect\n0.750000 0.228778 0.911234 Na\n0.016666 0.756529 0.759966 Na\n0.483334 0.756529 0.759966 Na\n0.516666 0.243471 0.240034 Na\n0.983334 0.243471 0.240034 Na\n0.250000 0.771222 0.088766 Na\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.250000 0.280013 0.665326 Cu\n0.750000 0.719987 0.334674 Cu\n0.750000 0.343641 0.592165 P\n0.250000 0.656359 0.407835 P\n0.250000 0.267902 0.953639 C\n0.750000 0.732098 0.046361 C\n0.750000 0.733580 0.913796 O\n0.250000 0.489549 0.889162 O\n0.250000 0.049474 0.889142 O\n0.944013 0.229244 0.669474 O\n0.555987 0.229244 0.669474 O\n0.250000 0.778294 0.553174 O\n0.750000 0.642177 0.592444 O\n0.250000 0.357823 0.407556 O\n0.750000 0.221706 0.446826 O\n0.055987 0.770756 0.330526 O\n0.444013 0.770756 0.330526 O\n0.750000 0.950526 0.110858 O\n0.750000 0.510451 0.110838 O\n0.250000 0.266420 0.086204 O\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Na",
"Li",
"Cu",
"P",
"C",
"O"
],
"chemical_system": "C-Cu-Li-Na-O-P",
"density": 2.9811911418428605,
"density_atomic": 0.08536444296455498,
"volume": 328.005420378906,
"volume_molar": 7.0546243270169455,
"formula_full": "Na6 Li2 Cu2 P2 C2 O14",
"formula_reduced": "Na3LiCuPCO7",
"formula_anonymous": "ABCDE3F7",
"energy": -177.83820315,
"energy_per_atom": -6.351364398214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.22020315,
"band_gap": 1.1911999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.327000Z",
"spacegroup": 11
},
{
"id": "mp-1204275",
"created_at": "2022-09-04T14:48:17.030873Z",
"structure_string": "H64 Pd4 C16 S16 N32 Cl8\n1.0\n8.431350 0.000000 0.000000\n0.000000 13.236051 0.000000\n0.000000 0.000000 15.441282\nH Pd C S N Cl\n64 4 16 16 32 8\ndirect\n0.513659 0.700685 0.781777 H\n0.486341 0.299315 0.281777 H\n0.013659 0.799315 0.281777 H\n0.986341 0.200685 0.781777 H\n0.592718 0.646369 0.688973 H\n0.407282 0.353631 0.188973 H\n0.092718 0.853631 0.188973 H\n0.907282 0.146369 0.688973 H\n0.113570 0.630702 0.728048 H\n0.886430 0.369298 0.228048 H\n0.613570 0.869298 0.228048 H\n0.386430 0.130702 0.728048 H\n0.235592 0.668770 0.814695 H\n0.764408 0.331230 0.314695 H\n0.735592 0.831230 0.314695 H\n0.264408 0.168770 0.814695 H\n0.679769 0.349389 0.644054 H\n0.320231 0.650611 0.144054 H\n0.179769 0.150611 0.144054 H\n0.820231 0.849389 0.644054 H\n0.694819 0.470441 0.602802 H\n0.305181 0.529559 0.102802 H\n0.194819 0.029559 0.102802 H\n0.805181 0.970441 0.602802 H\n0.414856 0.260065 0.484491 H\n0.585144 0.739935 0.984491 H\n0.914856 0.239935 0.984491 H\n0.085144 0.760065 0.484491 H\n0.528170 0.226374 0.575099 H\n0.471830 0.773626 0.075099 H\n0.028170 0.273626 0.075099 H\n0.971830 0.726374 0.575099 H\n0.352061 0.774770 0.380585 H\n0.647939 0.225230 0.880585 H\n0.852061 0.725230 0.880585 H\n0.147939 0.274770 0.380585 H\n0.375577 0.894500 0.336884 H\n0.624423 0.105500 0.836884 H\n0.875577 0.605500 0.836884 H\n0.124423 0.394500 0.336884 H\n0.439648 0.028804 0.432368 H\n0.560352 0.971196 0.932368 H\n0.939648 0.471196 0.932368 H\n0.060352 0.528804 0.432368 H\n0.535912 0.001189 0.529681 H\n0.464088 0.998811 0.029681 H\n0.035912 0.498811 0.029681 H\n0.964088 0.501189 0.529681 H\n0.454050 0.612249 0.311147 H\n0.545950 0.387751 0.811147 H\n0.954050 0.887751 0.811147 H\n0.045950 0.112249 0.311147 H\n0.542670 0.569335 0.215803 H\n0.457330 0.430665 0.715803 H\n0.042670 0.930665 0.715803 H\n0.957330 0.069335 0.215803 H\n0.818947 0.589194 0.196405 H\n0.181053 0.410806 0.696405 H\n0.318947 0.910806 0.696405 H\n0.681053 0.089194 0.196405 H\n0.938222 0.618081 0.286391 H\n0.061778 0.381919 0.786391 H\n0.438222 0.881919 0.786391 H\n0.561778 0.118081 0.286391 H\n0.509880 0.626298 0.501340 Pd\n0.490120 0.373702 0.001340 Pd\n0.009880 0.873702 0.001340 Pd\n0.990120 0.126298 0.501340 Pd\n0.349893 0.633975 0.699987 C\n0.650107 0.366025 0.199987 C\n0.849893 0.866025 0.199987 C\n0.150107 0.133975 0.699987 C\n0.543022 0.375850 0.536921 C\n0.456978 0.624150 0.036921 C\n0.043022 0.124150 0.036921 C\n0.956978 0.875850 0.536921 C\n0.459313 0.877256 0.461512 C\n0.540687 0.122744 0.961512 C\n0.959313 0.622744 0.961512 C\n0.040687 0.377256 0.461512 C\n0.697876 0.619546 0.309205 C\n0.302124 0.380454 0.809205 C\n0.197876 0.880454 0.809205 C\n0.802124 0.119546 0.309205 C\n0.314333 0.577792 0.600735 S\n0.685667 0.422208 0.100735 S\n0.814333 0.922208 0.100735 S\n0.185667 0.077792 0.600735 S\n0.499502 0.456555 0.452690 S\n0.500498 0.543445 0.952690 S\n0.999502 0.043445 0.952690 S\n0.000498 0.956555 0.452690 S\n0.497112 0.796709 0.547330 S\n0.502888 0.203291 0.047330 S\n0.997112 0.703291 0.047330 S\n0.002888 0.296709 0.547330 S\n0.722657 0.668990 0.411571 S\n0.277343 0.331010 0.911571 S\n0.222657 0.831010 0.911571 S\n0.777343 0.168990 0.411571 S\n0.494225 0.662210 0.725429 N\n0.505775 0.337790 0.225429 N\n0.994225 0.837790 0.225429 N\n0.005775 0.162210 0.725429 N\n0.224781 0.644149 0.752293 N\n0.775219 0.355851 0.252293 N\n0.724781 0.855851 0.252293 N\n0.275219 0.144149 0.752293 N\n0.633771 0.403726 0.604640 N\n0.366229 0.596274 0.104640 N\n0.133771 0.096274 0.104640 N\n0.866229 0.903726 0.604640 N\n0.485156 0.282266 0.534751 N\n0.514844 0.717734 0.034751 N\n0.985156 0.217734 0.034751 N\n0.014844 0.782266 0.534751 N\n0.401985 0.845131 0.385556 N\n0.598015 0.154869 0.885556 N\n0.901985 0.654869 0.885556 N\n0.098015 0.345131 0.385556 N\n0.487765 0.975419 0.473090 N\n0.512235 0.024581 0.973090 N\n0.987765 0.524581 0.973090 N\n0.012235 0.475419 0.473090 N\n0.555281 0.597330 0.277004 N\n0.444719 0.402670 0.777004 N\n0.055281 0.902670 0.777004 N\n0.944719 0.097330 0.277004 N\n0.827202 0.607310 0.260348 N\n0.172798 0.392690 0.760348 N\n0.327202 0.892690 0.760348 N\n0.672798 0.107310 0.260348 N\n0.174406 0.651182 0.347163 Cl\n0.825594 0.348818 0.847163 Cl\n0.674406 0.848818 0.847163 Cl\n0.325594 0.151182 0.347163 Cl\n0.863767 0.606357 0.657633 Cl\n0.136233 0.393643 0.157633 Cl\n0.363767 0.893643 0.157633 Cl\n0.636233 0.106357 0.657633 Cl\n",
"nsites": 140,
"nelements": 6,
"elements": [
"H",
"Pd",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pd-S",
"density": 1.8571436139358481,
"density_atomic": 0.08124359478059627,
"volume": 1723.2127699184077,
"volume_molar": 7.412449899912961,
"formula_full": "H64 Pd4 C16 S16 N32 Cl8",
"formula_reduced": "H16PdC4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -799.64406235,
"energy_per_atom": -5.7117433025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -775.13206235,
"band_gap": 2.0399,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007301,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:38.085000Z",
"spacegroup": 33
},
{
"id": "mp-1234742",
"created_at": "2022-09-04T14:48:17.956613Z",
"structure_string": "Mg1 Al2 H4 Pb2 O4 F6\n1.0\n7.282251 -0.175067 -2.252633\n-2.383769 6.792517 -0.072249\n-0.256200 -0.056807 5.141540\nMg Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.563186 0.113537 0.150355 Mg\n0.194603 0.688713 0.165266 Al\n0.823492 0.337834 0.833617 Al\n0.158219 0.434864 0.766522 H\n0.870376 0.538108 0.283880 H\n0.135871 0.866062 0.743842 H\n0.929272 0.155383 0.238135 H\n0.750197 0.792725 0.787511 Pb\n0.270778 0.207632 0.329918 Pb\n0.102941 0.446260 0.908921 O\n0.911351 0.557476 0.120871 O\n0.093291 0.854048 0.905322 O\n0.809871 0.132499 0.062393 O\n0.232294 0.864145 0.453229 F\n0.747661 0.135620 0.550774 F\n0.328233 0.572006 0.440928 F\n0.770829 0.493782 0.555460 F\n0.437965 0.819226 0.120642 F\n0.557070 0.277118 0.819915 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Mg",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-F-H-Mg-O-Pb",
"density": 4.518955342803404,
"density_atomic": 0.0766372053923472,
"volume": 247.92135755379846,
"volume_molar": 7.857985855785598,
"formula_full": "Mg1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "MgAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -106.89824348,
"energy_per_atom": -5.626223341052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.37824348,
"band_gap": 0.2526999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:00.744000Z",
"spacegroup": 1
},
{
"id": "mp-1198805",
"created_at": "2022-09-04T14:48:17.440177Z",
"structure_string": "Fe2 H24 C16 S4 N12 O4\n1.0\n-8.150446 0.000000 0.880468\n0.102369 0.000000 -9.567866\n0.000000 -10.517278 0.000000\nFe H C S N O\n2 24 16 4 12 4\ndirect\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.765486 0.051856 0.710968 H\n0.265486 0.551856 0.789032 H\n0.234514 0.948144 0.289032 H\n0.734514 0.448144 0.210968 H\n0.906837 0.939408 0.648941 H\n0.406837 0.439408 0.851059 H\n0.093163 0.060592 0.351059 H\n0.593163 0.560592 0.148941 H\n0.969941 0.060795 0.777321 H\n0.469941 0.560795 0.722679 H\n0.030059 0.939205 0.222679 H\n0.530059 0.439205 0.277321 H\n0.957161 0.717359 0.963217 H\n0.457161 0.217359 0.536783 H\n0.042839 0.282641 0.036783 H\n0.542839 0.782641 0.463217 H\n0.066951 0.888309 0.923604 H\n0.566951 0.388309 0.576396 H\n0.933049 0.111691 0.076396 H\n0.433049 0.611691 0.423604 H\n0.028759 0.750133 0.804157 H\n0.528759 0.250133 0.695843 H\n0.971241 0.249867 0.195843 H\n0.471241 0.749867 0.304157 H\n0.641105 0.051390 0.296064 C\n0.141105 0.551390 0.203936 C\n0.358895 0.948610 0.703936 C\n0.858895 0.448610 0.796064 C\n0.810522 0.185452 0.433109 C\n0.310522 0.685452 0.066891 C\n0.189478 0.814548 0.566891 C\n0.689478 0.314548 0.933109 C\n0.867635 0.992171 0.734551 C\n0.367635 0.492171 0.765449 C\n0.132365 0.007829 0.265449 C\n0.632365 0.507829 0.234551 C\n0.982180 0.798385 0.889481 C\n0.482180 0.298385 0.610519 C\n0.017820 0.201615 0.110519 C\n0.517820 0.701615 0.389481 C\n0.789512 0.858549 0.847728 S\n0.289512 0.358549 0.652272 S\n0.210488 0.141451 0.152272 S\n0.710488 0.641451 0.347728 S\n0.566038 0.022576 0.202195 N\n0.066038 0.522576 0.297805 N\n0.433962 0.977424 0.797805 N\n0.933962 0.477424 0.702195 N\n0.899372 0.283739 0.468354 N\n0.399372 0.783739 0.031646 N\n0.100628 0.716261 0.531646 N\n0.600628 0.216261 0.968354 N\n0.716555 0.070899 0.404232 N\n0.216555 0.570899 0.095768 N\n0.283445 0.929101 0.595768 N\n0.783445 0.429101 0.904232 N\n0.742292 0.938132 0.966264 O\n0.242292 0.438132 0.533736 O\n0.257708 0.061868 0.033736 O\n0.757708 0.561868 0.466264 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"Fe",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O-S",
"density": 1.3953589353632092,
"density_atomic": 0.07568226627715437,
"volume": 819.2143688318101,
"volume_molar": 7.957135873741481,
"formula_full": "Fe2 H24 C16 S4 N12 O4",
"formula_reduced": "FeH12C8S2(N3O)2",
"formula_anonymous": "AB2C2D6E8F12",
"energy": -394.80939528,
"energy_per_atom": -6.367893472258064,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.21739528,
"band_gap": 3.8311,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998641,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:38.909000Z",
"spacegroup": 14
},
{
"id": "mp-693759",
"created_at": "2022-09-04T14:48:22.921086Z",
"structure_string": "Zr12 Si2 Bi2 P16 Pb1 O72\n1.0\n-8.998738 0.000000 0.000000\n4.495271 8.140826 0.000000\n-0.021233 -0.588049 -22.102496\nZr Si Bi P Pb O\n12 2 2 16 1 72\ndirect\n0.816045 0.631033 0.046797 Zr\n0.535517 0.072654 0.116797 Zr\n0.483032 0.967331 0.379808 Zr\n0.204020 0.406829 0.449594 Zr\n0.132948 0.263382 0.215575 Zr\n0.146792 0.294772 0.713785 Zr\n0.856118 0.702005 0.286558 Zr\n0.868108 0.733376 0.781975 Zr\n0.800818 0.598151 0.548001 Zr\n0.524219 0.038920 0.619238 Zr\n0.465230 0.933490 0.883959 Zr\n0.185100 0.371432 0.952702 Zr\n0.098958 0.894818 0.157172 Si\n0.767036 0.230743 0.489623 Si\n0.335372 0.681051 0.166527 Bi\n0.001216 0.013994 0.499762 Bi\n0.707624 0.984538 0.247782 P\n0.511247 0.752092 0.015372 P\n0.566224 0.436333 0.177418 P\n0.153345 0.579475 0.317695 P\n0.375018 0.320659 0.581861 P\n0.961112 0.345847 0.085131 P\n0.177224 0.086528 0.348630 P\n0.233981 0.771865 0.510211 P\n0.820495 0.913903 0.651074 P\n0.040159 0.655178 0.913926 P\n0.628237 0.681260 0.418646 P\n0.849181 0.423753 0.680642 P\n0.432524 0.566014 0.823241 P\n0.900493 0.099958 0.843573 P\n0.482292 0.242957 0.985443 P\n0.292551 0.010223 0.751842 P\n0.666767 0.333528 0.832083 Pb\n0.790868 0.192899 0.101882 O\n0.531210 0.256024 0.166148 O\n0.462972 0.128658 0.039075 O\n0.631058 0.029553 0.301786 O\n0.578540 0.936475 0.192028 O\n0.731099 0.835312 0.258113 O\n0.676135 0.743857 0.020236 O\n0.482429 0.823649 0.077515 O\n0.283533 0.892019 0.147740 O\n0.675517 0.503474 0.234771 O\n0.647489 0.538118 0.121671 O\n0.304049 0.750284 0.328342 O\n0.355566 0.583124 0.004701 O\n0.459822 0.528870 0.437461 O\n0.014272 0.784427 0.215691 O\n0.985292 0.822278 0.096277 O\n0.393050 0.435063 0.187849 O\n0.196641 0.591315 0.497592 O\n0.181951 0.510763 0.255494 O\n0.143844 0.461485 0.368485 O\n0.982543 0.578156 0.316063 O\n0.299883 0.363365 0.637279 O\n0.934746 0.493915 0.075401 O\n0.245110 0.274998 0.526754 O\n0.089898 0.392397 0.139749 O\n0.397555 0.170387 0.591066 O\n0.032789 0.301333 0.029250 O\n0.343956 0.080946 0.352031 O\n0.189392 0.204950 0.298406 O\n0.152646 0.160124 0.411020 O\n0.142701 0.085559 0.169581 O\n0.951060 0.227489 0.480191 O\n0.342960 0.837168 0.567722 O\n0.316322 0.875623 0.454890 O\n0.874424 0.137161 0.229863 O\n0.972614 0.085023 0.663085 O\n0.022131 0.916728 0.339802 O\n0.120476 0.857817 0.765531 O\n0.681995 0.121115 0.548220 O\n0.653282 0.157435 0.428786 O\n0.060871 0.771330 0.520515 O\n0.872582 0.924269 0.831208 O\n0.852705 0.849305 0.588551 O\n0.807130 0.794404 0.700856 O\n0.651905 0.916524 0.648471 O\n0.962082 0.692603 0.969498 O\n0.599123 0.827457 0.407811 O\n0.920057 0.620689 0.858158 O\n0.758015 0.732398 0.473594 O\n0.063266 0.503520 0.922275 O\n0.699076 0.633565 0.363837 O\n0.014225 0.414006 0.686563 O\n0.866398 0.537953 0.627997 O\n0.823993 0.503339 0.740271 O\n0.808397 0.421286 0.500831 O\n0.608620 0.576365 0.811553 O\n0.012740 0.173006 0.900440 O\n0.979653 0.207583 0.788525 O\n0.542824 0.473423 0.564781 O\n0.637810 0.411043 0.995304 O\n0.693397 0.253894 0.672002 O\n0.353731 0.459556 0.878657 O\n0.319792 0.492391 0.766601 O\n0.724300 0.089336 0.855317 O\n0.506765 0.161030 0.926644 O\n0.317123 0.252083 0.979820 O\n0.268737 0.161955 0.744151 O\n0.413439 0.044637 0.807669 O\n0.368551 0.972181 0.696104 O\n0.528859 0.871710 0.965260 O\n0.460538 0.741815 0.835437 O\n0.212478 0.807925 0.901302 O\n",
"nsites": 105,
"nelements": 6,
"elements": [
"Zr",
"Si",
"Bi",
"P",
"Pb",
"O"
],
"chemical_system": "Bi-O-P-Pb-Si-Zr",
"density": 3.5110356052441833,
"density_atomic": 0.06484819594379354,
"volume": 1619.1660920067475,
"volume_molar": 9.286520114174994,
"formula_full": "Zr12 Si2 Bi2 P16 Pb1 O72",
"formula_reduced": "Zr12Si2Bi2P16PbO72",
"formula_anonymous": "AB2C2D12E16F72",
"energy": -895.6030990600002,
"energy_per_atom": -8.529553324380954,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -846.13909906,
"band_gap": 2.9575,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:56.924000Z",
"spacegroup": 1
},
{
"id": "mp-600205",
"created_at": "2022-09-04T14:48:23.236316Z",
"structure_string": "H80 C40 Se8 S16 N24 Cl8\n1.0\n9.060123 0.000000 0.000000\n0.000000 11.717856 0.000000\n0.000000 0.000000 22.306990\nH C Se S N Cl\n80 40 8 16 24 8\ndirect\n0.407160 0.973952 0.337375 H\n0.592840 0.473952 0.162625 H\n0.298919 0.291700 0.102663 H\n0.710610 0.769945 0.317225 H\n0.651220 0.513082 0.882221 H\n0.709857 0.523390 0.292881 H\n0.790143 0.023390 0.292881 H\n0.041923 0.166614 0.810920 H\n0.789390 0.269945 0.317225 H\n0.458077 0.833386 0.310920 H\n0.345424 0.857786 0.144436 H\n0.845424 0.642214 0.855564 H\n0.949137 0.864081 0.110076 H\n0.843794 0.058812 0.750834 H\n0.343794 0.441188 0.249166 H\n0.897662 0.927947 0.785557 H\n0.345424 0.642214 0.644436 H\n0.798919 0.208300 0.897337 H\n0.092840 0.473952 0.337375 H\n0.709857 0.976610 0.792881 H\n0.848780 0.486918 0.382221 H\n0.201081 0.791700 0.102663 H\n0.050863 0.135919 0.889924 H\n0.848780 0.013082 0.882221 H\n0.907160 0.973952 0.162625 H\n0.154576 0.357786 0.144436 H\n0.289390 0.269945 0.182775 H\n0.550863 0.135919 0.610076 H\n0.958077 0.666614 0.689080 H\n0.102338 0.072053 0.214443 H\n0.156206 0.558812 0.749166 H\n0.102338 0.427947 0.714443 H\n0.290143 0.476610 0.707119 H\n0.710610 0.730055 0.817225 H\n0.449137 0.864081 0.389924 H\n0.154576 0.142214 0.644436 H\n0.592840 0.026048 0.662625 H\n0.949137 0.635919 0.610076 H\n0.397662 0.572053 0.214443 H\n0.041923 0.333386 0.310920 H\n0.654576 0.357786 0.355564 H\n0.550863 0.364081 0.110076 H\n0.701081 0.708300 0.897337 H\n0.210610 0.730055 0.682775 H\n0.151220 0.986918 0.117779 H\n0.407160 0.526048 0.837375 H\n0.298919 0.208300 0.602663 H\n0.449137 0.635919 0.889924 H\n0.789390 0.230055 0.817225 H\n0.050863 0.364081 0.389924 H\n0.790143 0.476610 0.792881 H\n0.151220 0.513082 0.617779 H\n0.348780 0.486918 0.117779 H\n0.397662 0.927947 0.714443 H\n0.092840 0.026048 0.837375 H\n0.343794 0.058812 0.749166 H\n0.201081 0.708300 0.602663 H\n0.209857 0.976610 0.707119 H\n0.656206 0.558812 0.750834 H\n0.348780 0.013082 0.617779 H\n0.602338 0.072053 0.285557 H\n0.654576 0.142214 0.855564 H\n0.798919 0.291700 0.397337 H\n0.458077 0.666614 0.810920 H\n0.156206 0.941188 0.249166 H\n0.209857 0.523390 0.207119 H\n0.845424 0.857786 0.355564 H\n0.289390 0.230055 0.682775 H\n0.907160 0.526048 0.662625 H\n0.290143 0.023390 0.207119 H\n0.541923 0.333386 0.189080 H\n0.602338 0.427947 0.785557 H\n0.541923 0.166614 0.689080 H\n0.651220 0.986918 0.382221 H\n0.701081 0.791700 0.397337 H\n0.210610 0.769945 0.182775 H\n0.958077 0.833386 0.189080 H\n0.656206 0.941188 0.250834 H\n0.843794 0.441188 0.250834 H\n0.897662 0.572053 0.285557 H\n0.378097 0.255984 0.842445 C\n0.878097 0.255984 0.657555 C\n0.378097 0.244016 0.342445 C\n0.024640 0.398330 0.345483 C\n0.947435 0.573106 0.103421 C\n0.174449 0.997082 0.210574 C\n0.024640 0.101670 0.845483 C\n0.052565 0.426894 0.896579 C\n0.825551 0.497082 0.289426 C\n0.621903 0.744016 0.157555 C\n0.975360 0.898330 0.154517 C\n0.269916 0.329938 0.145929 C\n0.674449 0.997082 0.289426 C\n0.524640 0.398330 0.154517 C\n0.475360 0.601670 0.845483 C\n0.230084 0.670062 0.645929 C\n0.825551 0.002918 0.789426 C\n0.975360 0.601670 0.654517 C\n0.621903 0.755984 0.657555 C\n0.269916 0.170062 0.645929 C\n0.947435 0.926894 0.603421 C\n0.524640 0.101670 0.654517 C\n0.674449 0.502918 0.789426 C\n0.325551 0.002918 0.710574 C\n0.230084 0.829938 0.145929 C\n0.052565 0.073106 0.396579 C\n0.475360 0.898330 0.345483 C\n0.769916 0.329938 0.354071 C\n0.174449 0.502918 0.710574 C\n0.552565 0.073106 0.103421 C\n0.878097 0.244016 0.157555 C\n0.121903 0.755984 0.842445 C\n0.769916 0.170062 0.854071 C\n0.730084 0.670062 0.854071 C\n0.325551 0.497082 0.210574 C\n0.121903 0.744016 0.342445 C\n0.552565 0.426894 0.603421 C\n0.447435 0.573106 0.396579 C\n0.730084 0.829938 0.354071 C\n0.447435 0.926894 0.896579 C\n0.339725 0.120107 0.464055 Se\n0.339725 0.379893 0.964055 Se\n0.839725 0.120107 0.035945 Se\n0.839725 0.379893 0.535945 Se\n0.660275 0.879893 0.535945 Se\n0.660275 0.620107 0.035945 Se\n0.160275 0.879893 0.964055 Se\n0.160275 0.620107 0.464055 Se\n0.128350 0.789616 0.413255 S\n0.086655 0.128035 0.464177 S\n0.586655 0.371965 0.535823 S\n0.913345 0.871965 0.535823 S\n0.128350 0.710384 0.913255 S\n0.871650 0.289616 0.086745 S\n0.086655 0.371965 0.964177 S\n0.413345 0.871965 0.964177 S\n0.371650 0.289616 0.413255 S\n0.586655 0.128035 0.035823 S\n0.913345 0.628035 0.035823 S\n0.413345 0.628035 0.464177 S\n0.628350 0.789616 0.086745 S\n0.371650 0.210384 0.913255 S\n0.628350 0.710384 0.586745 S\n0.871650 0.210384 0.586745 S\n0.365668 0.067722 0.655077 N\n0.526156 0.463920 0.651277 N\n0.616876 0.783954 0.708344 N\n0.383124 0.216046 0.291656 N\n0.026156 0.463920 0.848723 N\n0.634332 0.932278 0.344923 N\n0.365668 0.432278 0.155077 N\n0.026156 0.036080 0.348723 N\n0.526156 0.036080 0.151277 N\n0.383124 0.283954 0.791656 N\n0.865668 0.432278 0.344923 N\n0.134332 0.567722 0.655077 N\n0.634332 0.567722 0.844923 N\n0.883124 0.283954 0.708344 N\n0.883124 0.216046 0.208344 N\n0.116876 0.783954 0.791656 N\n0.616876 0.716046 0.208344 N\n0.973844 0.536080 0.151277 N\n0.473844 0.963920 0.848723 N\n0.473844 0.536080 0.348723 N\n0.116876 0.716046 0.291656 N\n0.134332 0.932278 0.155077 N\n0.865668 0.067722 0.844923 N\n0.973844 0.963920 0.651277 N\n0.826101 0.589261 0.459562 Cl\n0.173899 0.410739 0.540438 Cl\n0.826101 0.910739 0.959562 Cl\n0.173899 0.089261 0.040438 Cl\n0.326101 0.910739 0.540438 Cl\n0.673899 0.410739 0.959562 Cl\n0.326101 0.589261 0.040438 Cl\n0.673899 0.089261 0.459562 Cl\n",
"nsites": 176,
"nelements": 6,
"elements": [
"H",
"C",
"Se",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Se",
"density": 1.6306280823277204,
"density_atomic": 0.07431721817030804,
"volume": 2368.22642629965,
"volume_molar": 8.10329141518651,
"formula_full": "H80 C40 Se8 S16 N24 Cl8",
"formula_reduced": "H10C5SeS2N3Cl",
"formula_anonymous": "ABC2D3E5F10",
"energy": -984.1137285,
"energy_per_atom": -5.591555275568182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -958.7137285,
"band_gap": 2.446,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0066869,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:29.875000Z",
"spacegroup": 61
}
]
}