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=-decomposes_to&page=61",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=59",
"results": [
{
"id": "mp-559034",
"created_at": "2022-09-04T14:44:19.555389Z",
"structure_string": "H36 Pb2 C12 S8 N4 O18\n1.0\n9.300285 0.000000 0.000000\n-4.511142 -9.250142 0.000000\n-3.129679 1.087128 -10.487969\nH Pb C S N O\n36 2 12 8 4 18\ndirect\n0.426279 0.542299 0.794842 H\n0.069664 0.800063 0.146651 H\n0.971025 0.986074 0.726518 H\n0.193096 0.232352 0.021649 H\n0.609480 0.000102 0.149874 H\n0.884062 0.445754 0.829665 H\n0.329627 0.215415 0.356852 H\n0.766405 0.723280 0.127981 H\n0.636168 0.377350 0.097577 H\n0.363832 0.622650 0.902423 H\n0.381810 0.907128 0.103395 H\n0.470449 0.680687 0.526623 H\n0.618190 0.092872 0.896605 H\n0.529551 0.319313 0.473377 H\n0.911643 0.030818 0.909020 H\n0.773518 0.518289 0.708340 H\n0.233595 0.276720 0.872019 H\n0.115938 0.554246 0.170335 H\n0.214667 0.107232 0.929522 H\n0.670373 0.784585 0.643148 H\n0.536208 0.269160 0.209458 H\n0.930336 0.199937 0.853349 H\n0.806904 0.767648 0.978351 H\n0.785333 0.892768 0.070478 H\n0.500308 0.195236 0.853113 H\n0.800514 0.558333 0.874101 H\n0.199486 0.441667 0.125899 H\n0.616430 0.604357 0.579151 H\n0.226482 0.481711 0.291660 H\n0.028975 0.013926 0.273482 H\n0.573721 0.457701 0.205158 H\n0.383570 0.395643 0.420849 H\n0.463792 0.730840 0.790542 H\n0.390520 0.999898 0.850126 H\n0.499692 0.804764 0.146887 H\n0.088357 0.969182 0.090980 H\n0.865335 0.196674 0.528925 Pb\n0.134665 0.803326 0.471075 Pb\n0.602954 0.704173 0.559330 C\n0.501254 0.091463 0.836056 C\n0.397046 0.295827 0.440670 C\n0.498746 0.908537 0.163944 C\n0.618533 0.378337 0.191821 C\n0.020858 0.880266 0.142338 C\n0.979142 0.119734 0.857662 C\n0.166824 0.188507 0.923794 C\n0.143653 0.461909 0.194024 C\n0.381467 0.621663 0.808179 C\n0.856347 0.538091 0.805976 C\n0.833176 0.811493 0.076206 C\n0.493783 0.070407 0.674553 S\n0.182375 0.565437 0.691324 S\n0.952181 0.303028 0.179959 S\n0.305762 0.222270 0.563654 S\n0.047819 0.696972 0.820041 S\n0.817625 0.434563 0.308676 S\n0.506217 0.929593 0.325447 S\n0.694238 0.777730 0.436346 S\n0.322155 0.072049 0.587759 N\n0.677845 0.927951 0.412241 N\n0.112927 0.681337 0.701428 N\n0.887073 0.318663 0.298572 N\n0.925303 0.581547 0.284049 O\n0.074697 0.418453 0.715951 O\n0.063761 0.936512 0.273307 O\n0.990475 0.179517 0.200610 O\n0.604824 0.672188 0.324139 O\n0.835307 0.297325 0.057028 O\n0.791096 0.423487 0.434610 O\n0.531054 0.077194 0.353024 O\n0.646218 0.189126 0.657783 O\n0.468946 0.922806 0.646976 O\n0.009525 0.820483 0.799390 O\n0.125519 0.176661 0.509453 O\n0.395176 0.327812 0.675861 O\n0.353782 0.810874 0.342217 O\n0.936239 0.063488 0.726693 O\n0.164693 0.702675 0.942972 O\n0.874481 0.823339 0.490547 O\n0.208904 0.576513 0.565390 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"H",
"Pb",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pb-S",
"density": 2.1999267394302717,
"density_atomic": 0.08866535044065585,
"volume": 902.2690329695859,
"volume_molar": 6.791988899914909,
"formula_full": "H36 Pb2 C12 S8 N4 O18",
"formula_reduced": "H18PbC6S4N2O9",
"formula_anonymous": "AB2C4D6E9F18",
"energy": -449.12989865,
"energy_per_atom": -5.614123733125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.31989865,
"band_gap": 4.8813,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.477000Z",
"spacegroup": 2
},
{
"id": "mp-1207469",
"created_at": "2022-09-04T14:44:19.402389Z",
"structure_string": "Zn4 Cu4 As4 O20\n1.0\n5.813896 0.000000 0.000000\n0.000000 8.700021 0.000000\n0.000000 0.000000 8.898540\nZn Cu As O\n4 4 4 20\ndirect\n0.000000 0.850797 0.391147 Zn\n0.000000 0.149203 0.608853 Zn\n0.500000 0.350797 0.108853 Zn\n0.500000 0.649203 0.891147 Zn\n0.746022 0.000000 0.000000 Cu\n0.253978 0.000000 0.000000 Cu\n0.753978 0.500000 0.500000 Cu\n0.246022 0.500000 0.500000 Cu\n0.000000 0.772951 0.754606 As\n0.000000 0.227049 0.245394 As\n0.500000 0.272951 0.745394 As\n0.500000 0.727049 0.254606 As\n0.000000 0.905758 0.610536 O\n0.000000 0.094242 0.389464 O\n0.500000 0.405758 0.889464 O\n0.500000 0.594242 0.110536 O\n0.000000 0.875840 0.929166 O\n0.000000 0.124160 0.070834 O\n0.500000 0.375840 0.570834 O\n0.500000 0.624160 0.429166 O\n0.760547 0.661184 0.749779 O\n0.239453 0.338816 0.250221 O\n0.760547 0.338816 0.250221 O\n0.739453 0.161184 0.750221 O\n0.239453 0.661184 0.749779 O\n0.260547 0.838816 0.249779 O\n0.739453 0.838816 0.249779 O\n0.260547 0.161184 0.750221 O\n0.000000 0.615562 0.434393 O\n0.000000 0.384438 0.565607 O\n0.500000 0.115562 0.065607 O\n0.500000 0.884438 0.934393 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"As",
"O"
],
"chemical_system": "As-Cu-O-Zn",
"density": 4.189168001036812,
"density_atomic": 0.07109575354171627,
"volume": 450.09720561191637,
"volume_molar": 8.47046477461757,
"formula_full": "Zn4 Cu4 As4 O20",
"formula_reduced": "ZnCuAsO5",
"formula_anonymous": "ABCD5",
"energy": -185.73386932,
"energy_per_atom": -5.80418341625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.99386932,
"band_gap": 0.4527,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0060418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.865000Z",
"spacegroup": 58
},
{
"id": "mp-21893",
"created_at": "2022-09-04T14:44:19.405289Z",
"structure_string": "Mn4 Te8\n1.0\n6.693249 0.000000 0.000000\n0.000000 6.693249 0.000000\n0.000000 0.000000 6.693249\nMn Te\n4 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.365670 0.365670 0.365670 Te\n0.134330 0.634330 0.865670 Te\n0.865670 0.134330 0.634330 Te\n0.634330 0.865670 0.134330 Te\n0.634330 0.634330 0.634330 Te\n0.865670 0.365670 0.134330 Te\n0.134330 0.865670 0.365670 Te\n0.365670 0.134330 0.865670 Te\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mn",
"Te"
],
"chemical_system": "Mn-Te",
"density": 6.869943864370046,
"density_atomic": 0.040019374900133874,
"volume": 299.8547585999365,
"volume_molar": 15.048063032038648,
"formula_full": "Mn4 Te8",
"formula_reduced": "MnTe2",
"formula_anonymous": "AB2",
"energy": -66.64877286000001,
"energy_per_atom": -5.554064405000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.27277286,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.7104346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.083000Z",
"spacegroup": 205
},
{
"id": "mp-1200213",
"created_at": "2022-09-04T14:44:19.409794Z",
"structure_string": "Pd2 Rh2 N20 O20\n1.0\n9.881917 0.000000 0.000000\n0.000000 8.025853 0.000000\n0.000000 3.540346 10.187730\nPd Rh N O\n2 2 20 20\ndirect\n0.250000 0.691747 0.231450 Pd\n0.750000 0.308253 0.768550 Pd\n0.750000 0.108902 0.343573 Rh\n0.250000 0.891098 0.656427 Rh\n0.750000 0.532562 0.228496 N\n0.250000 0.467438 0.771504 N\n0.602088 0.189423 0.466562 N\n0.102088 0.810577 0.533438 N\n0.397912 0.810577 0.533438 N\n0.897912 0.189423 0.466562 N\n0.603509 0.172556 0.181144 N\n0.103509 0.827444 0.818856 N\n0.396491 0.827444 0.818856 N\n0.896491 0.172556 0.181144 N\n0.250000 0.911027 0.095982 N\n0.750000 0.088973 0.904018 N\n0.044326 0.688344 0.245607 N\n0.544326 0.311656 0.754393 N\n0.955674 0.311656 0.754393 N\n0.455674 0.688344 0.245607 N\n0.250000 0.515929 0.150955 N\n0.750000 0.484071 0.849045 N\n0.750000 0.890451 0.406678 N\n0.250000 0.109549 0.593322 N\n0.750000 0.603751 0.111044 O\n0.250000 0.396249 0.888956 O\n0.750000 0.583884 0.322215 O\n0.250000 0.416116 0.677785 O\n0.523608 0.309399 0.415050 O\n0.023608 0.690601 0.584950 O\n0.476392 0.690601 0.584950 O\n0.976392 0.309399 0.415050 O\n0.609197 0.102135 0.584083 O\n0.109197 0.897865 0.415917 O\n0.390803 0.897865 0.415917 O\n0.890803 0.102135 0.584083 O\n0.539163 0.308875 0.160535 O\n0.039163 0.691125 0.839465 O\n0.460837 0.691125 0.839465 O\n0.960837 0.308875 0.160535 O\n0.598878 0.065242 0.123246 O\n0.098878 0.934758 0.876754 O\n0.401122 0.934758 0.876754 O\n0.901122 0.065242 0.123246 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Pd",
"Rh",
"N",
"O"
],
"chemical_system": "N-O-Pd-Rh",
"density": 2.0937108063794154,
"density_atomic": 0.054455637557013915,
"volume": 807.9971509640837,
"volume_molar": 11.058801310874278,
"formula_full": "Pd2 Rh2 N20 O20",
"formula_reduced": "PdRh(NO)10",
"formula_anonymous": "ABC10D10",
"energy": -266.76058835,
"energy_per_atom": -6.062740644318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.02058835,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.4421679,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.546000Z",
"spacegroup": 11
},
{
"id": "mp-1099747",
"created_at": "2022-09-04T14:44:19.417849Z",
"structure_string": "Eu4 Mn4 O10\n1.0\n-2.742389 2.826652 7.967829\n2.742389 -2.826652 7.967829\n2.742389 2.826652 -7.967829\nEu Mn O\n4 4 10\ndirect\n0.871503 0.386875 0.479715 Eu\n0.128497 0.608212 0.515372 Eu\n0.407160 0.886875 0.515372 Eu\n0.592840 0.108212 0.479715 Eu\n0.000000 0.988996 0.988996 Mn\n0.500000 0.488996 0.988996 Mn\n0.802735 0.776685 0.079420 Mn\n0.197265 0.276685 0.973950 Mn\n0.758749 0.755347 0.487384 O\n0.241251 0.728636 0.996598 O\n0.767963 0.255347 0.996598 O\n0.232037 0.228636 0.487384 O\n0.804061 0.834024 0.902886 O\n0.195939 0.098826 0.029963 O\n0.431137 0.334024 0.029963 O\n0.568863 0.598826 0.902886 O\n0.845650 0.158400 0.504050 O\n0.154350 0.658400 0.312750 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Eu",
"Mn",
"O"
],
"chemical_system": "Eu-Mn-O",
"density": 6.63788522340357,
"density_atomic": 0.07285697012148586,
"volume": 247.05940927801112,
"volume_molar": 8.265702993081295,
"formula_full": "Eu4 Mn4 O10",
"formula_reduced": "Eu2Mn2O5",
"formula_anonymous": "A2B2C5",
"energy": -174.96634283,
"energy_per_atom": -9.720352379444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.42434283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.9944538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.428000Z",
"spacegroup": 46
},
{
"id": "mp-1233311",
"created_at": "2022-09-04T14:44:19.419391Z",
"structure_string": "Mg1 Al4 Tl4 O12\n1.0\n5.610054 0.915223 0.000000\n0.923139 5.910427 0.000000\n0.000000 0.000000 7.894923\nMg Al Tl O\n1 4 4 12\ndirect\n0.802881 0.778267 0.250000 Mg\n0.975710 0.477274 0.969353 Al\n0.975710 0.477274 0.530647 Al\n0.567831 0.064484 0.985706 Al\n0.567831 0.064484 0.514294 Al\n0.070258 0.983084 0.750000 Tl\n0.499895 0.493673 0.750000 Tl\n0.448534 0.468100 0.250000 Tl\n0.125460 0.033272 0.250000 Tl\n0.055213 0.463851 0.250000 O\n0.232154 0.176391 0.542603 O\n0.232154 0.176391 0.957397 O\n0.201748 0.653805 0.933992 O\n0.201748 0.653805 0.566008 O\n0.517281 0.070164 0.250000 O\n0.646994 0.072913 0.750000 O\n0.708907 0.304957 0.031602 O\n0.708907 0.304957 0.468398 O\n0.722882 0.756690 0.014299 O\n0.722882 0.756690 0.485701 O\n0.890020 0.444475 0.750000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Tl",
"O"
],
"chemical_system": "Al-Mg-O-Tl",
"density": 7.431876979223269,
"density_atomic": 0.08231802985253169,
"volume": 255.10814626662432,
"volume_molar": 7.31570078971562,
"formula_full": "Mg1 Al4 Tl4 O12",
"formula_reduced": "MgAl4Tl4O12",
"formula_anonymous": "AB4C4D12",
"energy": -130.62043288,
"energy_per_atom": -6.220020613333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.37643288,
"band_gap": 0.6312999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.411000Z",
"spacegroup": 6
},
{
"id": "mp-22398",
"created_at": "2022-09-04T14:44:19.422100Z",
"structure_string": "Fe2 F6\n1.0\n4.775581 -2.648558 0.000000\n4.775581 2.648558 0.000000\n3.306679 0.000000 4.345906\nFe F\n2 6\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.662383 0.837617 F\n0.837617 0.250000 0.662383 F\n0.662383 0.837617 0.250000 F\n0.750000 0.337617 0.162383 F\n0.162383 0.750000 0.337617 F\n0.337617 0.162383 0.750000 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"F"
],
"chemical_system": "F-Fe",
"density": 3.4087641178073995,
"density_atomic": 0.0727685899022557,
"volume": 109.93754325521174,
"volume_molar": 8.27574200364342,
"formula_full": "Fe2 F6",
"formula_reduced": "FeF3",
"formula_anonymous": "AB3",
"energy": -49.46267745,
"energy_per_atom": -6.18283468125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.17867745,
"band_gap": 3.1061,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.469000Z",
"spacegroup": 167
},
{
"id": "mp-1202845",
"created_at": "2022-09-04T14:44:19.427902Z",
"structure_string": "Li2 Cu4 Si24 H162 C54\n1.0\n13.426684 0.013022 -2.223217\n-7.050273 12.312972 -1.491326\n0.040534 0.028118 17.856649\nLi Cu Si H C\n2 4 24 162 54\ndirect\n0.887154 0.050961 0.238079 Li\n0.112846 0.949039 0.761921 Li\n0.690758 0.997155 0.264969 Cu\n0.309242 0.002845 0.735031 Cu\n0.804373 0.182565 0.244758 Cu\n0.195627 0.817435 0.755242 Cu\n0.630643 0.780271 0.370514 Si\n0.369357 0.219729 0.629486 Si\n0.598804 0.709369 0.150837 Si\n0.401196 0.290631 0.849163 Si\n0.875931 0.807313 0.295253 Si\n0.124069 0.192687 0.704747 Si\n0.124011 0.305470 0.332829 Si\n0.875989 0.694530 0.667171 Si\n0.049167 0.462806 0.197364 Si\n0.950833 0.537194 0.802636 Si\n0.007814 0.191047 0.112211 Si\n0.992186 0.808953 0.887789 Si\n0.424321 0.013915 0.287998 Si\n0.575679 0.986085 0.712002 Si\n0.564460 0.177241 0.148292 Si\n0.435540 0.822759 0.851708 Si\n0.696653 0.270923 0.377432 Si\n0.303347 0.729077 0.622568 Si\n0.718821 0.843097 0.266516 Si\n0.281179 0.156903 0.733484 Si\n0.986046 0.283510 0.222204 Si\n0.013954 0.716490 0.777796 Si\n0.612448 0.122685 0.266286 Si\n0.387552 0.877315 0.733714 Si\n0.597866 0.648211 0.455128 H\n0.402134 0.351789 0.544872 H\n0.586022 0.585582 0.360298 H\n0.413978 0.414418 0.639702 H\n0.723642 0.674621 0.423176 H\n0.276358 0.325379 0.576824 H\n0.664957 0.865143 0.508157 H\n0.335043 0.134857 0.491843 H\n0.793806 0.927136 0.475829 H\n0.206195 0.072864 0.524171 H\n0.686076 0.962048 0.448224 H\n0.313924 0.037952 0.551776 H\n0.436205 0.715134 0.394010 H\n0.563795 0.284866 0.605990 H\n0.457497 0.799246 0.324594 H\n0.542503 0.200754 0.675406 H\n0.425883 0.663233 0.296327 H\n0.574117 0.336767 0.703673 H\n0.436849 0.683969 0.047898 H\n0.563151 0.316031 0.952102 H\n0.428982 0.737669 0.139749 H\n0.571018 0.262331 0.860251 H\n0.528529 0.824471 0.090931 H\n0.471471 0.175529 0.909069 H\n0.463214 0.512183 0.109243 H\n0.536786 0.487817 0.890757 H\n0.572984 0.535163 0.189790 H\n0.427016 0.464837 0.810210 H\n0.459191 0.558097 0.204355 H\n0.540809 0.441903 0.795645 H\n0.618263 0.645671 0.022654 H\n0.381737 0.354329 0.977346 H\n0.726950 0.782934 0.059390 H\n0.273050 0.217066 0.940610 H\n0.741828 0.676778 0.094408 H\n0.258172 0.323222 0.905592 H\n0.032839 0.847802 0.408180 H\n0.967161 0.152198 0.591820 H\n0.998700 0.953829 0.415421 H\n0.001300 0.046171 0.584579 H\n0.909252 0.828884 0.440274 H\n0.090748 0.171116 0.559726 H\n0.043340 0.826129 0.247619 H\n0.956660 0.173871 0.752381 H\n0.941265 0.823118 0.170350 H\n0.058735 0.176882 0.829650 H\n0.034646 0.944789 0.241464 H\n0.965354 0.055211 0.758536 H\n0.897505 0.645251 0.297105 H\n0.102495 0.354749 0.702895 H\n0.760054 0.613464 0.311589 H\n0.239946 0.386536 0.688411 H\n0.785136 0.616896 0.216894 H\n0.214864 0.383104 0.783106 H\n0.167535 0.372385 0.474401 H\n0.832465 0.627615 0.525599 H\n0.137417 0.460224 0.423626 H\n0.862583 0.539776 0.576374 H\n0.023156 0.334509 0.431586 H\n0.976844 0.665491 0.568414 H\n0.332776 0.384640 0.385573 H\n0.667224 0.615360 0.614427 H\n0.299344 0.340765 0.283161 H\n0.700656 0.659235 0.716839 H\n0.307968 0.464552 0.323535 H\n0.692032 0.535448 0.676465 H\n0.152035 0.172922 0.401807 H\n0.847965 0.827078 0.598193 H\n0.005581 0.118779 0.359201 H\n0.994420 0.881221 0.640799 H\n0.103154 0.118752 0.301245 H\n0.896846 0.881248 0.698755 H\n0.120222 0.646203 0.273011 H\n0.879778 0.353797 0.726989 H\n0.040007 0.548890 0.325361 H\n0.959993 0.451110 0.674639 H\n0.183390 0.581087 0.325069 H\n0.816610 0.418913 0.674931 H\n0.205303 0.593055 0.145502 H\n0.794697 0.406945 0.854498 H\n0.244703 0.500540 0.180701 H\n0.755297 0.499460 0.819299 H\n0.147324 0.460992 0.088925 H\n0.852676 0.539008 0.911075 H\n0.971023 0.561005 0.125782 H\n0.028977 0.438995 0.874218 H\n0.906751 0.425266 0.073265 H\n0.093249 0.574734 0.926735 H\n0.858845 0.454429 0.155190 H\n0.141155 0.545571 0.844810 H\n0.950068 0.160443 0.969088 H\n0.049932 0.839557 0.030912 H\n0.862594 0.201166 0.011121 H\n0.137406 0.798834 0.988879 H\n0.004515 0.299218 0.010048 H\n0.995485 0.700782 0.989952 H\n0.160406 0.179312 0.058532 H\n0.839594 0.820688 0.941468 H\n0.219432 0.306378 0.122711 H\n0.780568 0.693622 0.877289 H\n0.190122 0.187994 0.160503 H\n0.809878 0.812006 0.839497 H\n0.915084 0.996527 0.046736 H\n0.084916 0.003473 0.953264 H\n0.957515 0.006446 0.146281 H\n0.042485 0.993554 0.853719 H\n0.829553 0.011469 0.105834 H\n0.170447 0.988531 0.894166 H\n0.246334 0.841227 0.228166 H\n0.753666 0.158773 0.771834 H\n0.321957 0.891450 0.156298 H\n0.678043 0.108550 0.843702 H\n0.366270 0.824507 0.221011 H\n0.633730 0.175493 0.778989 H\n0.345954 0.928489 0.394004 H\n0.654046 0.071511 0.605996 H\n0.487081 0.948876 0.403091 H\n0.512919 0.051124 0.596909 H\n0.466195 0.059479 0.433035 H\n0.533805 0.940521 0.566965 H\n0.278105 0.057864 0.318477 H\n0.721895 0.942136 0.681523 H\n0.389479 0.175385 0.298566 H\n0.610521 0.824615 0.701434 H\n0.285924 0.066888 0.221023 H\n0.714076 0.933112 0.778977 H\n0.631499 0.195760 0.026538 H\n0.368501 0.804240 0.973462 H\n0.750421 0.242438 0.107352 H\n0.249579 0.757562 0.892648 H\n0.657270 0.100796 0.071189 H\n0.342730 0.899204 0.928811 H\n0.408961 0.102108 0.029765 H\n0.591039 0.897892 0.970235 H\n0.393048 0.995694 0.078642 H\n0.606952 0.004306 0.921358 H\n0.348144 0.088331 0.111555 H\n0.651856 0.911669 0.888445 H\n0.566121 0.339616 0.109773 H\n0.433879 0.660384 0.890227 H\n0.507483 0.313864 0.192109 H\n0.492517 0.686136 0.807891 H\n0.658567 0.378231 0.203392 H\n0.341433 0.621769 0.796608 H\n0.797415 0.297898 0.513550 H\n0.202585 0.702102 0.486450 H\n0.686948 0.160366 0.480047 H\n0.313052 0.839634 0.519953 H\n0.818247 0.206613 0.450924 H\n0.181753 0.793387 0.549076 H\n0.649362 0.389483 0.456244 H\n0.350637 0.610517 0.543756 H\n0.555123 0.340011 0.362750 H\n0.444877 0.659989 0.637250 H\n0.530338 0.255614 0.432361 H\n0.469662 0.744386 0.567639 H\n0.861034 0.458151 0.417505 H\n0.138966 0.541849 0.582495 H\n0.886432 0.380878 0.345802 H\n0.113568 0.619122 0.654198 H\n0.793693 0.433285 0.317968 H\n0.206307 0.566715 0.682032 H\n0.636173 0.660850 0.404647 C\n0.363827 0.339150 0.595353 C\n0.700679 0.894561 0.458886 C\n0.299321 0.105439 0.541114 C\n0.472742 0.735488 0.343471 C\n0.527258 0.264512 0.656529 C\n0.487873 0.742339 0.102992 C\n0.512127 0.257661 0.897008 C\n0.516626 0.565577 0.165834 C\n0.483374 0.434423 0.834166 C\n0.680366 0.703996 0.075382 C\n0.319634 0.296004 0.924618 C\n0.961783 0.865435 0.399598 C\n0.038217 0.134565 0.600402 C\n0.982962 0.856105 0.232297 C\n0.017038 0.143895 0.767703 C\n0.823083 0.656142 0.278455 C\n0.176917 0.343858 0.721545 C\n0.111161 0.374786 0.423930 C\n0.888839 0.625214 0.576070 C\n0.280422 0.380796 0.330231 C\n0.719578 0.619204 0.669769 C\n0.092113 0.165411 0.349187 C\n0.907887 0.834589 0.650813 C\n0.102776 0.568639 0.289557 C\n0.897224 0.431361 0.710443 C\n0.173160 0.507262 0.148550 C\n0.826840 0.492738 0.851450 C\n0.934592 0.475738 0.131585 C\n0.065408 0.524262 0.868415 C\n0.950540 0.215954 0.017018 C\n0.049460 0.784046 0.982982 C\n0.158763 0.219210 0.114121 C\n0.841237 0.780790 0.885879 C\n0.919254 0.037978 0.103677 C\n0.080746 0.962022 0.896323 C\n0.332208 0.880269 0.216312 C\n0.667792 0.119731 0.783688 C\n0.432786 0.985291 0.389051 C\n0.567214 0.014709 0.610949 C\n0.337521 0.086780 0.280258 C\n0.662479 0.913219 0.719742 C\n0.660665 0.179574 0.082330 C\n0.339335 0.820426 0.917670 C\n0.413887 0.080835 0.087240 C\n0.586113 0.919165 0.912760 C\n0.575695 0.315365 0.165792 C\n0.424305 0.684635 0.834208 C\n0.754911 0.229344 0.463412 C\n0.245089 0.770656 0.536588 C\n0.596978 0.316972 0.409361 C\n0.403022 0.683028 0.590639 C\n0.821128 0.397517 0.362720 C\n0.178872 0.602483 0.637280 C\n",
"nsites": 246,
"nelements": 5,
"elements": [
"Li",
"Cu",
"Si",
"H",
"C"
],
"chemical_system": "C-Cu-H-Li-Si",
"density": 0.9853511207752278,
"density_atomic": 0.08322462990888559,
"volume": 2955.8557396929377,
"volume_molar": 7.236007858001948,
"formula_full": "Li2 Cu4 Si24 H162 C54",
"formula_reduced": "LiCu2Si12(H3C)27",
"formula_anonymous": "AB2C12D27E81",
"energy": -1241.59942149,
"energy_per_atom": -5.0471521198780485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1241.59942149,
"band_gap": 2.6511,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.941000Z",
"spacegroup": 2
},
{
"id": "mp-1340532",
"created_at": "2022-09-04T14:44:19.431076Z",
"structure_string": "Fe7 O3 F9\n1.0\n-5.494668 0.000000 0.000000\n2.666116 5.044089 0.000000\n-0.078325 -2.557649 -8.764371\nFe O F\n7 3 9\ndirect\n0.211817 0.362631 0.071045 Fe\n0.035936 0.377406 0.665047 Fe\n0.477902 0.135784 0.814589 Fe\n0.320509 0.140413 0.431535 Fe\n0.490204 0.897169 0.174244 Fe\n0.949516 0.626847 0.315946 Fe\n0.780046 0.911099 0.585127 Fe\n0.181676 0.103430 0.621496 O\n0.249914 0.016726 0.235053 O\n0.754595 0.275714 0.475675 O\n0.197753 0.466199 0.276936 F\n0.248241 0.776388 0.969345 F\n0.351482 0.726362 0.548305 F\n0.280094 0.345902 0.867917 F\n0.632426 0.629114 0.143247 F\n0.720292 0.971830 0.770511 F\n0.768194 0.202158 0.019738 F\n0.778625 0.533560 0.699711 F\n0.787187 0.864522 0.384484 F\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.169288485636552,
"density_atomic": 0.07821835001141748,
"volume": 242.90975196007818,
"volume_molar": 7.699140622527772,
"formula_full": "Fe7 O3 F9",
"formula_reduced": "Fe7(OF3)3",
"formula_anonymous": "A3B7C9",
"energy": -121.45459845,
"energy_per_atom": -6.392347286842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.44359845,
"band_gap": 0.2632999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0010083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.266000Z",
"spacegroup": 1
},
{
"id": "mp-2434",
"created_at": "2022-09-04T14:44:19.439744Z",
"structure_string": "Sr1 Tl1\n1.0\n4.116750 0.000000 0.000000\n0.000000 4.116750 0.000000\n0.000000 0.000000 4.116750\nSr Tl\n1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Tl\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sr",
"Tl"
],
"chemical_system": "Sr-Tl",
"density": 6.9498170868687685,
"density_atomic": 0.028665961492791558,
"volume": 69.76915811817186,
"volume_molar": 21.007984544716383,
"formula_full": "Sr1 Tl1",
"formula_reduced": "SrTl",
"formula_anonymous": "AB",
"energy": -4.91307587,
"energy_per_atom": -2.456537935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.91307587,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002336,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.424000Z",
"spacegroup": 221
},
{
"id": "mp-1044668",
"created_at": "2022-09-04T14:44:19.441286Z",
"structure_string": "Zn6 Cu12 O24\n1.0\n5.947982 0.000427 -0.000604\n2.974361 5.150319 -0.000486\n8.920858 5.150222 14.533978\nZn Cu O\n6 12 24\ndirect\n0.121613 0.121706 0.045046 Zn\n0.123934 0.124085 0.375999 Zn\n0.500124 0.500001 0.999839 Zn\n0.123346 0.123273 0.710007 Zn\n0.877515 0.877345 0.289269 Zn\n0.874794 0.874831 0.625194 Zn\n0.000027 0.500047 0.166661 Cu\n0.500054 0.500042 0.166606 Cu\n0.999815 0.500102 0.500010 Cu\n0.500082 0.000020 0.166640 Cu\n0.498446 0.498381 0.334849 Cu\n0.500054 0.500103 0.499984 Cu\n0.000133 0.499493 0.833621 Cu\n0.500072 0.999805 0.500021 Cu\n0.499493 0.000151 0.833607 Cu\n0.500828 0.500841 0.665879 Cu\n0.499607 0.499626 0.833557 Cu\n0.876737 0.876633 0.956588 Cu\n0.253114 0.253591 0.092498 O\n0.259123 0.259229 0.241034 O\n0.252942 0.715768 0.092669 O\n0.715783 0.253291 0.092598 O\n0.289999 0.737966 0.244634 O\n0.261001 0.261005 0.420291 O\n0.738334 0.289934 0.244573 O\n0.744718 0.744490 0.088466 O\n0.261354 0.717250 0.420094 O\n0.260201 0.260292 0.572825 O\n0.738477 0.737992 0.244644 O\n0.717177 0.261382 0.420104 O\n0.282589 0.739088 0.579645 O\n0.261844 0.261282 0.754378 O\n0.739137 0.282630 0.579609 O\n0.740679 0.740654 0.426240 O\n0.259066 0.258705 0.908001 O\n0.261415 0.713933 0.754226 O\n0.739453 0.739418 0.579509 O\n0.713804 0.261095 0.754292 O\n0.277639 0.749538 0.908200 O\n0.737958 0.738356 0.761635 O\n0.749127 0.277531 0.908274 O\n0.748391 0.749098 0.908182 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-O-Zn",
"density": 5.7396117374859275,
"density_atomic": 0.09432926675616664,
"volume": 445.24887603087734,
"volume_molar": 6.384170011166033,
"formula_full": "Zn6 Cu12 O24",
"formula_reduced": "Zn(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -220.57295391,
"energy_per_atom": -5.251736997857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.08495391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.7575993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.173000Z",
"spacegroup": 156
},
{
"id": "mp-763481",
"created_at": "2022-09-04T14:44:17.424492Z",
"structure_string": "Nb8 Co4 O24\n1.0\n4.829102 0.000070 -0.000356\n-0.000751 -4.828304 9.210726\n-0.000141 -9.659301 -0.001406\nNb Co O\n8 4 24\ndirect\n0.999978 0.002623 0.498697 Nb\n0.999986 0.002760 0.998624 Nb\n0.000023 0.664043 0.167975 Nb\n0.000014 0.663906 0.668048 Nb\n0.499970 0.163966 0.167836 Nb\n0.499935 0.163965 0.668168 Nb\n0.500066 0.502702 0.998502 Nb\n0.500026 0.502700 0.498835 Nb\n0.999999 0.333336 0.333327 Co\n0.500000 0.833336 0.833327 Co\n0.999999 0.333336 0.833327 Co\n0.500001 0.833336 0.333327 Co\n0.190152 0.833360 0.678375 O\n0.190160 0.833333 0.178393 O\n0.310063 0.333332 0.178264 O\n0.309657 0.333336 0.678507 O\n0.690331 0.333323 0.988158 O\n0.689923 0.333329 0.488400 O\n0.809863 0.833299 0.988290 O\n0.809855 0.833326 0.488272 O\n0.203563 0.158460 0.022596 O\n0.203850 0.158127 0.522862 O\n0.203368 0.508180 0.847631 O\n0.203558 0.508442 0.347563 O\n0.296515 0.008267 0.347602 O\n0.296425 0.008399 0.847660 O\n0.296378 0.658383 0.022592 O\n0.296306 0.658231 0.522788 O\n0.703706 0.008438 0.143881 O\n0.703632 0.008286 0.644078 O\n0.703572 0.658271 0.819006 O\n0.703484 0.658403 0.319065 O\n0.796444 0.158226 0.319103 O\n0.796633 0.158490 0.819036 O\n0.796138 0.508541 0.143808 O\n0.796426 0.508210 0.644073 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Nb-O",
"density": 5.2673979925192995,
"density_atomic": 0.08378445040907602,
"volume": 429.6740006556189,
"volume_molar": 7.187659202390192,
"formula_full": "Nb8 Co4 O24",
"formula_reduced": "Nb2CoO6",
"formula_anonymous": "AB2C6",
"energy": -323.36630587,
"energy_per_atom": -8.982397385277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.32630587,
"band_gap": 1.9055,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.58e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.410000Z",
"spacegroup": 136
}
]
}