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=total_magnetization&page=35",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=33",
"results": [
{
"id": "mp-1034637",
"created_at": "2022-09-04T14:47:07.288294Z",
"structure_string": "Cs1 Na1 Mg14 O15\n1.0\n8.557319 0.000000 0.000000\n0.000000 8.870467 0.000000\n0.000000 0.000000 4.425278\nCs Na Mg O\n1 1 14 15\ndirect\n0.401250 0.500000 0.000000 Cs\n0.998478 0.000000 0.000000 Na\n0.975934 0.500000 0.000000 Mg\n0.510089 0.000000 0.000000 Mg\n0.002482 0.246157 0.500000 Mg\n0.002482 0.753843 0.500000 Mg\n0.509347 0.240932 0.500000 Mg\n0.509347 0.759068 0.500000 Mg\n0.252766 0.000000 0.500000 Mg\n0.230614 0.500000 0.500000 Mg\n0.760036 0.000000 0.500000 Mg\n0.745440 0.500000 0.500000 Mg\n0.250425 0.216060 0.000000 Mg\n0.250425 0.783940 0.000000 Mg\n0.746224 0.250133 0.000000 Mg\n0.746224 0.749867 0.000000 Mg\n0.263674 0.000000 0.000000 O\n0.745394 0.000000 0.000000 O\n0.751155 0.500000 0.000000 O\n0.255768 0.260251 0.500000 O\n0.255768 0.739749 0.500000 O\n0.757021 0.248052 0.500000 O\n0.757021 0.751948 0.500000 O\n0.011279 0.000000 0.500000 O\n0.003307 0.500000 0.500000 O\n0.499987 0.000000 0.500000 O\n0.513104 0.500000 0.500000 O\n0.020504 0.275835 -0.000000 O\n0.020504 0.724165 -0.000000 O\n0.501976 0.226781 0.000000 O\n0.501976 0.773219 0.000000 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Mg",
"O"
],
"chemical_system": "Cs-Mg-Na-O",
"density": 3.6391027572010914,
"density_atomic": 0.09228623504788695,
"volume": 335.9114171676223,
"volume_molar": 6.52550270024033,
"formula_full": "Cs1 Na1 Mg14 O15",
"formula_reduced": "CsNaMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -180.85286222,
"energy_per_atom": -5.833963297419355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.54786222,
"band_gap": 4.1859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.597000Z",
"spacegroup": 25
},
{
"id": "mp-762644",
"created_at": "2022-09-04T14:48:04.137746Z",
"structure_string": "Li6 Fe6 Si6 O24\n1.0\n-2.706584 4.687930 0.000001\n-0.000001 0.000007 24.234837\n5.413166 -0.000002 0.000000\nLi Fe Si O\n6 6 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.166666 0.000000 Li\n0.000000 0.666667 0.000000 Li\n0.000000 0.333334 0.000000 Li\n0.000000 0.833334 0.000000 Li\n0.499999 0.916667 0.999999 Fe\n0.499999 0.583333 0.499999 Fe\n0.000001 0.250000 0.499999 Fe\n0.500001 0.416667 0.000002 Fe\n0.500000 0.083333 0.500001 Fe\n0.999999 0.750000 0.500000 Fe\n0.500000 0.166666 0.000000 Si\n0.500000 0.666668 0.000000 Si\n0.500000 0.333334 0.500000 Si\n0.500000 0.833332 0.500000 Si\n0.000000 0.000001 0.500000 Si\n0.000000 0.499999 0.500000 Si\n0.788212 0.203887 0.185069 O\n0.788220 0.703898 0.185091 O\n0.814909 0.462769 0.211779 O\n0.814931 0.962780 0.211788 O\n0.396871 0.129436 0.185093 O\n0.396860 0.629447 0.185070 O\n0.396871 0.370564 0.211779 O\n0.396860 0.870553 0.211789 O\n0.814908 0.037231 0.603128 O\n0.814931 0.537220 0.603140 O\n0.788211 0.296113 0.603141 O\n0.788219 0.796103 0.603127 O\n0.211789 0.296113 0.396859 O\n0.211781 0.796103 0.396873 O\n0.185092 0.037231 0.396872 O\n0.185069 0.537220 0.396860 O\n0.603129 0.370564 0.788222 O\n0.603141 0.870553 0.788211 O\n0.603128 0.129436 0.814907 O\n0.603141 0.629447 0.814931 O\n0.185092 0.462769 0.788221 O\n0.185069 0.962780 0.788212 O\n0.211788 0.203887 0.814931 O\n0.211780 0.703898 0.814909 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.5089537082880096,
"density_atomic": 0.06829309835079478,
"volume": 614.9962589815815,
"volume_molar": 8.818081043953567,
"formula_full": "Li6 Fe6 Si6 O24",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -319.00362131,
"energy_per_atom": -7.595324316904763,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.97962131,
"band_gap": 2.6683000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.790000Z",
"spacegroup": 181
},
{
"id": "mp-1523046",
"created_at": "2022-09-04T14:47:07.954163Z",
"structure_string": "Sr2 Hf1 Ti1 O6\n1.0\n0.000000 -4.042582 -4.042582\n4.042582 -0.000000 -4.042582\n4.042582 -4.042582 0.000000\nSr Hf Ti O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.744058 0.255942 0.255942 O\n0.255942 0.744058 0.744058 O\n0.744058 0.255942 0.744058 O\n0.255942 0.744058 0.255942 O\n0.744058 0.744058 0.255942 O\n0.255942 0.255942 0.744058 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-O-Sr-Ti",
"density": 6.253414255409997,
"density_atomic": 0.07568215512843161,
"volume": 132.13154386301676,
"volume_molar": 7.957147559792011,
"formula_full": "Sr2 Hf1 Ti1 O6",
"formula_reduced": "Sr2HfTiO6",
"formula_anonymous": "ABC2D6",
"energy": -87.52828999,
"energy_per_atom": -8.752828999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.40628999,
"band_gap": 2.4253,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.268000Z",
"spacegroup": 225
},
{
"id": "mp-1244902",
"created_at": "2022-09-04T14:47:15.065224Z",
"structure_string": "Ca50 O50\n1.0\n11.430760 -0.268584 0.737986\n-0.316506 12.535700 0.575841\n0.770309 0.543443 11.645577\nCa O\n50 50\ndirect\n0.551304 0.029357 0.267036 Ca\n0.225970 0.957071 0.703555 Ca\n0.294267 0.060987 0.932219 Ca\n0.188171 0.468000 0.837339 Ca\n0.507738 0.830820 0.082752 Ca\n0.598720 0.873041 0.488242 Ca\n0.225592 0.175567 0.410588 Ca\n0.297519 0.921170 0.445720 Ca\n0.479466 0.521221 0.798000 Ca\n0.909104 0.789492 0.001500 Ca\n0.447407 0.565035 0.067628 Ca\n0.410492 0.704924 0.313014 Ca\n0.318987 0.395710 0.548659 Ca\n0.685979 0.385562 0.529945 Ca\n0.492411 0.112807 0.530534 Ca\n0.992078 0.577439 0.983793 Ca\n0.121202 0.696771 0.472515 Ca\n0.740010 0.181510 0.715621 Ca\n0.502576 0.910488 0.762771 Ca\n0.996806 0.939240 0.528494 Ca\n0.955667 0.341946 0.090651 Ca\n0.360204 0.736677 0.645821 Ca\n0.483447 0.403354 0.329127 Ca\n0.024173 0.744300 0.742027 Ca\n0.272651 0.362436 0.081885 Ca\n0.703198 0.540103 0.105010 Ca\n0.710293 0.765988 0.227809 Ca\n0.796685 0.081820 0.085190 Ca\n0.763395 0.489447 0.815776 Ca\n0.987654 0.413093 0.572564 Ca\n0.573639 0.070566 0.946941 Ca\n0.061674 0.376254 0.329460 Ca\n0.455583 0.265089 0.769827 Ca\n0.242854 0.871510 0.131031 Ca\n0.649285 0.721074 0.844208 Ca\n0.149777 0.627311 0.198625 Ca\n0.838109 0.111797 0.420412 Ca\n0.051548 0.164158 0.652713 Ca\n0.980617 0.865092 0.234003 Ca\n0.797039 0.947798 0.774947 Ca\n0.707320 0.284728 0.240506 Ca\n0.875054 0.275227 0.890204 Ca\n0.579979 0.593579 0.465401 Ca\n0.376506 0.150680 0.158276 Ca\n0.030076 0.034547 0.929095 Ca\n0.282211 0.717899 0.921051 Ca\n0.781651 0.703743 0.582340 Ca\n0.577119 0.326635 0.004048 Ca\n0.047062 0.123023 0.191653 Ca\n0.857068 0.555833 0.332994 Ca\n0.387074 0.090599 0.355396 O\n0.078852 0.761785 0.092918 O\n0.160064 0.039987 0.538827 O\n0.848924 0.658045 0.864999 O\n0.323861 0.503380 0.952065 O\n0.761973 0.371107 0.062956 O\n0.971607 0.998925 0.347004 O\n0.458517 0.700606 0.799791 O\n0.971923 0.895554 0.827231 O\n0.989393 0.424184 0.902264 O\n0.640630 0.325869 0.803859 O\n0.448557 0.386523 0.150468 O\n0.191410 0.236445 0.232079 O\n0.314211 0.897835 0.860417 O\n0.142179 0.311964 0.508781 O\n0.474818 0.730689 0.487297 O\n0.775488 0.100142 0.887538 O\n0.546935 0.857783 0.271586 O\n0.539032 0.101165 0.746593 O\n0.684633 0.836130 0.664663 O\n0.649927 0.062955 0.417364 O\n0.424316 0.934940 0.588760 O\n0.399233 0.222209 0.967162 O\n0.910085 0.287133 0.701875 O\n0.571277 0.660027 0.164895 O\n0.170466 0.105703 0.792137 O\n0.875304 0.066449 0.611822 O\n0.622816 0.884882 0.914808 O\n0.346866 0.417600 0.722617 O\n0.670342 0.454254 0.335803 O\n0.221387 0.799293 0.323946 O\n0.140323 0.011116 0.079443 O\n0.141089 0.638445 0.835193 O\n0.871915 0.379525 0.446296 O\n0.091496 0.460864 0.142815 O\n0.681649 0.537240 0.632036 O\n0.966263 0.177216 0.020441 O\n0.607527 0.535574 0.933593 O\n0.337979 0.711042 0.108318 O\n0.963030 0.757096 0.563770 O\n0.393003 0.530334 0.412758 O\n0.055511 0.555847 0.382463 O\n0.489719 0.299513 0.515669 O\n0.613329 0.160170 0.122482 O\n0.195381 0.803611 0.602282 O\n0.840421 0.908075 0.125861 O\n0.750653 0.700482 0.399948 O\n0.880190 0.221090 0.251110 O\n0.415454 0.991394 0.083700 O\n0.853133 0.638046 0.145722 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ca",
"O"
],
"chemical_system": "Ca-O",
"density": 2.810222638124236,
"density_atomic": 0.060357849328146855,
"volume": 1656.7853413121315,
"volume_molar": 9.977394534486299,
"formula_full": "Ca50 O50",
"formula_reduced": "CaO",
"formula_anonymous": "AB",
"energy": -647.1697993600001,
"energy_per_atom": -6.4716979936,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -612.81979936,
"band_gap": 2.1337,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.090000Z",
"spacegroup": 1
},
{
"id": "mp-755709",
"created_at": "2022-09-04T14:47:07.303892Z",
"structure_string": "Li4 Fe4 O8\n1.0\n-2.984830 5.169649 -0.000017\n-5.976671 -0.004237 0.005988\n2.984833 1.723328 4.873967\nLi Fe O\n4 4 8\ndirect\n0.500001 0.499999 0.499999 Li\n0.500001 0.999999 0.999997 Li\n0.500001 0.000000 0.500000 Li\n0.000001 0.499999 0.499999 Li\n0.000003 0.499996 0.000000 Fe\n0.499996 0.500009 0.000006 Fe\n0.999996 0.000001 0.500005 Fe\n0.999997 0.999999 0.999998 Fe\n0.242871 0.514253 0.771386 O\n0.242867 0.985749 0.242876 O\n0.228613 0.014255 0.757131 O\n0.242877 0.514251 0.242865 O\n0.757123 0.485748 0.757133 O\n0.771388 0.985744 0.242868 O\n0.757133 0.014253 0.757123 O\n0.757131 0.485746 0.228613 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.175529534303377,
"density_atomic": 0.10611670483791483,
"volume": 150.77739197083795,
"volume_molar": 5.675016736713,
"formula_full": "Li4 Fe4 O8",
"formula_reduced": "LiFeO2",
"formula_anonymous": "ABC2",
"energy": -112.1979878,
"energy_per_atom": -7.0123742375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.6779878,
"band_gap": 1.6166999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.037000Z",
"spacegroup": 227
},
{
"id": "mp-1180596",
"created_at": "2022-09-04T14:47:13.844646Z",
"structure_string": "Li4 C1 O4\n1.0\n2.798784 3.805383 0.000000\n-2.798784 3.805383 0.000000\n0.000000 1.716001 4.273206\nLi C O\n4 1 4\ndirect\n0.647778 0.647778 0.530163 Li\n0.136927 0.650577 0.055978 Li\n0.650577 0.136927 0.055978 Li\n0.241416 0.241416 0.706091 Li\n0.041328 0.041328 0.438505 C\n0.225120 0.225120 0.187699 O\n0.819191 0.232523 0.626631 O\n0.232523 0.819191 0.626631 O\n0.902669 0.902669 0.314114 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 1.8931235524750434,
"density_atomic": 0.09887600893219292,
"volume": 91.02309141717087,
"volume_molar": 6.090598543606121,
"formula_full": "Li4 C1 O4",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -54.62646968,
"energy_per_atom": -6.069607742222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.87846968,
"band_gap": 4.0021,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.160000Z",
"spacegroup": 8
},
{
"id": "mp-1391176",
"created_at": "2022-09-04T14:47:20.851600Z",
"structure_string": "Si3 O12\n1.0\n4.995797 0.000000 0.000000\n-2.491299 4.430334 0.000000\n-0.472072 -2.428938 10.456093\nSi O\n3 12\ndirect\n0.075140 0.655965 0.343370 Si\n0.273202 0.615036 0.993907 Si\n0.584849 0.605358 0.453225 Si\n0.444702 0.719670 0.586913 O\n0.191646 0.821759 0.170417 O\n0.709464 0.367071 0.387043 O\n0.211227 0.286828 0.982189 O\n0.367871 0.624772 0.359176 O\n0.713223 0.324246 0.714803 O\n0.601939 0.212866 0.828240 O\n0.403293 0.820340 0.848605 O\n0.959907 0.609172 0.103334 O\n0.369293 0.400494 0.606224 O\n0.976981 0.891165 0.407363 O\n0.483932 0.835260 0.098523 O\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.982164048355449,
"density_atomic": 0.0648157529054359,
"volume": 231.42522191919176,
"volume_molar": 9.2911684120774,
"formula_full": "Si3 O12",
"formula_reduced": "SiO4",
"formula_anonymous": "AB4",
"energy": -83.45761026,
"energy_per_atom": -5.563840684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.52561026,
"band_gap": 0.1484,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.648000Z",
"spacegroup": 1
},
{
"id": "mp-753931",
"created_at": "2022-09-04T14:47:55.225727Z",
"structure_string": "Li14 Mn2 O6 F6\n1.0\n-5.519564 0.000000 0.000000\n2.755363 5.414296 0.000000\n-0.507298 -2.530931 -9.428674\nLi Mn O F\n14 2 6 6\ndirect\n0.529089 0.366804 0.746636 Li\n0.532505 0.348688 0.058043 Li\n0.562811 0.090690 0.207085 Li\n0.913628 0.940688 0.316222 Li\n0.947421 0.603238 0.443576 Li\n0.003375 0.632175 0.753727 Li\n0.003844 0.631529 0.099581 Li\n0.988458 0.357339 0.885133 Li\n0.051905 0.367246 0.238977 Li\n0.028712 0.354599 0.551591 Li\n0.018116 0.034449 0.673617 Li\n0.454218 0.999286 0.820362 Li\n0.451331 0.652690 0.951392 Li\n0.496812 0.644180 0.602652 Li\n0.017631 0.016524 0.991416 Mn\n0.521663 0.026847 0.509882 Mn\n0.299916 0.268391 0.885094 O\n0.805807 0.220662 0.377985 O\n0.791725 0.244609 0.702292 O\n0.818078 0.247743 0.059408 O\n0.172520 0.748394 0.939848 O\n0.220097 0.752308 0.604696 O\n0.283138 0.206313 0.198762 F\n0.317509 0.282133 0.574147 F\n0.143102 0.737939 0.289314 F\n0.759670 0.793458 0.482636 F\n0.698347 0.736267 0.782070 F\n0.697909 0.724454 0.121226 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.457684905697686,
"density_atomic": 0.0993712248207644,
"volume": 281.77171057822346,
"volume_molar": 6.060246083171581,
"formula_full": "Li14 Mn2 O6 F6",
"formula_reduced": "Li7Mn(OF)3",
"formula_anonymous": "AB3C3D7",
"energy": -149.25744068999998,
"energy_per_atom": -5.330622881785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.02744069,
"band_gap": 2.7495,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.247000Z",
"spacegroup": 1
},
{
"id": "mp-1028357",
"created_at": "2022-09-04T14:47:56.566264Z",
"structure_string": "Mg14 Ni1 Sb1\n1.0\n6.246886 -0.031508 0.000000\n-3.150729 5.457223 0.000000\n0.000000 0.000000 10.263583\nMg Ni Sb\n14 1 1\ndirect\n0.168425 0.334212 0.625000 Mg\n0.169276 0.834638 0.625000 Mg\n0.672877 0.337341 0.125000 Mg\n0.665042 0.331119 0.625000 Mg\n0.672877 0.835535 0.125000 Mg\n0.665042 0.833922 0.625000 Mg\n0.328991 0.173190 0.363130 Mg\n0.328991 0.173190 0.886870 Mg\n0.328991 0.655802 0.363130 Mg\n0.328991 0.655802 0.886870 Mg\n0.841818 0.170910 0.365472 Mg\n0.841818 0.170910 0.884528 Mg\n0.830876 0.665438 0.380060 Mg\n0.830876 0.665438 0.869940 Mg\n0.164373 0.332186 0.125000 Ni\n0.160735 0.830367 0.125000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"Sb"
],
"chemical_system": "Mg-Ni-Sb",
"density": 2.4784972268762586,
"density_atomic": 0.04586191956398055,
"volume": 348.8733169504363,
"volume_molar": 13.131026388022633,
"formula_full": "Mg14 Ni1 Sb1",
"formula_reduced": "Mg14NiSb",
"formula_anonymous": "ABC14",
"energy": -32.71421797,
"energy_per_atom": -2.044638623125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.52221797,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.451000Z",
"spacegroup": 38
},
{
"id": "mp-642824",
"created_at": "2022-09-04T14:47:25.558592Z",
"structure_string": "S3 F18\n1.0\n4.866649 0.000000 0.000000\n0.636069 8.171085 0.000000\n0.643958 3.955082 7.170331\nS F\n3 18\ndirect\n0.000000 0.000000 0.000000 S\n0.408903 0.668935 0.668444 S\n0.591097 0.331065 0.331556 S\n0.120301 0.902068 0.202375 F\n0.879699 0.097932 0.797625 F\n0.878246 0.807504 0.043161 F\n0.121754 0.192496 0.956839 F\n0.720819 0.053704 0.080455 F\n0.279181 0.946296 0.919545 F\n0.229451 0.587639 0.859978 F\n0.770549 0.412361 0.140022 F\n0.588037 0.750270 0.476976 F\n0.411963 0.249730 0.523024 F\n0.193549 0.596005 0.584431 F\n0.806451 0.403995 0.415569 F\n0.623721 0.740972 0.752968 F\n0.376279 0.259028 0.247032 F\n0.235968 0.862978 0.594037 F\n0.764032 0.137022 0.405963 F\n0.581118 0.474405 0.742925 F\n0.418882 0.525595 0.257075 F\n",
"nsites": 21,
"nelements": 2,
"elements": [
"S",
"F"
],
"chemical_system": "F-S",
"density": 2.5517555657956215,
"density_atomic": 0.07364959071201403,
"volume": 285.1339674393383,
"volume_molar": 8.17674708274739,
"formula_full": "S3 F18",
"formula_reduced": "SF6",
"formula_anonymous": "AB6",
"energy": -90.88520271,
"energy_per_atom": -4.327866795714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.56920271,
"band_gap": 5.9607,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.113000Z",
"spacegroup": 2
},
{
"id": "mp-1020594",
"created_at": "2022-09-04T14:48:00.083959Z",
"structure_string": "Zn8 Si4 O16\n1.0\n5.142864 0.000000 0.000000\n0.000000 6.743913 0.000000\n0.000000 0.000000 10.435498\nZn Si O\n8 4 16\ndirect\n0.674034 0.999367 0.655626 Zn\n0.825966 0.500633 0.155626 Zn\n0.325966 0.499367 0.344374 Zn\n0.174034 0.000633 0.844374 Zn\n0.325966 0.000633 0.344374 Zn\n0.174034 0.499367 0.844374 Zn\n0.674034 0.500633 0.655626 Zn\n0.825966 0.999367 0.155626 Zn\n0.176534 0.250000 0.593018 Si\n0.323466 0.250000 0.093018 Si\n0.823466 0.750000 0.406982 Si\n0.676534 0.750000 0.906982 Si\n0.857779 0.250000 0.612045 O\n0.642221 0.250000 0.112045 O\n0.142221 0.750000 0.387955 O\n0.357779 0.750000 0.887955 O\n0.235940 0.250000 0.941418 O\n0.264060 0.250000 0.441418 O\n0.764060 0.750000 0.058582 O\n0.735940 0.750000 0.558582 O\n0.294214 0.050631 0.663964 O\n0.205786 0.449369 0.163964 O\n0.705786 0.550631 0.336036 O\n0.794214 0.949369 0.836036 O\n0.705786 0.949369 0.336036 O\n0.794214 0.550631 0.836036 O\n0.294214 0.449369 0.663964 O\n0.205786 0.050631 0.163964 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-Zn",
"density": 4.090638697520787,
"density_atomic": 0.07736202930492696,
"volume": 361.9346629292306,
"volume_molar": 7.78436245029636,
"formula_full": "Zn8 Si4 O16",
"formula_reduced": "Zn2SiO4",
"formula_anonymous": "AB2C4",
"energy": -179.18405183,
"energy_per_atom": -6.399430422499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.19205183,
"band_gap": 2.677,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.624000Z",
"spacegroup": 62
},
{
"id": "mp-1025933",
"created_at": "2022-09-04T14:39:39.084704Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n1.674834 -2.900897 0.000000\n1.674834 2.900897 0.000000\n0.000000 0.000000 31.037961\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.666667 0.333333 0.517295 Te\n0.666667 0.333333 0.639466 Te\n0.333333 0.666667 0.115651 Mo\n0.333333 0.666667 0.578401 Mo\n0.666667 0.333333 0.346902 W\n0.333333 0.666667 0.400831 Se\n0.333333 0.666667 0.292990 Se\n0.666667 0.333333 0.066839 S\n0.666667 0.333333 0.164466 S\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.69629746929378,
"density_atomic": 0.029841129205743753,
"volume": 301.5971660438272,
"volume_molar": 20.180673185922437,
"formula_full": "Te2 Mo2 W1 Se2 S2",
"formula_reduced": "Te2Mo2W(SeS)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -63.60961817,
"energy_per_atom": -7.067735352222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.81561817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.408000Z",
"spacegroup": 156
}
]
}