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=updated_at&page=10129",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=10127",
"results": [
{
"id": "mp-684785",
"created_at": "2022-09-04T14:46:58.289962Z",
"structure_string": "Ba2 Yb2 Al4 Si4 N10 O4\n1.0\n6.069501 0.000000 0.000000\n-2.769756 6.992467 0.000000\n-0.507642 -0.560745 8.077177\nBa Yb Al Si N O\n2 2 4 4 10 4\ndirect\n0.350185 0.592647 0.752020 Ba\n0.696629 0.338471 0.193507 Ba\n0.334673 0.748765 0.388866 Yb\n0.770793 0.414694 0.787042 Yb\n0.730337 0.916399 0.067808 Al\n0.152384 0.290122 0.029028 Al\n0.099555 0.763086 0.065013 Al\n0.800332 0.693258 0.467990 Al\n0.377525 0.019149 0.704275 Si\n0.771436 0.085300 0.471602 Si\n0.319639 0.269994 0.439158 Si\n0.877087 0.950054 0.782888 Si\n0.700917 0.876409 0.590163 N\n0.842513 0.756327 0.901776 N\n0.131753 0.074868 0.688525 N\n0.083935 0.202736 0.576109 N\n0.846187 0.123602 0.923093 N\n0.025761 0.969679 0.187718 N\n0.993728 0.795642 0.286865 N\n0.520136 0.162111 0.543634 N\n0.486068 0.504814 0.426513 N\n0.186401 0.172331 0.238277 N\n0.429721 0.353246 0.941509 O\n0.424991 0.837991 0.108141 O\n0.063895 0.504528 0.018551 O\n0.983420 0.583775 0.561129 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Ba",
"Yb",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 5.062326091688118,
"density_atomic": 0.0758455902135478,
"volume": 342.80173609033096,
"volume_molar": 7.940001182724405,
"formula_full": "Ba2 Yb2 Al4 Si4 N10 O4",
"formula_reduced": "BaYbAl2Si2N5O2",
"formula_anonymous": "ABC2D2E2F5",
"energy": -183.40271086,
"energy_per_atom": -7.053950417692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.04471086,
"band_gap": 1.6482,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.313000Z",
"spacegroup": 1
},
{
"id": "mp-1299294",
"created_at": "2022-09-04T14:46:36.781241Z",
"structure_string": "Sr4 Ni4 O12\n1.0\n-2.741877 -2.752653 -3.896080\n-2.740235 2.754101 -3.898257\n8.333917 2.757364 -3.952549\nSr Ni O\n4 4 12\ndirect\n0.750020 0.374996 0.374965 Sr\n0.249569 0.625119 0.624628 Sr\n0.750069 0.874974 0.875069 Sr\n0.250429 0.124878 0.125386 Sr\n0.001265 0.749386 0.251919 Ni\n0.498800 0.000579 0.498145 Ni\n0.003848 0.248514 0.755892 Ni\n0.496058 0.501527 0.994015 Ni\n0.249995 0.875007 0.375023 O\n0.745008 0.124736 0.618375 O\n0.249950 0.375028 0.874987 O\n0.755070 0.625286 0.131614 O\n0.743415 0.629024 0.617702 O\n0.249950 0.875016 0.874986 O\n0.756664 0.120892 0.132294 O\n0.249973 0.375008 0.375019 O\n0.749971 0.875009 0.374981 O\n0.248322 0.125644 0.617812 O\n0.749928 0.375033 0.874969 O\n0.251696 0.624346 0.132217 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Ni",
"O"
],
"chemical_system": "Ni-O-Sr",
"density": 5.4119978851391926,
"density_atomic": 0.08386481576085411,
"volume": 238.47903102811648,
"volume_molar": 7.1807714657986255,
"formula_full": "Sr4 Ni4 O12",
"formula_reduced": "SrNiO3",
"formula_anonymous": "ABC3",
"energy": -124.38998953,
"energy_per_atom": -6.219499476499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.98198953,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.003407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.315000Z",
"spacegroup": 166
},
{
"id": "mp-1206897",
"created_at": "2022-09-04T14:46:59.613283Z",
"structure_string": "Pr2 Se2 F1\n1.0\n3.268646 0.000000 0.000000\n0.000000 3.268646 0.000000\n0.000000 0.000000 13.920753\nPr Se F\n2 2 1\ndirect\n0.500000 0.500000 0.168906 Pr\n0.500000 0.500000 0.831094 Pr\n0.500000 0.500000 0.630261 Se\n0.500000 0.500000 0.369739 Se\n0.500000 0.500000 0.000000 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pr",
"Se",
"F"
],
"chemical_system": "F-Pr-Se",
"density": 5.121665867677133,
"density_atomic": 0.03361797114136485,
"volume": 148.7299747797037,
"volume_molar": 17.913456867092513,
"formula_full": "Pr2 Se2 F1",
"formula_reduced": "Pr2Se2F",
"formula_anonymous": "AB2C2",
"energy": -22.51935504,
"energy_per_atom": -4.503871008,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.05735504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.319000Z",
"spacegroup": 123
},
{
"id": "mp-531291",
"created_at": "2022-09-04T14:46:39.688010Z",
"structure_string": "Ta16 Cu9 O48\n1.0\n0.000000 7.602834 7.615794\n7.582489 0.000000 7.615794\n7.582489 7.602834 0.000000\nTa Cu O\n16 9 48\ndirect\n0.624719 0.123172 0.629165 Ta\n0.377056 0.370835 0.876828 Ta\n0.629165 0.622944 0.624719 Ta\n0.630170 0.120924 0.123308 Ta\n0.622944 0.629165 0.123172 Ta\n0.120924 0.630170 0.125599 Ta\n0.369830 0.879076 0.876692 Ta\n0.370835 0.377056 0.375281 Ta\n0.125599 0.123308 0.120924 Ta\n0.123172 0.624719 0.622944 Ta\n0.876692 0.874401 0.369830 Ta\n0.375281 0.876828 0.370835 Ta\n0.123308 0.125599 0.630170 Ta\n0.876828 0.375281 0.377056 Ta\n0.874401 0.876692 0.879076 Ta\n0.879076 0.369830 0.874401 Ta\n0.500000 0.000000 0.500000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750252 0.249748 0.750252 Cu\n0.000000 0.500000 0.000000 Cu\n0.250000 0.250000 0.250000 Cu\n0.249748 0.750252 0.249748 Cu\n0.500000 0.500000 0.500000 Cu\n0.251412 0.748588 0.748588 Cu\n0.748588 0.251412 0.251412 Cu\n0.687100 0.811657 0.498665 O\n0.498665 0.002578 0.687100 O\n0.688176 0.499825 0.311824 O\n0.494423 0.201536 0.798464 O\n0.700080 0.994571 0.005429 O\n0.499825 0.688176 0.500175 O\n0.562428 0.437572 0.756995 O\n0.744131 0.255869 0.938817 O\n0.188343 0.312900 0.997422 O\n0.501335 0.997422 0.312900 O\n0.437446 0.253279 0.063017 O\n0.746721 0.562554 0.753743 O\n0.255415 0.562854 0.935918 O\n0.744585 0.437146 0.064082 O\n0.437146 0.744585 0.754187 O\n0.562854 0.255415 0.245813 O\n0.562554 0.746721 0.936983 O\n0.253279 0.437446 0.246257 O\n0.997422 0.501335 0.188343 O\n0.312900 0.188343 0.501335 O\n0.437572 0.562428 0.243005 O\n0.255869 0.744131 0.061183 O\n0.202248 0.002920 0.797752 O\n0.500175 0.311824 0.499825 O\n0.994571 0.700080 0.299920 O\n0.299920 0.005429 0.994571 O\n0.201536 0.494423 0.505577 O\n0.505577 0.798464 0.201536 O\n0.002920 0.202248 0.997080 O\n0.311824 0.500175 0.688176 O\n0.061183 0.938817 0.255869 O\n0.243005 0.756995 0.437572 O\n0.002578 0.498665 0.811657 O\n0.936983 0.753743 0.562554 O\n0.246257 0.063017 0.253279 O\n0.754187 0.064082 0.437146 O\n0.245813 0.935918 0.562854 O\n0.064082 0.754187 0.744585 O\n0.935918 0.245813 0.255415 O\n0.063017 0.246257 0.437446 O\n0.753743 0.936983 0.746721 O\n0.811657 0.687100 0.002578 O\n0.756995 0.243005 0.562428 O\n0.938817 0.061183 0.744131 O\n0.997080 0.797752 0.002920 O\n0.005429 0.299920 0.700080 O\n0.798464 0.505577 0.494423 O\n0.797752 0.997080 0.202248 O\n",
"nsites": 73,
"nelements": 3,
"elements": [
"Ta",
"Cu",
"O"
],
"chemical_system": "Cu-O-Ta",
"density": 8.008944602756218,
"density_atomic": 0.08313624004113762,
"volume": 878.0767564647861,
"volume_molar": 7.243701130842715,
"formula_full": "Ta16 Cu9 O48",
"formula_reduced": "Ta16(Cu3O16)3",
"formula_anonymous": "A9B16C48",
"energy": -664.42126206,
"energy_per_atom": -9.101661124109588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -631.44526206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2156031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.321000Z",
"spacegroup": 69
},
{
"id": "mp-777737",
"created_at": "2022-09-04T14:46:41.261676Z",
"structure_string": "Fe10 O4 F16\n1.0\n-4.819391 0.000000 0.000000\n0.000000 4.770437 -6.406772\n0.000000 -9.555963 -3.219319\nFe O F\n10 4 16\ndirect\n0.463475 0.308712 0.887945 Fe\n0.522212 0.101604 0.294464 Fe\n0.493007 0.915633 0.701511 Fe\n0.484848 0.687285 0.089800 Fe\n0.525455 0.506965 0.496750 Fe\n0.022212 0.598396 0.805536 Fe\n0.025455 0.193035 0.603250 Fe\n0.993007 0.784367 0.398489 Fe\n0.963475 0.391288 0.212055 Fe\n0.984848 0.012715 0.010200 Fe\n0.810622 0.550919 0.368492 O\n0.792422 0.168937 0.190808 O\n0.310622 0.149081 0.731508 O\n0.292422 0.531063 0.909192 O\n0.801696 0.751777 0.974385 F\n0.813376 0.957977 0.574537 F\n0.795254 0.376766 0.780195 F\n0.701650 0.081611 0.888906 F\n0.711196 0.668707 0.691497 F\n0.706887 0.443709 0.064923 F\n0.685447 0.865543 0.273290 F\n0.692451 0.244377 0.479728 F\n0.313376 0.742023 0.525463 F\n0.295254 0.323234 0.319805 F\n0.301696 0.948223 0.125615 F\n0.192451 0.455623 0.620272 F\n0.211196 0.031293 0.408503 F\n0.185447 0.834457 0.826710 F\n0.206887 0.256291 0.035077 F\n0.201650 0.618389 0.211094 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.1681946517365,
"density_atomic": 0.08128516009737737,
"volume": 369.07105754679986,
"volume_molar": 7.408659529962964,
"formula_full": "Fe10 O4 F16",
"formula_reduced": "Fe5(OF4)2",
"formula_anonymous": "A2B5C8",
"energy": -205.00490926,
"energy_per_atom": -6.8334969753333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.30490926,
"band_gap": 1.2575999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 43.9999963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.321000Z",
"spacegroup": 4
},
{
"id": "mp-1245209",
"created_at": "2022-09-04T14:46:39.824361Z",
"structure_string": "Zn40 O40\n1.0\n10.086013 0.029464 0.276449\n0.025364 10.780636 0.139308\n0.276662 0.130688 9.987952\nZn O\n40 40\ndirect\n0.527587 0.583873 0.820147 Zn\n0.687174 0.483346 0.093106 Zn\n0.598617 0.349565 0.600929 Zn\n0.231861 0.081945 0.433084 Zn\n0.498738 0.136692 0.148250 Zn\n0.447806 0.878405 0.557330 Zn\n0.459035 0.405710 0.322284 Zn\n0.151882 0.560565 0.200688 Zn\n0.083682 0.518341 0.536747 Zn\n0.764064 0.190256 0.782043 Zn\n0.599554 0.691735 0.336945 Zn\n0.354381 0.577491 0.569113 Zn\n0.168118 0.307845 0.302679 Zn\n0.389031 0.812994 0.085314 Zn\n0.000775 0.637097 0.967508 Zn\n0.285488 0.768656 0.377198 Zn\n0.381551 0.119134 0.769630 Zn\n0.186802 0.411594 0.855193 Zn\n0.403638 0.546727 0.091226 Zn\n0.991413 0.094078 0.197108 Zn\n0.036006 0.177816 0.809297 Zn\n0.724487 0.970208 0.120310 Zn\n0.954925 0.334868 0.029103 Zn\n0.026953 0.746845 0.637792 Zn\n0.251578 0.806668 0.844213 Zn\n0.704411 0.743117 0.975366 Zn\n0.076341 0.854410 0.082369 Zn\n0.825911 0.492805 0.802382 Zn\n0.524578 0.888062 0.845225 Zn\n0.924780 0.212409 0.518747 Zn\n0.869936 0.454555 0.331287 Zn\n0.761234 0.845854 0.634891 Zn\n0.270758 0.304812 0.597160 Zn\n0.548190 0.272891 0.933266 Zn\n0.730245 0.237428 0.279943 Zn\n0.779587 0.966167 0.406145 Zn\n0.883784 0.760698 0.296922 Zn\n0.766072 0.557902 0.551202 Zn\n0.524509 0.106408 0.472747 Zn\n0.225912 0.112072 0.042516 Zn\n0.804650 0.596715 0.972507 O\n0.377138 0.924663 0.743532 O\n0.242434 0.918152 0.016737 O\n0.873705 0.326176 0.852164 O\n0.774538 0.342703 0.484318 O\n0.342003 0.937732 0.403415 O\n0.041753 0.169628 0.012628 O\n0.364632 0.143315 0.572317 O\n0.681711 0.141095 0.065779 O\n0.669734 0.780791 0.785293 O\n0.928359 0.577009 0.650855 O\n0.438087 0.410728 0.515321 O\n0.628171 0.971548 0.547780 O\n0.220240 0.473565 0.672722 O\n0.303726 0.415487 0.208310 O\n0.122063 0.233137 0.489853 O\n0.699921 0.848631 0.280907 O\n0.179539 0.685436 0.519542 O\n0.470375 0.707032 0.493581 O\n0.650613 0.503392 0.702101 O\n0.179255 0.132964 0.241949 O\n0.535156 0.217540 0.313082 O\n0.392719 0.675705 0.916589 O\n0.916539 0.936577 0.142341 O\n0.302866 0.690509 0.203208 O\n0.016989 0.694572 0.161853 O\n0.220363 0.238835 0.797300 O\n0.091897 0.476247 0.007461 O\n0.538552 0.445654 0.970957 O\n0.781130 0.613525 0.370999 O\n0.574628 0.867188 0.033236 O\n0.817647 0.371207 0.170710 O\n0.069131 0.759972 0.830901 O\n0.579639 0.215584 0.747417 O\n0.554509 0.550392 0.223561 O\n0.863114 0.122972 0.352517 O\n0.904711 0.838147 0.505353 O\n0.910995 0.111414 0.690558 O\n0.059740 0.462219 0.353031 O\n0.410003 0.140763 0.982048 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Zn",
"O"
],
"chemical_system": "O-Zn",
"density": 4.983603301179609,
"density_atomic": 0.07373185219725673,
"volume": 1085.012753863472,
"volume_molar": 8.167624412701327,
"formula_full": "Zn40 O40",
"formula_reduced": "ZnO",
"formula_anonymous": "AB",
"energy": -371.99244049,
"energy_per_atom": -4.649905506125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.51244049,
"band_gap": 1.2421,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.322000Z",
"spacegroup": 1
},
{
"id": "mp-1023506",
"created_at": "2022-09-04T14:46:57.600100Z",
"structure_string": "Mg15 Al1\n1.0\n3.182682 -5.512567 0.000000\n3.182682 5.512567 0.000000\n0.000000 0.000000 10.248403\nMg Al\n15 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.998792 0.499396 0.500000 Mg\n0.000406 0.500203 0.000000 Mg\n0.500604 0.499396 0.500000 Mg\n0.499797 0.500203 0.000000 Mg\n0.500604 0.001208 0.500000 Mg\n0.499797 0.999594 0.000000 Mg\n0.165657 0.331315 0.252396 Mg\n0.165657 0.331315 0.747604 Mg\n0.165657 0.834343 0.252396 Mg\n0.165657 0.834343 0.747604 Mg\n0.668685 0.834343 0.252396 Mg\n0.668685 0.834343 0.747604 Mg\n0.666667 0.333333 0.250013 Mg\n0.666667 0.333333 0.749987 Mg\n0.000000 0.000000 0.500000 Al\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mg",
"Al"
],
"chemical_system": "Al-Mg",
"density": 1.8080492602569136,
"density_atomic": 0.0444924850504592,
"volume": 359.61129125186653,
"volume_molar": 13.535186342525604,
"formula_full": "Mg15 Al1",
"formula_reduced": "Mg15Al",
"formula_anonymous": "AB15",
"energy": -27.56650188,
"energy_per_atom": -1.7229063675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.56650188,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.322000Z",
"spacegroup": 187
},
{
"id": "mp-1096357",
"created_at": "2022-09-04T14:46:58.364773Z",
"structure_string": "Ta1 Mn2 Ga1\n1.0\n-4.773255 6.280598 7.153424\n4.773255 -6.280598 7.153424\n4.773255 6.280598 -7.153424\nTa Mn Ga\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.262454 0.262454 Mn\n0.000000 0.737546 0.737546 Mn\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"Ga"
],
"chemical_system": "Ga-Mn-Ta",
"density": 0.6979452503139996,
"density_atomic": 0.004663053517400908,
"volume": 857.8070110225798,
"volume_molar": 129.14586413232118,
"formula_full": "Ta1 Mn2 Ga1",
"formula_reduced": "TaMn2Ga",
"formula_anonymous": "ABC2",
"energy": -21.24465221,
"energy_per_atom": -5.3111630525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.24465221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.328000Z",
"spacegroup": 71
},
{
"id": "mp-1045327",
"created_at": "2022-09-04T14:46:53.933625Z",
"structure_string": "Ca2 Bi4 O12\n1.0\n5.671827 0.000000 0.000000\n0.000000 5.915579 0.000000\n0.000000 0.000000 8.169071\nCa Bi O\n2 4 12\ndirect\n0.521775 0.327591 0.500000 Ca\n0.021775 0.672409 0.000000 Ca\n0.504153 0.763045 0.749838 Bi\n0.004153 0.236955 0.750162 Bi\n0.004153 0.236955 0.249838 Bi\n0.504153 0.763045 0.250162 Bi\n0.679559 0.069339 0.310695 O\n0.179559 0.930661 0.189305 O\n0.796411 0.538954 0.696790 O\n0.296411 0.461046 0.803210 O\n0.296411 0.461046 0.196790 O\n0.796411 0.538954 0.303210 O\n0.179559 0.930661 0.810695 O\n0.679559 0.069339 0.689305 O\n0.126752 0.221398 0.500000 O\n0.626752 0.778602 0.000000 O\n0.401825 0.708242 0.500000 O\n0.901825 0.291758 0.000000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 6.7131066412962195,
"density_atomic": 0.06567190285070826,
"volume": 274.089819521742,
"volume_molar": 9.170041522460702,
"formula_full": "Ca2 Bi4 O12",
"formula_reduced": "Ca(BiO3)2",
"formula_anonymous": "AB2C6",
"energy": -109.53641061,
"energy_per_atom": -6.085356145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.29241061,
"band_gap": 0.4500999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.329000Z",
"spacegroup": 31
},
{
"id": "mp-11364",
"created_at": "2022-09-04T14:46:42.680459Z",
"structure_string": "Ti1 Cu1\n1.0\n3.077148 0.000000 0.000000\n0.000000 3.077148 0.000000\n0.000000 0.000000 3.077148\nTi Cu\n1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ti",
"Cu"
],
"chemical_system": "Cu-Ti",
"density": 6.349504154176052,
"density_atomic": 0.06864119588534018,
"volume": 29.13702149567507,
"volume_molar": 8.773362238705051,
"formula_full": "Ti1 Cu1",
"formula_reduced": "TiCu",
"formula_anonymous": "AB",
"energy": -12.10097027,
"energy_per_atom": -6.050485135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.10097027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9171828,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.331000Z",
"spacegroup": 221
},
{
"id": "mp-1179277",
"created_at": "2022-09-04T14:46:54.764841Z",
"structure_string": "Tl8 B16 O34\n1.0\n7.072192 0.000000 0.000000\n0.077943 9.578962 0.000000\n1.637982 0.052221 13.250903\nTl B O\n8 16 34\ndirect\n0.414863 0.350240 0.165962 Tl\n0.585137 0.649760 0.834038 Tl\n0.953408 0.028617 0.114128 Tl\n0.046592 0.971383 0.885872 Tl\n0.348522 0.659616 0.328077 Tl\n0.651478 0.340384 0.671923 Tl\n0.821948 0.899411 0.400230 Tl\n0.178052 0.100589 0.599770 Tl\n0.567223 0.876300 0.203137 B\n0.432777 0.123700 0.796863 B\n0.257894 0.008206 0.255084 B\n0.742106 0.991794 0.744916 B\n0.567434 0.120686 0.287862 B\n0.432566 0.879314 0.712138 B\n0.619514 0.239821 0.449496 B\n0.380486 0.760179 0.550504 B\n0.706847 0.375081 0.297127 B\n0.293153 0.624919 0.702873 B\n0.002716 0.504574 0.247427 B\n0.997284 0.495426 0.752573 B\n0.715169 0.621422 0.196127 B\n0.284831 0.378578 0.803873 B\n0.667234 0.749716 0.042685 B\n0.332766 0.250284 0.957315 B\n0.617874 0.870190 0.094924 O\n0.382126 0.129810 0.905076 O\n0.356442 0.882672 0.234312 O\n0.643558 0.117328 0.765688 O\n0.663753 0.997076 0.240843 O\n0.336247 0.002924 0.759157 O\n0.064047 0.014822 0.259225 O\n0.935953 0.985178 0.740775 O\n0.361939 0.125549 0.273907 O\n0.638061 0.874451 0.726093 O\n0.596186 0.120116 0.395239 O\n0.403814 0.879884 0.604761 O\n0.648699 0.251520 0.239901 O\n0.351301 0.748480 0.760099 O\n0.625533 0.211916 0.550765 O\n0.374467 0.788084 0.449235 O\n0.635034 0.368740 0.404699 O\n0.364966 0.631260 0.595301 O\n0.912182 0.386881 0.283187 O\n0.087818 0.613119 0.716813 O\n0.609037 0.496614 0.248866 O\n0.390963 0.503386 0.751134 O\n0.204407 0.507002 0.252045 O\n0.795593 0.492998 0.747955 O\n0.916593 0.615925 0.209561 O\n0.083407 0.384075 0.790439 O\n0.678311 0.622839 0.091167 O\n0.321689 0.377161 0.908833 O\n0.627284 0.744660 0.252827 O\n0.372716 0.255340 0.747173 O\n0.704313 0.765496 0.938068 O\n0.295687 0.234504 0.061932 O\n0.068815 0.852032 0.015570 O\n0.931185 0.147968 0.984430 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Tl",
"B",
"O"
],
"chemical_system": "B-O-Tl",
"density": 4.350833955182351,
"density_atomic": 0.06461153006272542,
"volume": 897.6725971926854,
"volume_molar": 9.320535752912297,
"formula_full": "Tl8 B16 O34",
"formula_reduced": "Tl4B8O17",
"formula_anonymous": "A4B8C17",
"energy": -422.48748181,
"energy_per_atom": -7.284266927758621,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.12948181,
"band_gap": 0.4670999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.333000Z",
"spacegroup": 2
},
{
"id": "mp-1106332",
"created_at": "2022-09-04T14:46:56.095008Z",
"structure_string": "Cs6 Fe2 Br10\n1.0\n-5.110738 5.110738 7.278579\n5.110738 -5.110738 7.278579\n5.110738 5.110738 -7.278579\nCs Fe Br\n6 2 10\ndirect\n0.668256 0.168256 0.836512 Cs\n0.331744 0.831744 0.163488 Cs\n0.168256 0.331744 0.500000 Cs\n0.831744 0.668256 0.500000 Cs\n0.750000 0.750000 0.000000 Cs\n0.250000 0.250000 0.000000 Cs\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.981779 0.481779 0.779715 Br\n0.702065 0.202065 0.220285 Br\n0.481779 0.702065 0.500000 Br\n0.202065 0.981779 0.500000 Br\n0.018221 0.518221 0.220285 Br\n0.297935 0.797935 0.779715 Br\n0.518221 0.297935 0.500000 Br\n0.797935 0.018221 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Fe",
"Br"
],
"chemical_system": "Br-Cs-Fe",
"density": 3.729962864544361,
"density_atomic": 0.02367002292221952,
"volume": 760.4555373329632,
"volume_molar": 25.442057153002995,
"formula_full": "Cs6 Fe2 Br10",
"formula_reduced": "Cs3FeBr5",
"formula_anonymous": "AB3C5",
"energy": -68.67547119,
"energy_per_atom": -3.8153039549999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.33547119,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9956265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.335000Z",
"spacegroup": 140
}
]
}