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=-is_theoretical&page=32",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=30",
"results": [
{
"id": "mp-755780",
"created_at": "2022-09-04T14:41:03.522747Z",
"structure_string": "Li12 Nb8 Cr4 O24\n1.0\n-0.001650 -3.044155 4.976133\n-3.728686 -5.713892 -0.073868\n9.100022 -9.869629 -2.620198\nLi Nb Cr O\n12 8 4 24\ndirect\n0.083331 0.166694 0.666669 Li\n0.583338 0.166678 0.666670 Li\n0.333359 0.666640 0.166668 Li\n0.833356 0.666654 0.166668 Li\n0.251705 0.482925 0.013584 Li\n0.751716 0.482948 0.013567 Li\n0.501737 0.982932 0.513575 Li\n0.001703 0.982927 0.513574 Li\n0.414959 0.850426 0.319764 Li\n0.914950 0.850405 0.319774 Li\n0.664946 0.350408 0.819768 Li\n0.164981 0.350411 0.819767 Li\n0.011058 0.987885 0.989931 Nb\n0.511029 0.987897 0.989941 Nb\n0.261045 0.487905 0.489955 Nb\n0.761038 0.487910 0.489954 Nb\n0.655621 0.345431 0.343378 Nb\n0.155643 0.345422 0.343365 Nb\n0.905624 0.845460 0.843384 Nb\n0.405632 0.845443 0.843394 Nb\n0.833367 0.666674 0.666697 Cr\n0.583222 0.166753 0.166703 Cr\n0.333295 0.666630 0.666653 Cr\n0.083259 0.166631 0.166627 Cr\n0.877149 0.734411 0.511402 O\n0.377139 0.734426 0.511385 O\n0.127005 0.234427 0.011365 O\n0.627113 0.234434 0.011381 O\n0.289650 0.598916 0.821949 O\n0.789675 0.598895 0.821992 O\n0.539605 0.098926 0.321936 O\n0.039511 0.098910 0.321939 O\n0.033005 0.111393 0.823078 O\n0.532961 0.111410 0.823090 O\n0.282995 0.611391 0.323078 O\n0.782955 0.611413 0.323089 O\n0.633672 0.221947 0.510257 O\n0.133718 0.221919 0.510235 O\n0.883689 0.721951 0.010201 O\n0.383663 0.721952 0.010253 O\n0.215793 0.391177 0.176914 O\n0.715788 0.391225 0.176907 O\n0.465817 0.891287 0.676925 O\n0.965799 0.891271 0.676923 O\n0.450831 0.942046 0.156410 O\n0.950846 0.941980 0.156411 O\n0.700846 0.442093 0.656424 O\n0.200853 0.442112 0.656426 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Nb-O",
"density": 4.973273266350385,
"density_atomic": 0.10134472077862146,
"volume": 473.6309857210198,
"volume_molar": 5.9422343006448575,
"formula_full": "Li12 Nb8 Cr4 O24",
"formula_reduced": "Li3Nb2CrO6",
"formula_anonymous": "AB2C3D6",
"energy": -381.31400226,
"energy_per_atom": -7.94404171375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.83000226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.808000Z",
"spacegroup": 12
},
{
"id": "mp-1173791",
"created_at": "2022-09-04T14:41:03.524637Z",
"structure_string": "Na7 Mg7 Fe5 P12 O48\n1.0\n12.311680 -0.644213 -4.133474\n3.892299 8.008495 -2.579155\n0.376407 0.103876 8.638745\nNa Mg Fe P O\n7 7 5 12 48\ndirect\n0.376989 0.013302 0.990000 Na\n0.250353 0.496605 0.497277 Na\n0.129760 0.988387 0.017618 Na\n0.500382 0.498269 0.500793 Na\n0.861471 0.012702 0.992294 Na\n0.751812 0.498109 0.497000 Na\n0.003136 0.496454 0.498089 Na\n0.118976 0.627694 0.939329 Mg\n0.009249 0.727553 0.264255 Mg\n0.286382 0.059690 0.373096 Mg\n0.491223 0.263280 0.737442 Mg\n0.507608 0.734560 0.268613 Mg\n0.992674 0.269918 0.735801 Mg\n0.880987 0.373324 0.060767 Mg\n0.215576 0.940440 0.623061 Fe\n0.375628 0.377113 0.061038 Fe\n0.625680 0.627615 0.942170 Fe\n0.781264 0.061031 0.367179 Fe\n0.713213 0.940856 0.625406 Fe\n0.000358 0.875170 0.652540 P\n0.229446 0.291488 0.708870 P\n0.141148 0.342009 0.122452 P\n0.363218 0.651977 0.873210 P\n0.268958 0.711924 0.288819 P\n0.497697 0.126980 0.346961 P\n0.501735 0.869883 0.653766 P\n0.731402 0.288146 0.710260 P\n0.636733 0.351292 0.127695 P\n0.859467 0.656175 0.872510 P\n0.770392 0.709714 0.290609 P\n0.999017 0.124467 0.347521 P\n0.053655 0.004163 0.672049 O\n0.035538 0.324359 0.990814 O\n0.134627 0.041033 0.404594 O\n0.180974 0.173895 0.740483 O\n0.140223 0.466375 0.738329 O\n0.027017 0.831633 0.824499 O\n0.098108 0.474380 0.266147 O\n0.048702 0.731300 0.521926 O\n0.220513 0.170812 0.170313 O\n0.245174 0.261064 0.533671 O\n0.353034 0.260704 0.825192 O\n0.210875 0.397860 0.044799 O\n0.295397 0.600363 0.956634 O\n0.146292 0.742391 0.180014 O\n0.259658 0.736915 0.470351 O\n0.551430 0.001540 0.670278 O\n0.282070 0.824882 0.822921 O\n0.451873 0.266809 0.482497 O\n0.405551 0.521134 0.729990 O\n0.464530 0.186145 0.179878 O\n0.530440 0.329629 0.998799 O\n0.356393 0.530844 0.263818 O\n0.322569 0.819916 0.258552 O\n0.635457 0.046442 0.400040 O\n0.365948 0.952601 0.604806 O\n0.678274 0.176345 0.740256 O\n0.642871 0.467156 0.739595 O\n0.468818 0.676462 0.003321 O\n0.532758 0.816939 0.823337 O\n0.594316 0.481472 0.271466 O\n0.549487 0.727870 0.521401 O\n0.720362 0.181874 0.180877 O\n0.451219 0.992822 0.321089 O\n0.738547 0.262672 0.528542 O\n0.853461 0.256997 0.819290 O\n0.704613 0.402681 0.043739 O\n0.788515 0.606176 0.953187 O\n0.647316 0.737062 0.180060 O\n0.755168 0.741818 0.470223 O\n0.782096 0.825436 0.813897 O\n0.949598 0.268317 0.478098 O\n0.901829 0.522662 0.730517 O\n0.972270 0.169168 0.175661 O\n0.858533 0.534004 0.265597 O\n0.821636 0.823908 0.263639 O\n0.863279 0.959648 0.595377 O\n0.961292 0.681495 0.005601 O\n0.945011 0.995202 0.325898 O\n",
"nsites": 79,
"nelements": 5,
"elements": [
"Na",
"Mg",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mg-Na-O-P",
"density": 3.271849124178728,
"density_atomic": 0.08895020034116603,
"volume": 888.1374038169412,
"volume_molar": 6.770238556970357,
"formula_full": "Na7 Mg7 Fe5 P12 O48",
"formula_reduced": "Na7Mg7Fe5(PO4)12",
"formula_anonymous": "A5B7C7D12E48",
"energy": -577.84675154,
"energy_per_atom": -7.314515842278481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -533.59075154,
"band_gap": 2.2482,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.9945905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.366000Z",
"spacegroup": 1
},
{
"id": "mp-1221930",
"created_at": "2022-09-04T14:41:03.557767Z",
"structure_string": "Mn9 Al8 Fe3 Si12 O48\n1.0\n5.862339 8.291895 0.000000\n-5.862339 8.291895 0.000000\n0.000000 8.280963 8.290168\nMn Al Fe Si O\n9 8 3 12 48\ndirect\n0.624641 0.375359 0.500000 Mn\n0.875771 0.374642 0.625483 Mn\n0.625358 0.124229 0.374517 Mn\n0.750158 0.750037 0.875001 Mn\n0.249963 0.249842 0.124999 Mn\n0.125137 0.874863 0.500000 Mn\n0.374868 0.625132 0.000000 Mn\n0.124949 0.625105 0.874894 Mn\n0.374895 0.875051 0.125106 Mn\n0.499568 0.499489 0.251022 Al\n0.500511 0.500432 0.748978 Al\n0.999239 0.999868 0.249557 Al\n0.000132 0.000761 0.750443 Al\n0.499451 0.000621 0.749493 Al\n0.501227 0.999444 0.250054 Al\n0.999379 0.500549 0.250507 Al\n0.000556 0.498773 0.749946 Al\n0.249722 0.249930 0.625291 Fe\n0.750070 0.750278 0.374709 Fe\n0.875277 0.124723 0.000000 Fe\n0.249562 0.249739 0.874884 Si\n0.750261 0.750438 0.125116 Si\n0.625595 0.374405 0.000000 Si\n0.875019 0.124981 0.500000 Si\n0.125134 0.625161 0.374883 Si\n0.374839 0.874866 0.625117 Si\n0.750064 0.750077 0.624367 Si\n0.249923 0.249936 0.375633 Si\n0.374822 0.625178 0.500000 Si\n0.124585 0.875415 0.000000 Si\n0.875126 0.375052 0.124583 Si\n0.624948 0.124874 0.875417 Si\n0.488119 0.417618 0.949068 O\n0.582383 0.511881 0.050932 O\n0.917663 0.988018 0.645437 O\n0.011982 0.082337 0.354563 O\n0.313063 0.617096 0.237163 O\n0.116855 0.813121 0.332397 O\n0.186879 0.883145 0.667603 O\n0.382904 0.686937 0.762837 O\n0.199481 0.104440 0.062811 O\n0.300412 0.395288 0.866689 O\n0.895560 0.800519 0.937189 O\n0.604712 0.699588 0.133311 O\n0.513282 0.583711 0.549212 O\n0.416289 0.486718 0.450788 O\n0.081664 0.014355 0.855005 O\n0.985645 0.918336 0.144995 O\n0.687289 0.382909 0.262657 O\n0.883302 0.187617 0.165730 O\n0.812383 0.116698 0.834270 O\n0.617091 0.312711 0.737343 O\n0.800053 0.894499 0.436152 O\n0.699837 0.605476 0.630871 O\n0.105501 0.199947 0.563848 O\n0.394524 0.300163 0.369129 O\n0.513263 0.916092 0.437705 O\n0.415960 0.013270 0.633105 O\n0.083908 0.486737 0.562295 O\n0.986730 0.584040 0.366895 O\n0.687096 0.116895 0.550162 O\n0.883105 0.312904 0.449838 O\n0.813671 0.380905 0.855413 O\n0.619095 0.186329 0.144587 O\n0.800133 0.605946 0.263620 O\n0.700903 0.895356 0.168227 O\n0.104644 0.299097 0.831773 O\n0.394054 0.199867 0.736380 O\n0.487531 0.082285 0.063329 O\n0.582373 0.987859 0.866805 O\n0.917715 0.512469 0.936671 O\n0.012141 0.417627 0.133195 O\n0.312619 0.883003 0.949812 O\n0.116997 0.687381 0.050188 O\n0.187020 0.616857 0.645727 O\n0.383143 0.812980 0.354273 O\n0.199425 0.395418 0.237900 O\n0.301087 0.104816 0.332484 O\n0.895184 0.698913 0.667516 O\n0.604582 0.800575 0.762100 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Mn",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Fe-Mn-O-Si",
"density": 4.085223793324964,
"density_atomic": 0.09925946660006824,
"volume": 805.9684656812875,
"volume_molar": 6.067069435567429,
"formula_full": "Mn9 Al8 Fe3 Si12 O48",
"formula_reduced": "Mn9Al8Fe3(SiO4)12",
"formula_anonymous": "A3B8C9D12E48",
"energy": -673.4947955999999,
"energy_per_atom": -8.418684944999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -618.7387956,
"band_gap": 3.5858,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.00005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.138000Z",
"spacegroup": 5
},
{
"id": "mp-989592",
"created_at": "2022-09-04T14:41:02.931382Z",
"structure_string": "Sr6 Sn2 N1 F1\n1.0\n0.000000 5.253627 5.253627\n5.253627 0.000000 5.253627\n5.253627 5.253627 0.000000\nSr Sn N F\n6 2 1 1\ndirect\n0.241538 0.758462 0.758462 Sr\n0.241538 0.758462 0.241538 Sr\n0.758462 0.241538 0.758462 Sr\n0.758462 0.758462 0.241538 Sr\n0.241538 0.241538 0.758462 Sr\n0.758462 0.241538 0.241538 Sr\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Sn\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Sn",
"N",
"F"
],
"chemical_system": "F-N-Sn-Sr",
"density": 4.558622442979444,
"density_atomic": 0.03448198817333922,
"volume": 290.0064796069908,
"volume_molar": 17.464598415053683,
"formula_full": "Sr6 Sn2 N1 F1",
"formula_reduced": "Sr6Sn2NF",
"formula_anonymous": "ABC2D6",
"energy": -40.49970947,
"energy_per_atom": -4.049970947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.03770947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.765000Z",
"spacegroup": 225
},
{
"id": "mp-1207669",
"created_at": "2022-09-04T14:41:03.580797Z",
"structure_string": "Tm4 O4 F4\n1.0\n5.469559 0.000000 0.000000\n0.000000 5.536127 0.000000\n0.000000 0.966043 5.457517\nTm O F\n4 4 4\ndirect\n0.473948 0.694880 0.712678 Tm\n0.526052 0.305120 0.287322 Tm\n0.973948 0.305120 0.787322 Tm\n0.026052 0.694880 0.212678 Tm\n0.246412 0.461383 0.510017 O\n0.753588 0.538617 0.489983 O\n0.746412 0.538617 0.989983 O\n0.253588 0.461383 0.010017 O\n0.174085 0.941813 0.844877 F\n0.825915 0.058187 0.155123 F\n0.674085 0.058187 0.655123 F\n0.325915 0.941813 0.344877 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tm",
"O",
"F"
],
"chemical_system": "F-O-Tm",
"density": 8.196737789176654,
"density_atomic": 0.07261524267092082,
"volume": 165.25456031844217,
"volume_molar": 8.293218528913078,
"formula_full": "Tm4 O4 F4",
"formula_reduced": "TmOF",
"formula_anonymous": "ABC",
"energy": -97.34551704999998,
"energy_per_atom": -8.112126420833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.74951705,
"band_gap": 4.8897,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.212000Z",
"spacegroup": 14
},
{
"id": "mp-775824",
"created_at": "2022-09-04T14:41:03.657398Z",
"structure_string": "Zr16 N16 O8\n1.0\n8.856554 0.000000 0.000000\n-2.938891 8.377978 0.000000\n-2.958128 -4.175189 7.257795\nZr N O\n16 16 8\ndirect\n0.010451 0.008547 0.516296 Zr\n0.241026 0.027563 0.280855 Zr\n0.036785 0.286557 0.250490 Zr\n0.460704 0.217711 0.755954 Zr\n0.781649 0.739391 0.030031 Zr\n0.288816 0.747701 0.531374 Zr\n0.488412 0.496861 0.486754 Zr\n0.509867 0.005847 0.007895 Zr\n0.739703 0.452954 0.210485 Zr\n0.000487 0.497365 0.989661 Zr\n0.255162 0.534782 0.789994 Zr\n0.726948 0.261558 0.471368 Zr\n0.211935 0.252075 0.968889 Zr\n0.962848 0.713973 0.748414 Zr\n0.537459 0.786215 0.249106 Zr\n0.758956 0.971095 0.710141 Zr\n0.045552 0.776310 0.034112 N\n0.227887 0.953500 0.487101 N\n0.465569 0.233503 0.009867 N\n0.723874 0.467568 0.953490 N\n0.259367 0.491002 0.532431 N\n0.737286 0.515119 0.464750 N\n0.239449 0.273094 0.726406 N\n0.772055 0.224929 0.237595 N\n0.273907 0.536629 0.050711 N\n0.008095 0.962740 0.735285 N\n0.537748 0.766456 0.991774 N\n0.969146 0.457592 0.727666 N\n0.271777 0.257224 0.230018 N\n0.771940 0.044323 0.508441 N\n0.489070 0.728935 0.457597 N\n0.947085 0.226607 0.964754 N\n0.515252 0.270753 0.544759 O\n0.725805 0.733941 0.772343 O\n0.033957 0.545296 0.273525 O\n0.986709 0.033247 0.262357 O\n0.229575 0.777104 0.764662 O\n0.763640 0.729603 0.271295 O\n0.540317 0.003757 0.774345 O\n0.453731 0.990576 0.227012 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.5862894407010595,
"density_atomic": 0.07427647820203145,
"volume": 538.5284947301931,
"volume_molar": 8.107735996340352,
"formula_full": "Zr16 N16 O8",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -403.0266071900001,
"energy_per_atom": -10.075665179750002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.75460719,
"band_gap": 1.6551,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.518000Z",
"spacegroup": 1
},
{
"id": "mp-1221470",
"created_at": "2022-09-04T14:41:02.909838Z",
"structure_string": "Na2 Ca1 Mg5 Si8 O22 F2\n1.0\n5.329829 0.000000 0.000000\n2.374415 9.688586 0.000000\n1.189563 4.837688 9.113307\nNa Ca Mg Si O F\n2 1 5 8 22 2\ndirect\n0.083812 0.455961 0.023517 Na\n0.499969 0.275745 0.449866 Na\n0.500150 0.724211 0.552574 Ca\n0.500664 0.911032 0.176293 Mg\n0.500464 0.090155 0.818558 Mg\n0.999890 0.821704 0.355858 Mg\n0.999606 0.182364 0.635453 Mg\n0.000037 0.999886 0.998948 Mg\n0.707063 0.194049 0.168661 Si\n0.293648 0.637198 0.168791 Si\n0.292337 0.805727 0.832297 Si\n0.708215 0.361814 0.832104 Si\n0.201913 0.115498 0.342323 Si\n0.798399 0.541896 0.341164 Si\n0.800387 0.884508 0.659901 Si\n0.199915 0.455388 0.659129 Si\n0.921534 0.218765 0.252491 O\n0.080662 0.527753 0.253358 O\n0.087092 0.780907 0.742250 O\n0.914453 0.476110 0.743239 O\n0.704930 0.340419 0.000150 O\n0.294711 0.658987 0.000122 O\n0.277133 0.947528 0.339569 O\n0.723875 0.712554 0.339617 O\n0.729105 0.047815 0.666019 O\n0.271835 0.285774 0.666217 O\n0.414351 0.225648 0.232276 O\n0.581994 0.541082 0.235586 O\n0.578783 0.775986 0.760218 O\n0.418599 0.462767 0.762999 O\n0.203066 0.112062 0.496436 O\n0.798443 0.391876 0.496558 O\n0.796980 0.880238 0.506927 O\n0.204057 0.612971 0.507332 O\n0.783503 0.025972 0.170271 O\n0.216058 0.804326 0.169688 O\n0.217577 0.972320 0.832185 O\n0.782602 0.195665 0.831733 O\n0.288720 0.101962 0.000791 F\n0.709468 0.899375 0.000532 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Mg-Na-O-Si",
"density": 2.9013717723964567,
"density_atomic": 0.08499831504365495,
"volume": 470.5975639570748,
"volume_molar": 7.085011928656518,
"formula_full": "Na2 Ca1 Mg5 Si8 O22 F2",
"formula_reduced": "Na2CaMg5Si8(O11F)2",
"formula_anonymous": "AB2C2D5E8F22",
"energy": -298.9989875,
"energy_per_atom": -7.4749746875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.9609875,
"band_gap": 4.5395,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013892,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.979000Z",
"spacegroup": 1
},
{
"id": "mp-1344288",
"created_at": "2022-09-04T14:41:03.716550Z",
"structure_string": "Ca4 Sb4 O10\n1.0\n4.271863 0.000000 0.000000\n0.000000 6.402259 0.000000\n0.000000 0.000000 10.300641\nCa Sb O\n4 4 10\ndirect\n0.000000 0.160359 0.360702 Ca\n0.000000 0.839641 0.639298 Ca\n0.000000 0.660359 0.139298 Ca\n0.000000 0.339641 0.860702 Ca\n0.500000 0.218924 0.107692 Sb\n0.500000 0.781076 0.892308 Sb\n0.500000 0.281076 0.607692 Sb\n0.500000 0.718924 0.392308 Sb\n0.500000 0.500000 0.000000 O\n0.500000 0.181716 0.790904 O\n0.500000 0.681716 0.709096 O\n0.500000 0.318284 0.290904 O\n0.000000 0.213489 0.621745 O\n0.000000 0.786511 0.378255 O\n0.500000 0.818284 0.209096 O\n0.000000 0.286511 0.121745 O\n0.500000 0.000000 0.500000 O\n0.000000 0.713489 0.878255 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"O"
],
"chemical_system": "Ca-O-Sb",
"density": 4.758762038162919,
"density_atomic": 0.06389364996509214,
"volume": 281.71813646323506,
"volume_molar": 9.425257069036055,
"formula_full": "Ca4 Sb4 O10",
"formula_reduced": "Ca2Sb2O5",
"formula_anonymous": "A2B2C5",
"energy": -116.03215337,
"energy_per_atom": -6.446230742777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.16215337,
"band_gap": 1.5487000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010534,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.624000Z",
"spacegroup": 55
},
{
"id": "mp-1181484",
"created_at": "2022-09-04T14:41:02.914492Z",
"structure_string": "Fe1 H24 C6 I2 O6\n1.0\n8.435437 0.007928 0.001108\n-4.210727 7.320019 -0.027913\n0.000743 -0.027328 7.375879\nFe H C I O\n1 24 6 2 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.887019 0.224727 0.823174 H\n0.338495 0.114197 0.823855 H\n0.775947 0.662022 0.822464 H\n0.112981 0.775273 0.176826 H\n0.661505 0.885803 0.176145 H\n0.224053 0.337978 0.177536 H\n0.103294 0.436237 0.667005 H\n0.333086 0.896555 0.667948 H\n0.563105 0.666707 0.666706 H\n0.896706 0.563763 0.332995 H\n0.666914 0.103445 0.332052 H\n0.436895 0.333293 0.333294 H\n0.259163 0.425732 0.826308 H\n0.166810 0.742239 0.826531 H\n0.574921 0.833365 0.827137 H\n0.740837 0.574268 0.173692 H\n0.833190 0.257761 0.173469 H\n0.425079 0.166635 0.172863 H\n0.189568 0.283115 0.627579 H\n0.093883 0.811108 0.628880 H\n0.716296 0.905043 0.629377 H\n0.810432 0.716885 0.372421 H\n0.906117 0.188892 0.371120 H\n0.283704 0.094957 0.370623 H\n0.145460 0.346319 0.732219 C\n0.201066 0.855204 0.732982 C\n0.653517 0.798402 0.732952 C\n0.854540 0.653681 0.267781 C\n0.798934 0.144796 0.267018 C\n0.346483 0.201598 0.267048 C\n0.666457 0.332859 0.761559 I\n0.333543 0.667141 0.238441 I\n0.993289 0.204556 0.830054 O\n0.212398 0.008408 0.832957 O\n0.795425 0.787772 0.832101 O\n0.006711 0.795444 0.169946 O\n0.787602 0.991592 0.167043 O\n0.204575 0.212228 0.167899 O\n",
"nsites": 39,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"I",
"O"
],
"chemical_system": "C-Fe-H-I-O",
"density": 1.8289777210900497,
"density_atomic": 0.08558591857254898,
"volume": 455.6824376073116,
"volume_molar": 7.036368669567047,
"formula_full": "Fe1 H24 C6 I2 O6",
"formula_reduced": "FeH24C6(IO3)2",
"formula_anonymous": "AB2C6D6E24",
"energy": -201.36935851,
"energy_per_atom": -5.163316884871795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.23335851,
"band_gap": 4.1759,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.858000Z",
"spacegroup": 147
},
{
"id": "mp-1176187",
"created_at": "2022-09-04T14:41:03.538333Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.000097 0.000000 0.000000\n-0.190065 4.997641 0.000000\n-0.899378 -1.553008 19.259295\nLi Mn Co O\n9 2 5 16\ndirect\n0.062377 0.687965 0.124595 Li\n0.688258 0.577515 0.384016 Li\n0.301434 0.435569 0.619804 Li\n0.935443 0.314621 0.873574 Li\n0.563001 0.186777 0.124889 Li\n0.200886 0.062300 0.381813 Li\n0.814018 0.928393 0.620121 Li\n0.437980 0.809654 0.872069 Li\n0.249939 0.750432 0.500652 Li\n0.998944 0.000176 0.999355 Mn\n0.127487 0.375542 0.251241 Mn\n0.628177 0.875676 0.251179 Co\n0.872815 0.624015 0.748281 Co\n0.498657 0.499932 0.999541 Co\n0.749513 0.249810 0.500333 Co\n0.371455 0.124932 0.748975 Co\n0.560020 0.831065 0.057565 O\n0.185634 0.716253 0.308004 O\n0.783617 0.550654 0.555891 O\n0.398152 0.461223 0.807431 O\n0.062319 0.338674 0.057276 O\n0.676882 0.210453 0.306259 O\n0.258584 0.109451 0.554330 O\n0.901721 0.958262 0.807625 O\n0.572828 0.542256 0.193595 O\n0.238768 0.391414 0.445555 O\n0.851431 0.286525 0.692493 O\n0.440162 0.168782 0.942365 O\n0.064974 0.036224 0.193261 O\n0.715693 0.947617 0.444399 O\n0.350004 0.788202 0.690469 O\n0.938827 0.659634 0.943043 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.157646267581057,
"density_atomic": 0.11081772759534562,
"volume": 288.76246332039034,
"volume_molar": 5.434275625999149,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -205.46892119,
"energy_per_atom": -6.4209037871875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.95092119,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6857225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.742000Z",
"spacegroup": 1
},
{
"id": "mp-1186850",
"created_at": "2022-09-04T14:41:03.542470Z",
"structure_string": "Rb3 Lu1\n1.0\n6.425565 0.000000 0.000000\n0.000000 6.425565 0.000000\n0.000000 0.000000 6.425565\nRb Lu\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Lu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Lu"
],
"chemical_system": "Lu-Rb",
"density": 2.700010636316077,
"density_atomic": 0.015077385106638412,
"volume": 265.2979924376172,
"volume_molar": 39.94154634511867,
"formula_full": "Rb3 Lu1",
"formula_reduced": "Rb3Lu",
"formula_anonymous": "AB3",
"energy": -4.93764193,
"energy_per_atom": -1.2344104825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.93764193,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8706416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.165000Z",
"spacegroup": 221
},
{
"id": "mp-1205565",
"created_at": "2022-09-04T14:41:04.136010Z",
"structure_string": "Tm6 Ru4\n1.0\n0.000000 0.000000 -4.666886\n-3.765838 -6.522623 0.000000\n-3.765838 6.522623 0.000000\nTm Ru\n6 4\ndirect\n0.750000 0.613632 0.694435 Tm\n0.250000 0.386368 0.305565 Tm\n0.750000 0.080803 0.386368 Tm\n0.250000 0.919197 0.613632 Tm\n0.750000 0.305565 0.919197 Tm\n0.250000 0.694435 0.080803 Tm\n0.750000 0.666667 0.333333 Ru\n0.250000 0.333333 0.666667 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Tm",
"Ru"
],
"chemical_system": "Ru-Tm",
"density": 10.26949496217561,
"density_atomic": 0.0436173123188434,
"volume": 229.2667628601186,
"volume_molar": 13.806767175331744,
"formula_full": "Tm6 Ru4",
"formula_reduced": "Tm3Ru2",
"formula_anonymous": "A2B3",
"energy": -67.21827023,
"energy_per_atom": -6.721827023,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.21827023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.995000Z",
"spacegroup": 176
}
]
}