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=27",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=25",
"results": [
{
"id": "mp-573855",
"created_at": "2022-09-04T14:39:06.557416Z",
"structure_string": "La14 Ni6\n1.0\n5.054702 -8.755001 0.000000\n5.054702 8.755001 0.000000\n0.000000 0.000000 6.468251\nLa Ni\n14 6\ndirect\n0.461800 0.538200 0.319996 La\n0.333333 0.666667 0.780585 La\n0.873504 0.126496 0.492119 La\n0.747008 0.873504 0.992119 La\n0.873504 0.747008 0.492119 La\n0.076399 0.538200 0.319996 La\n0.126496 0.873504 0.992119 La\n0.538200 0.076399 0.819996 La\n0.923601 0.461800 0.819996 La\n0.666667 0.333333 0.280585 La\n0.461800 0.923601 0.319996 La\n0.252992 0.126496 0.492119 La\n0.538200 0.461800 0.819996 La\n0.126496 0.252992 0.992119 La\n0.374430 0.187215 0.051357 Ni\n0.187215 0.812785 0.551357 Ni\n0.812785 0.625570 0.051357 Ni\n0.187215 0.374430 0.551357 Ni\n0.812785 0.187215 0.051357 Ni\n0.625570 0.812785 0.551357 Ni\n",
"nsites": 20,
"nelements": 2,
"elements": [
"La",
"Ni"
],
"chemical_system": "La-Ni",
"density": 6.662092409389634,
"density_atomic": 0.034935050775207005,
"volume": 572.4909383613596,
"volume_molar": 17.238105073182954,
"formula_full": "La14 Ni6",
"formula_reduced": "La7Ni3",
"formula_anonymous": "A3B7",
"energy": -108.3135858,
"energy_per_atom": -5.41567929,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.3135858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.962000Z",
"spacegroup": 186
},
{
"id": "mp-17694",
"created_at": "2022-09-04T14:39:07.497419Z",
"structure_string": "Ca10 Al12 O28\n1.0\n5.544304 -5.690127 0.000000\n5.544304 5.690127 0.000000\n0.000000 0.000000 10.396850\nCa Al O\n10 12 28\ndirect\n0.474764 0.474764 0.742067 Ca\n0.525236 0.525236 0.242067 Ca\n0.675437 0.959389 0.199090 Ca\n0.324563 0.040611 0.699090 Ca\n0.040611 0.324563 0.699090 Ca\n0.959389 0.675437 0.199090 Ca\n0.264285 0.947370 0.249659 Ca\n0.735715 0.052630 0.749659 Ca\n0.052630 0.735715 0.749659 Ca\n0.947370 0.264285 0.249659 Ca\n0.646588 0.156957 0.475944 Al\n0.353412 0.843043 0.975944 Al\n0.843043 0.353412 0.975944 Al\n0.156957 0.646588 0.475944 Al\n0.000681 0.000681 0.962529 Al\n0.999319 0.999319 0.462529 Al\n0.700860 0.700860 0.940772 Al\n0.299140 0.299140 0.440772 Al\n0.502362 0.789086 0.508472 Al\n0.497638 0.210914 0.008472 Al\n0.210914 0.497638 0.008472 Al\n0.789086 0.502362 0.508472 Al\n0.699745 0.699745 0.109695 O\n0.300255 0.300255 0.609695 O\n0.495013 0.243242 0.373082 O\n0.504987 0.756758 0.873082 O\n0.756758 0.504987 0.873082 O\n0.243242 0.495013 0.373082 O\n0.993035 0.993035 0.131260 O\n0.006965 0.006965 0.631260 O\n0.489320 0.808754 0.339724 O\n0.510680 0.191246 0.839724 O\n0.191246 0.510680 0.839724 O\n0.808754 0.489320 0.339724 O\n0.853917 0.853917 0.887801 O\n0.146083 0.146083 0.387801 O\n0.808887 0.062858 0.384487 O\n0.191113 0.937142 0.884487 O\n0.937142 0.191113 0.884487 O\n0.062858 0.808887 0.384487 O\n0.298635 0.752344 0.584423 O\n0.701365 0.247656 0.084423 O\n0.247656 0.701365 0.084423 O\n0.752344 0.298635 0.584423 O\n0.991023 0.562811 0.576096 O\n0.008977 0.437189 0.076096 O\n0.437189 0.008977 0.076096 O\n0.562811 0.991023 0.576096 O\n0.625578 0.625578 0.566824 O\n0.374422 0.374422 0.066824 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 2.9680868989612734,
"density_atomic": 0.07622005111039214,
"volume": 655.9953617399609,
"volume_molar": 7.900992812610327,
"formula_full": "Ca10 Al12 O28",
"formula_reduced": "Ca5Al6O14",
"formula_anonymous": "A5B6C14",
"energy": -375.60059127,
"energy_per_atom": -7.5120118254,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.36459127,
"band_gap": 4.226,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000656,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.029000Z",
"spacegroup": 36
},
{
"id": "mp-1014231",
"created_at": "2022-09-04T14:39:07.701891Z",
"structure_string": "Hf2 Zn1\n1.0\n-1.627430 1.627430 5.631676\n1.627430 -1.627430 5.631676\n1.627430 1.627430 -5.631676\nHf Zn\n2 1\ndirect\n0.659030 0.659030 0.000000 Hf\n0.340970 0.340970 0.000000 Hf\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Hf",
"Zn"
],
"chemical_system": "Hf-Zn",
"density": 11.755995457951897,
"density_atomic": 0.05028274371219847,
"volume": 59.66261541277445,
"volume_molar": 11.97655560418244,
"formula_full": "Hf2 Zn1",
"formula_reduced": "Hf2Zn",
"formula_anonymous": "AB2",
"energy": -21.70724355,
"energy_per_atom": -7.23574785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.70724355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008788,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.363000Z",
"spacegroup": 139
},
{
"id": "mp-1105660",
"created_at": "2022-09-04T14:39:06.950515Z",
"structure_string": "U4 Ru4 S12\n1.0\n5.918495 0.000000 0.000000\n0.000000 6.931178 0.000000\n0.000000 0.000000 8.708518\nU Ru S\n4 4 12\ndirect\n0.429118 0.876460 0.250000 U\n0.070882 0.376460 0.250000 U\n0.570882 0.123540 0.750000 U\n0.929118 0.623540 0.750000 U\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.661289 0.550698 0.250000 S\n0.838711 0.050698 0.250000 S\n0.338711 0.449302 0.750000 S\n0.161289 0.949302 0.750000 S\n0.650365 0.818398 0.557809 S\n0.849635 0.318398 0.942191 S\n0.349635 0.181602 0.057809 S\n0.150365 0.681602 0.442191 S\n0.349635 0.181602 0.442191 S\n0.150365 0.681602 0.057809 S\n0.650365 0.818398 0.942191 S\n0.849635 0.318398 0.557809 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"U",
"Ru",
"S"
],
"chemical_system": "Ru-S-U",
"density": 8.093364292101109,
"density_atomic": 0.0559844485371205,
"volume": 357.24206494128447,
"volume_molar": 10.75681000234738,
"formula_full": "U4 Ru4 S12",
"formula_reduced": "URuS3",
"formula_anonymous": "ABC3",
"energy": -157.98883183,
"energy_per_atom": -7.8994415915000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.95283183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.375000Z",
"spacegroup": 62
},
{
"id": "mp-23403",
"created_at": "2022-09-04T14:39:06.562941Z",
"structure_string": "Sb16 I16 F80\n1.0\n16.457678 0.000000 0.000000\n0.000000 8.560844 0.000000\n0.000000 2.862381 16.816793\nSb I F\n16 16 80\ndirect\n0.219234 0.136941 0.274850 Sb\n0.719234 0.863059 0.225150 Sb\n0.780766 0.863059 0.725150 Sb\n0.280766 0.136941 0.774850 Sb\n0.240158 0.022405 0.033351 Sb\n0.740158 0.977595 0.466649 Sb\n0.759842 0.977595 0.966649 Sb\n0.259842 0.022405 0.533351 Sb\n0.994833 0.912534 0.268967 Sb\n0.494833 0.087466 0.231033 Sb\n0.005167 0.087466 0.731033 Sb\n0.505167 0.912534 0.768967 Sb\n0.286055 0.586056 0.302805 Sb\n0.786055 0.413944 0.197195 Sb\n0.713945 0.413944 0.697195 Sb\n0.213945 0.586056 0.802805 Sb\n0.507647 0.730031 0.520002 I\n0.007647 0.269969 0.979998 I\n0.492353 0.269969 0.479998 I\n0.992353 0.730031 0.020002 I\n0.584590 0.498162 0.405655 I\n0.084590 0.501838 0.094345 I\n0.415410 0.501838 0.594345 I\n0.915410 0.498162 0.905655 I\n0.518906 0.652131 0.085538 I\n0.018906 0.347869 0.414462 I\n0.481094 0.347869 0.914462 I\n0.981094 0.652131 0.585538 I\n0.384145 0.569709 0.021932 I\n0.884145 0.430291 0.478068 I\n0.615855 0.430291 0.978068 I\n0.115855 0.569709 0.521932 I\n0.174295 0.280131 0.182593 F\n0.674295 0.719869 0.317407 F\n0.825705 0.719869 0.817407 F\n0.325705 0.280131 0.682593 F\n0.249708 0.995244 0.647499 F\n0.749708 0.004756 0.852501 F\n0.750292 0.004756 0.352501 F\n0.250292 0.995244 0.147499 F\n0.280828 0.805230 0.311666 F\n0.780828 0.194770 0.188334 F\n0.719172 0.194770 0.688334 F\n0.219172 0.805230 0.811666 F\n0.242942 0.245445 0.524746 F\n0.742942 0.754555 0.975254 F\n0.757058 0.754555 0.475254 F\n0.257058 0.245445 0.024746 F\n0.375988 0.055564 0.544527 F\n0.875988 0.944436 0.955473 F\n0.624012 0.944436 0.455473 F\n0.124012 0.055564 0.044527 F\n0.139748 0.224080 0.342038 F\n0.639748 0.775920 0.157962 F\n0.860252 0.775920 0.657962 F\n0.360252 0.224080 0.842038 F\n0.289562 0.353796 0.296630 F\n0.789562 0.646204 0.203370 F\n0.710438 0.646204 0.703370 F\n0.210438 0.353796 0.796630 F\n0.113007 0.974236 0.260720 F\n0.613007 0.025764 0.239280 F\n0.886993 0.025764 0.739280 F\n0.386993 0.974236 0.760720 F\n0.276711 0.049873 0.419081 F\n0.776711 0.950127 0.080919 F\n0.723289 0.950127 0.580919 F\n0.223289 0.049873 0.919081 F\n0.146677 0.986951 0.520455 F\n0.646677 0.013049 0.979545 F\n0.853323 0.013049 0.479545 F\n0.353323 0.986951 0.020455 F\n0.280681 0.800325 0.540570 F\n0.780681 0.199675 0.959430 F\n0.719319 0.199675 0.459430 F\n0.219319 0.800325 0.040570 F\n0.974897 0.100936 0.311707 F\n0.474897 0.899064 0.188293 F\n0.025103 0.899064 0.688293 F\n0.525103 0.100936 0.811707 F\n0.018242 0.798976 0.372561 F\n0.518242 0.201024 0.127439 F\n0.981758 0.201024 0.627439 F\n0.481758 0.798976 0.872561 F\n0.021847 0.729402 0.224274 F\n0.521847 0.270598 0.275726 F\n0.978153 0.270598 0.775726 F\n0.478153 0.729402 0.724274 F\n0.378673 0.552624 0.370763 F\n0.878673 0.447376 0.129237 F\n0.621327 0.447376 0.629237 F\n0.121327 0.552624 0.870763 F\n0.979818 0.027819 0.164056 F\n0.479818 0.972181 0.335944 F\n0.020182 0.972181 0.835944 F\n0.520182 0.027819 0.664056 F\n0.382459 0.148292 0.221401 F\n0.882459 0.851708 0.278599 F\n0.617541 0.851708 0.778599 F\n0.117541 0.148292 0.721401 F\n0.691941 0.400121 0.263184 F\n0.191941 0.599879 0.236816 F\n0.308059 0.599879 0.736816 F\n0.808059 0.400121 0.763184 F\n0.717876 0.471020 0.105184 F\n0.217876 0.528980 0.394816 F\n0.282124 0.528980 0.894816 F\n0.782124 0.471020 0.605184 F\n0.854502 0.380369 0.288453 F\n0.354502 0.619631 0.211547 F\n0.145498 0.619631 0.711547 F\n0.645498 0.380369 0.788453 F\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Sb",
"I",
"F"
],
"chemical_system": "F-I-Sb",
"density": 3.853588191673423,
"density_atomic": 0.047270446019010114,
"volume": 2369.345107405132,
"volume_molar": 12.739758701616983,
"formula_full": "Sb16 I16 F80",
"formula_reduced": "SbIF5",
"formula_anonymous": "ABC5",
"energy": -498.54718044,
"energy_per_atom": -4.4513141110714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.58718044,
"band_gap": 2.0215,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1474439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.409000Z",
"spacegroup": 14
},
{
"id": "mp-541285",
"created_at": "2022-09-04T14:39:06.963241Z",
"structure_string": "Th4 Te8 O24\n1.0\n11.429850 0.000000 0.000000\n0.000000 7.272453 0.000000\n0.000000 4.981206 7.303176\nTh Te O\n4 8 24\ndirect\n0.091397 0.253505 0.003649 Th\n0.591397 0.746495 0.496351 Th\n0.908603 0.746495 0.996351 Th\n0.408603 0.253505 0.503649 Th\n0.278593 0.808970 0.424810 Te\n0.778593 0.191030 0.075190 Te\n0.721407 0.191030 0.575190 Te\n0.221407 0.808970 0.924810 Te\n0.921569 0.725668 0.549372 Te\n0.421569 0.274332 0.950628 Te\n0.078431 0.274332 0.450628 Te\n0.578431 0.725668 0.049372 Te\n0.249772 0.965510 0.170358 O\n0.749772 0.034490 0.329642 O\n0.750228 0.034490 0.829642 O\n0.250228 0.965510 0.670358 O\n0.402477 0.998530 0.408797 O\n0.902477 0.001470 0.091203 O\n0.597523 0.001470 0.591203 O\n0.097523 0.998530 0.908797 O\n0.402179 0.613448 0.453404 O\n0.902179 0.386552 0.046596 O\n0.597821 0.386552 0.546596 O\n0.097821 0.613448 0.953404 O\n0.016730 0.472132 0.709722 O\n0.516730 0.527868 0.790278 O\n0.983270 0.527868 0.290278 O\n0.483270 0.472132 0.209722 O\n0.901754 0.853709 0.687198 O\n0.401754 0.146291 0.812802 O\n0.098246 0.146291 0.312802 O\n0.598246 0.853709 0.187198 O\n0.776194 0.573651 0.613784 O\n0.276194 0.426349 0.886216 O\n0.223806 0.426349 0.386216 O\n0.723806 0.573651 0.113784 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Th",
"Te",
"O"
],
"chemical_system": "O-Te-Th",
"density": 6.381445195462871,
"density_atomic": 0.05930199170557468,
"volume": 607.0622413279893,
"volume_molar": 10.15503963155067,
"formula_full": "Th4 Te8 O24",
"formula_reduced": "Th(TeO3)2",
"formula_anonymous": "AB2C6",
"energy": -262.32545383,
"energy_per_atom": -7.286818161944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.83745383,
"band_gap": 3.4195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.198000Z",
"spacegroup": 14
},
{
"id": "mp-1019516",
"created_at": "2022-09-04T14:39:06.568749Z",
"structure_string": "Ba32 Ga8 N24 O8\n1.0\n7.987433 0.000000 0.000000\n0.000000 8.025366 0.000000\n0.000000 0.000000 25.011590\nBa Ga N O\n32 8 24 8\ndirect\n0.165991 0.857439 0.436821 Ba\n0.834009 0.357439 0.063179 Ba\n0.334009 0.142561 0.936821 Ba\n0.665991 0.642561 0.563179 Ba\n0.834009 0.142561 0.563179 Ba\n0.165991 0.642561 0.936821 Ba\n0.665991 0.857439 0.063179 Ba\n0.334009 0.357439 0.436821 Ba\n0.357449 0.518938 0.061206 Ba\n0.642551 0.018938 0.438794 Ba\n0.142551 0.481062 0.561206 Ba\n0.857449 0.981062 0.938794 Ba\n0.642551 0.481062 0.938794 Ba\n0.357449 0.981062 0.561206 Ba\n0.857449 0.518938 0.438794 Ba\n0.142551 0.018938 0.061206 Ba\n0.263359 0.953141 0.266457 Ba\n0.736641 0.453141 0.233543 Ba\n0.236641 0.046859 0.766457 Ba\n0.763359 0.546859 0.733543 Ba\n0.736641 0.046859 0.733543 Ba\n0.263359 0.546859 0.766457 Ba\n0.763359 0.953141 0.233543 Ba\n0.236641 0.453141 0.266457 Ba\n0.040533 0.691156 0.149727 Ba\n0.959467 0.191156 0.350273 Ba\n0.459467 0.308844 0.649727 Ba\n0.540533 0.808844 0.850273 Ba\n0.959467 0.308844 0.850273 Ba\n0.040533 0.808844 0.649727 Ba\n0.540533 0.691156 0.350273 Ba\n0.459467 0.191156 0.149727 Ba\n0.484376 0.706300 0.171455 Ga\n0.515624 0.206300 0.328545 Ga\n0.015624 0.293700 0.671455 Ga\n0.984376 0.793700 0.828545 Ga\n0.515624 0.293700 0.828545 Ga\n0.484376 0.793700 0.671455 Ga\n0.984376 0.706300 0.328545 Ga\n0.015624 0.206300 0.171455 Ga\n0.138824 0.574450 0.372332 N\n0.861176 0.074450 0.127668 N\n0.361176 0.425550 0.872332 N\n0.638824 0.925550 0.627668 N\n0.861176 0.425550 0.627668 N\n0.138824 0.925550 0.872332 N\n0.638824 0.574450 0.127668 N\n0.361176 0.074450 0.372332 N\n0.348850 0.860983 0.131949 N\n0.651150 0.360983 0.368051 N\n0.151150 0.139017 0.631949 N\n0.848850 0.639017 0.868051 N\n0.651150 0.139017 0.868051 N\n0.348850 0.639017 0.631949 N\n0.848850 0.860983 0.368051 N\n0.151150 0.360983 0.131949 N\n0.491239 0.691393 0.247219 N\n0.508761 0.191393 0.252781 N\n0.008761 0.308607 0.747219 N\n0.991239 0.808607 0.752781 N\n0.508761 0.308607 0.752781 N\n0.491239 0.808607 0.747219 N\n0.991239 0.691393 0.252781 N\n0.008761 0.191393 0.247219 N\n0.974325 0.768338 0.025338 O\n0.025675 0.268338 0.474662 O\n0.525675 0.231662 0.525338 O\n0.474325 0.731662 0.974662 O\n0.025675 0.231662 0.974662 O\n0.974325 0.731662 0.525338 O\n0.474325 0.768338 0.474662 O\n0.525675 0.268338 0.025338 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ba",
"Ga",
"N",
"O"
],
"chemical_system": "Ba-Ga-N-O",
"density": 5.609792154392832,
"density_atomic": 0.04490752491844371,
"volume": 1603.2947736656336,
"volume_molar": 13.41009278720387,
"formula_full": "Ba32 Ga8 N24 O8",
"formula_reduced": "Ba4GaN3O",
"formula_anonymous": "ABC3D4",
"energy": -402.03374315,
"energy_per_atom": -5.583801988194445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.87374315,
"band_gap": 1.2876000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0284314,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.786000Z",
"spacegroup": 61
},
{
"id": "mp-562364",
"created_at": "2022-09-04T14:39:06.987079Z",
"structure_string": "Cr4 Ag4 O14\n1.0\n6.631964 0.000000 0.000000\n-0.605417 6.971336 0.000000\n-2.632376 -0.484338 6.680800\nCr Ag O\n4 4 14\ndirect\n0.760391 0.663207 0.984481 Cr\n0.239609 0.336793 0.015519 Cr\n0.200075 0.844618 0.312252 Cr\n0.799925 0.155382 0.687748 Cr\n0.752621 0.153413 0.183925 Ag\n0.731842 0.633757 0.454954 Ag\n0.247379 0.846587 0.816075 Ag\n0.268158 0.366243 0.545046 Ag\n0.844413 0.295592 0.521705 O\n0.631935 0.851638 0.000362 O\n0.265964 0.493278 0.856493 O\n0.042825 0.746470 0.061818 O\n0.546447 0.137483 0.667494 O\n0.886863 0.944580 0.666431 O\n0.675338 0.570247 0.753671 O\n0.368065 0.148362 0.999638 O\n0.734036 0.506722 0.143507 O\n0.113137 0.055420 0.333569 O\n0.453553 0.862517 0.332506 O\n0.957175 0.253530 0.938182 O\n0.155587 0.704408 0.478295 O\n0.324662 0.429753 0.246329 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Cr",
"Ag",
"O"
],
"chemical_system": "Ag-Cr-O",
"density": 4.641934861574692,
"density_atomic": 0.07122558664577629,
"volume": 308.8777648039858,
"volume_molar": 8.455024442198985,
"formula_full": "Cr4 Ag4 O14",
"formula_reduced": "Cr2Ag2O7",
"formula_anonymous": "A2B2C7",
"energy": -147.37482794000002,
"energy_per_atom": -6.698855815454547,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.76082794,
"band_gap": 1.4355,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.62e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.999000Z",
"spacegroup": 2
},
{
"id": "mp-18258",
"created_at": "2022-09-04T14:39:06.364374Z",
"structure_string": "Ba4 Tb8 O16\n1.0\n3.503560 0.000000 0.000000\n0.000000 10.543177 0.000000\n0.000000 0.000000 12.267241\nBa Tb O\n4 8 16\ndirect\n0.750000 0.746863 0.851354 Ba\n0.250000 0.253137 0.148646 Ba\n0.750000 0.246863 0.648646 Ba\n0.250000 0.753137 0.351354 Ba\n0.250000 0.425837 0.388934 Tb\n0.750000 0.574163 0.611066 Tb\n0.250000 0.925837 0.111066 Tb\n0.750000 0.074163 0.888934 Tb\n0.750000 0.077566 0.390464 Tb\n0.250000 0.922434 0.609536 Tb\n0.750000 0.577566 0.109536 Tb\n0.250000 0.422434 0.890464 Tb\n0.250000 0.429497 0.574267 O\n0.750000 0.570503 0.425733 O\n0.250000 0.929497 0.925733 O\n0.750000 0.070503 0.074267 O\n0.250000 0.518803 0.217231 O\n0.750000 0.481197 0.782769 O\n0.250000 0.018803 0.282769 O\n0.750000 0.981197 0.717231 O\n0.250000 0.115865 0.518481 O\n0.750000 0.884135 0.481519 O\n0.250000 0.615865 0.981519 O\n0.750000 0.384135 0.018481 O\n0.750000 0.290508 0.339860 O\n0.250000 0.709492 0.660140 O\n0.750000 0.790508 0.160140 O\n0.250000 0.209492 0.839860 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Tb",
"O"
],
"chemical_system": "Ba-O-Tb",
"density": 7.6101839934745135,
"density_atomic": 0.0617916905211556,
"volume": 453.1353611439656,
"volume_molar": 9.745874743365698,
"formula_full": "Ba4 Tb8 O16",
"formula_reduced": "BaTb2O4",
"formula_anonymous": "AB2C4",
"energy": -226.50883607000003,
"energy_per_atom": -8.089601288214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.51683607,
"band_gap": 3.2062000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029375,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.566000Z",
"spacegroup": 62
},
{
"id": "mp-4019",
"created_at": "2022-09-04T14:39:07.002949Z",
"structure_string": "Ca4 Ti4 O12\n1.0\n5.407760 0.000000 0.000000\n0.000000 5.507429 0.000000\n0.000000 0.000000 7.694012\nCa Ti O\n4 4 12\ndirect\n0.509094 0.542875 0.750000 Ca\n0.490906 0.457125 0.250000 Ca\n0.990906 0.042875 0.750000 Ca\n0.009094 0.957125 0.250000 Ca\n0.000000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.078086 0.480194 0.750000 O\n0.921914 0.519806 0.250000 O\n0.421914 0.980194 0.750000 O\n0.578086 0.019806 0.250000 O\n0.790623 0.790038 0.958971 O\n0.209377 0.209962 0.458971 O\n0.209377 0.209962 0.041029 O\n0.790623 0.790038 0.541029 O\n0.709377 0.290038 0.958971 O\n0.290623 0.709962 0.458971 O\n0.290623 0.709962 0.041029 O\n0.709377 0.290038 0.541029 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.9404643432524105,
"density_atomic": 0.08727921272644591,
"volume": 229.14963798636475,
"volume_molar": 6.899856875284658,
"formula_full": "Ca4 Ti4 O12",
"formula_reduced": "CaTiO3",
"formula_anonymous": "ABC3",
"energy": -170.10164279000003,
"energy_per_atom": -8.5050821395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.85764279,
"band_gap": 2.3053,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.56e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.759000Z",
"spacegroup": 62
},
{
"id": "mp-362",
"created_at": "2022-09-04T14:39:07.598147Z",
"structure_string": "Ni3 S2\n1.0\n2.886657 -2.854825 0.000000\n2.886657 2.854825 0.000000\n0.063312 0.000000 4.059410\nNi S\n3 2\ndirect\n0.756090 0.243910 0.500000 Ni\n0.243910 0.500000 0.756090 Ni\n0.500000 0.756090 0.243910 Ni\n0.254626 0.254626 0.254626 S\n0.745374 0.745374 0.745374 S\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ni",
"S"
],
"chemical_system": "Ni-S",
"density": 5.961738946574398,
"density_atomic": 0.074731279360852,
"volume": 66.90638836593037,
"volume_molar": 8.058393769657181,
"formula_full": "Ni3 S2",
"formula_reduced": "Ni3S2",
"formula_anonymous": "A2B3",
"energy": -28.47239639,
"energy_per_atom": -5.694479278,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.46639639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001056,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.956000Z",
"spacegroup": 155
},
{
"id": "mp-19185",
"created_at": "2022-09-04T14:39:08.758622Z",
"structure_string": "Mn6 B4 O12\n1.0\n4.693329 0.000006 0.000001\n0.000007 5.755211 0.000000\n0.000001 0.000000 8.818009\nMn B O\n6 4 12\ndirect\n0.000001 0.000000 0.000025 Mn\n0.499998 0.999996 0.687830 Mn\n0.000000 0.500001 0.188079 Mn\n0.500001 0.500000 0.499982 Mn\n0.000000 0.500001 0.812129 Mn\n0.500000 0.000000 0.311904 Mn\n0.038319 0.243141 0.500023 B\n0.461686 0.743139 0.999984 B\n0.961681 0.756859 0.500022 B\n0.538314 0.256861 0.999984 B\n0.253202 0.318106 0.000022 O\n0.753209 0.181899 0.499981 O\n0.246790 0.818101 0.499980 O\n0.746799 0.681894 0.000022 O\n0.311534 0.787812 0.134559 O\n0.811530 0.712191 0.365455 O\n0.311632 0.787701 0.865445 O\n0.688368 0.212299 0.865446 O\n0.811635 0.712292 0.634557 O\n0.188366 0.287708 0.634557 O\n0.688466 0.212188 0.134559 O\n0.188470 0.287809 0.365455 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mn",
"B",
"O"
],
"chemical_system": "B-Mn-O",
"density": 3.9380482219160173,
"density_atomic": 0.09236552294609292,
"volume": 238.18411132517284,
"volume_molar": 6.519901114525913,
"formula_full": "Mn6 B4 O12",
"formula_reduced": "Mn3(BO3)2",
"formula_anonymous": "A2B3C6",
"energy": -194.66110063,
"energy_per_atom": -8.848231846818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.40910063,
"band_gap": 2.0333,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.516000Z",
"spacegroup": 58
}
]
}