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=47",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=45",
"results": [
{
"id": "mp-759725",
"created_at": "2022-09-04T14:39:36.545482Z",
"structure_string": "V4 O4 F12\n1.0\n4.914218 0.000000 0.000000\n0.000000 5.650224 0.000000\n0.000000 0.000000 10.071659\nV O F\n4 4 12\ndirect\n0.468683 0.114752 0.740212 V\n0.468683 0.385248 0.240212 V\n0.968683 0.614752 0.759788 V\n0.968683 0.885248 0.259788 V\n0.260904 0.187690 0.184421 O\n0.260904 0.312310 0.684421 O\n0.760904 0.812310 0.815579 O\n0.760904 0.687690 0.315579 O\n0.175245 0.554958 0.900602 F\n0.175245 0.945042 0.400602 F\n0.245264 0.825175 0.689431 F\n0.245264 0.674825 0.189431 F\n0.346866 0.058304 0.902833 F\n0.346866 0.441696 0.402833 F\n0.675245 0.054958 0.599398 F\n0.675245 0.445042 0.099398 F\n0.745264 0.325175 0.810569 F\n0.745264 0.174825 0.310569 F\n0.846866 0.941696 0.097167 F\n0.846866 0.558304 0.597167 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 2.943647830337035,
"density_atomic": 0.07151693580465719,
"volume": 279.6540396337506,
"volume_molar": 8.420579953885326,
"formula_full": "V4 O4 F12",
"formula_reduced": "VOF3",
"formula_anonymous": "ABC3",
"energy": -132.39035823,
"energy_per_atom": -6.6195179115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.29835823,
"band_gap": 2.7839,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.797000Z",
"spacegroup": 33
},
{
"id": "mp-557626",
"created_at": "2022-09-04T14:39:07.799526Z",
"structure_string": "Gd8 Ti4 O20\n1.0\n3.770939 0.000000 0.000000\n0.000000 10.563077 0.000000\n0.000000 0.000000 11.417061\nGd Ti O\n8 4 20\ndirect\n0.750000 0.363214 0.443918 Gd\n0.250000 0.636786 0.556082 Gd\n0.750000 0.888075 0.722675 Gd\n0.750000 0.388075 0.777325 Gd\n0.250000 0.111925 0.277325 Gd\n0.250000 0.611925 0.222675 Gd\n0.750000 0.863214 0.056082 Gd\n0.250000 0.136786 0.943918 Gd\n0.250000 0.176912 0.620714 Ti\n0.750000 0.323088 0.120714 Ti\n0.750000 0.823088 0.379286 Ti\n0.250000 0.676912 0.879286 Ti\n0.750000 0.239381 0.270005 O\n0.250000 0.260619 0.770005 O\n0.250000 0.224119 0.459071 O\n0.750000 0.006483 0.895687 O\n0.750000 0.987906 0.344398 O\n0.250000 0.493517 0.395687 O\n0.750000 0.506483 0.604313 O\n0.750000 0.775881 0.540929 O\n0.250000 0.765165 0.382132 O\n0.750000 0.734835 0.882132 O\n0.750000 0.275881 0.959071 O\n0.750000 0.487906 0.155602 O\n0.250000 0.265165 0.117868 O\n0.250000 0.012094 0.655602 O\n0.750000 0.234835 0.617868 O\n0.250000 0.993517 0.104313 O\n0.750000 0.739381 0.229995 O\n0.250000 0.724119 0.040929 O\n0.250000 0.512094 0.844398 O\n0.250000 0.760619 0.729995 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Gd",
"Ti",
"O"
],
"chemical_system": "Gd-O-Ti",
"density": 6.4609233834758495,
"density_atomic": 0.07036483993871652,
"volume": 454.77258283924255,
"volume_molar": 8.558451586395872,
"formula_full": "Gd8 Ti4 O20",
"formula_reduced": "Gd2TiO5",
"formula_anonymous": "AB2C5",
"energy": -365.65820978,
"energy_per_atom": -11.426819055625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.91820978,
"band_gap": 2.8111000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.925000Z",
"spacegroup": 62
},
{
"id": "mp-1096674",
"created_at": "2022-09-04T14:39:23.055448Z",
"structure_string": "Li2 Ca1 Mg1\n1.0\n-6.310738 6.509236 8.917315\n6.310738 -6.509236 8.917315\n6.310738 6.509236 -8.917315\nLi Ca Mg\n2 1 1\ndirect\n0.765712 0.000000 0.765712 Li\n0.234288 0.000000 0.234288 Li\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ca",
"Mg"
],
"chemical_system": "Ca-Li-Mg",
"density": 0.08869771252711899,
"density_atomic": 0.0027299564817628145,
"volume": 1465.2248219785101,
"volume_molar": 220.59475307501324,
"formula_full": "Li2 Ca1 Mg1",
"formula_reduced": "Li2CaMg",
"formula_anonymous": "ABC2",
"energy": -2.70540902,
"energy_per_atom": -0.676352255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.70540902,
"band_gap": 0.6532000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.967000Z",
"spacegroup": 71
},
{
"id": "mp-755287",
"created_at": "2022-09-04T14:39:07.791412Z",
"structure_string": "Ca3 Cd1 O4\n1.0\n3.395370 -4.818791 0.000000\n3.395370 4.818791 0.000000\n0.000000 0.000000 3.422728\nCa Cd O\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Cd\n0.253219 0.746781 0.000000 O\n0.745589 0.745589 0.500000 O\n0.254411 0.254411 0.500000 O\n0.746781 0.253219 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Cd",
"O"
],
"chemical_system": "Ca-Cd-O",
"density": 4.397998080362771,
"density_atomic": 0.07142699938931812,
"volume": 112.00246501180051,
"volume_molar": 8.431182622100472,
"formula_full": "Ca3 Cd1 O4",
"formula_reduced": "Ca3CdO4",
"formula_anonymous": "AB3C4",
"energy": -49.41851207,
"energy_per_atom": -6.17731400875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.67051207,
"band_gap": 2.52,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.903000Z",
"spacegroup": 65
},
{
"id": "mp-559294",
"created_at": "2022-09-04T14:39:19.750137Z",
"structure_string": "K16 W4 S12 O56\n1.0\n14.283170 0.000000 0.000000\n0.000000 9.659998 0.000000\n0.000000 9.438053 10.459776\nK W S O\n16 4 12 56\ndirect\n0.494684 0.693858 0.799866 K\n0.325931 0.986940 0.834536 K\n0.219735 0.476651 0.771268 K\n0.719735 0.523349 0.728732 K\n0.458608 0.733700 0.474674 K\n0.994684 0.306142 0.700134 K\n0.958608 0.266300 0.025326 K\n0.780265 0.523349 0.228732 K\n0.041392 0.733700 0.974674 K\n0.541392 0.266300 0.525326 K\n0.280265 0.476651 0.271268 K\n0.825931 0.013060 0.665464 K\n0.174069 0.986940 0.334536 K\n0.505316 0.306142 0.200134 K\n0.005316 0.693858 0.299866 K\n0.674069 0.013060 0.165464 K\n0.122119 0.082551 0.583797 W\n0.377881 0.082551 0.083797 W\n0.622119 0.917449 0.916203 W\n0.877881 0.917449 0.416203 W\n0.155817 0.978585 0.047135 S\n0.497267 0.292666 0.793618 S\n0.780502 0.544827 0.477982 S\n0.655817 0.021415 0.452865 S\n0.002733 0.292666 0.293618 S\n0.997267 0.707334 0.706382 S\n0.280502 0.455173 0.022018 S\n0.844183 0.021415 0.952865 S\n0.219498 0.455173 0.522018 S\n0.502733 0.707334 0.206382 S\n0.344183 0.978585 0.547135 S\n0.719498 0.544827 0.977982 S\n0.304092 0.539543 0.443956 O\n0.492784 0.138752 0.096089 O\n0.586040 0.786579 0.118499 O\n0.739721 0.960025 0.986147 O\n0.607320 0.911222 0.576620 O\n0.380429 0.017089 0.625711 O\n0.653888 0.223746 0.381789 O\n0.144309 0.589526 0.481415 O\n0.119571 0.017089 0.125711 O\n0.804092 0.460457 0.056044 O\n0.833591 0.026838 0.263829 O\n0.236030 0.328263 0.660044 O\n0.476009 0.300599 0.688865 O\n0.260279 0.039975 0.013853 O\n0.736030 0.671737 0.839956 O\n0.695908 0.460457 0.556044 O\n0.992784 0.861248 0.403911 O\n0.025691 0.527524 0.749261 O\n0.474309 0.527524 0.249261 O\n0.153888 0.776254 0.118211 O\n0.855691 0.410474 0.518585 O\n0.581046 0.159069 0.873237 O\n0.523991 0.699401 0.311135 O\n0.763970 0.671737 0.339956 O\n0.507216 0.861248 0.903911 O\n0.892680 0.911222 0.076620 O\n0.525691 0.472476 0.750739 O\n0.913960 0.786579 0.618499 O\n0.678643 0.666724 0.008396 O\n0.023991 0.300599 0.188865 O\n0.760279 0.960025 0.486147 O\n0.321357 0.333276 0.991604 O\n0.821357 0.666724 0.508396 O\n0.107320 0.088778 0.923380 O\n0.392680 0.088778 0.423380 O\n0.666409 0.026838 0.763829 O\n0.974309 0.472476 0.250739 O\n0.166409 0.973162 0.736171 O\n0.418954 0.840931 0.126763 O\n0.333591 0.973162 0.236171 O\n0.355691 0.589526 0.981415 O\n0.007216 0.138752 0.596089 O\n0.619571 0.982911 0.374289 O\n0.239721 0.039975 0.513853 O\n0.413960 0.213421 0.881501 O\n0.195908 0.539543 0.943956 O\n0.918954 0.159069 0.373237 O\n0.846112 0.223746 0.881789 O\n0.263970 0.328263 0.160044 O\n0.346112 0.776254 0.618211 O\n0.081046 0.840931 0.626763 O\n0.976009 0.699401 0.811135 O\n0.086040 0.213421 0.381501 O\n0.178643 0.333276 0.491604 O\n0.644309 0.410474 0.018585 O\n0.880429 0.982911 0.874289 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"K",
"W",
"S",
"O"
],
"chemical_system": "K-O-S-W",
"density": 3.0395210004556845,
"density_atomic": 0.06097595997409632,
"volume": 1443.1917109199096,
"volume_molar": 9.87625412139196,
"formula_full": "K16 W4 S12 O56",
"formula_reduced": "K4WS3O14",
"formula_anonymous": "AB3C4D14",
"energy": -587.76988311,
"energy_per_atom": -6.679203217159091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.54588311,
"band_gap": 4.0388,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.396000Z",
"spacegroup": 14
},
{
"id": "mp-1517174",
"created_at": "2022-09-04T14:40:11.741361Z",
"structure_string": "Sr4 Ca4 Bi4 Sb4 O24\n1.0\n8.440134 0.000000 0.000000\n0.000000 8.432839 0.000000\n0.000000 0.000000 8.442511\nSr Ca Bi Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.753268 0.750485 0.749685 Bi\n0.246732 0.249515 0.749685 Bi\n0.246732 0.750485 0.250315 Bi\n0.753268 0.249515 0.250315 Bi\n0.247303 0.250046 0.250526 Sb\n0.752697 0.749954 0.250526 Sb\n0.752697 0.250046 0.749474 Sb\n0.247303 0.749954 0.749474 Sb\n0.018390 0.194461 0.296650 O\n0.981610 0.805539 0.296650 O\n0.981610 0.194461 0.703350 O\n0.018390 0.805539 0.703350 O\n0.284139 0.019505 0.200797 O\n0.284139 0.980495 0.799203 O\n0.715861 0.980495 0.200797 O\n0.715861 0.019505 0.799203 O\n0.191468 0.293018 0.021588 O\n0.808532 0.293018 0.978412 O\n0.191468 0.706982 0.978412 O\n0.808532 0.706982 0.021588 O\n0.479857 0.294048 0.214260 O\n0.520143 0.705952 0.214260 O\n0.520143 0.294048 0.785740 O\n0.479857 0.705952 0.785740 O\n0.213477 0.481784 0.297287 O\n0.213477 0.518216 0.702713 O\n0.786523 0.518216 0.297287 O\n0.786523 0.481784 0.702713 O\n0.296827 0.216444 0.482865 O\n0.703173 0.216444 0.517135 O\n0.296827 0.783556 0.517135 O\n0.703173 0.783556 0.482865 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-Ca-O-Sb-Sr",
"density": 6.128649501329817,
"density_atomic": 0.06656795348788792,
"volume": 600.8897360390991,
"volume_molar": 9.046606429166749,
"formula_full": "Sr4 Ca4 Bi4 Sb4 O24",
"formula_reduced": "SrCaBiSbO6",
"formula_anonymous": "ABCDE6",
"energy": -262.02460853,
"energy_per_atom": -6.55061521325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.53660853,
"band_gap": 2.0045,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.776000Z",
"spacegroup": 16
},
{
"id": "mp-1519658",
"created_at": "2022-09-04T14:39:30.337672Z",
"structure_string": "K1 Ca1 Hf1 Sb1 O6\n1.0\n0.000000 -4.055471 -4.055471\n4.055471 0.000000 -4.055471\n4.055471 -4.055471 0.000000\nK Ca Hf Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sb\n0.745633 0.254367 0.254367 O\n0.254367 0.745633 0.745633 O\n0.745633 0.254367 0.745633 O\n0.254367 0.745633 0.254367 O\n0.745633 0.745633 0.254367 O\n0.254367 0.254367 0.745633 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Hf",
"Sb",
"O"
],
"chemical_system": "Ca-Hf-K-O-Sb",
"density": 5.9180021063371235,
"density_atomic": 0.07496285245667643,
"volume": 133.39940613625046,
"volume_molar": 8.03350001052908,
"formula_full": "K1 Ca1 Hf1 Sb1 O6",
"formula_reduced": "KCaHfSbO6",
"formula_anonymous": "ABCDE6",
"energy": -75.62842878,
"energy_per_atom": -7.562842878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.50642878,
"band_gap": 3.3114,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.259000Z",
"spacegroup": 216
},
{
"id": "mp-1518152",
"created_at": "2022-09-04T14:39:33.781100Z",
"structure_string": "K1 Ca1 Ce1 Bi1 O6\n1.0\n-0.000000 -4.318686 -4.318686\n4.318686 -0.000000 -4.318686\n4.318686 -4.318686 -0.000000\nK Ca Ce Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ce\n-0.000000 0.000000 0.000000 Bi\n0.754833 0.245167 0.245167 O\n0.245167 0.754833 0.754833 O\n0.754833 0.245167 0.754833 O\n0.245167 0.754833 0.245167 O\n0.754833 0.754833 0.245167 O\n0.245167 0.245167 0.754833 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Ce",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Ce-K-O",
"density": 5.404039028174607,
"density_atomic": 0.06207476982993574,
"volume": 161.09604638723076,
"volume_molar": 9.701430672233933,
"formula_full": "K1 Ca1 Ce1 Bi1 O6",
"formula_reduced": "KCaCeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -67.59489927,
"energy_per_atom": -6.759489927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.47289927,
"band_gap": 1.7974,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.573000Z",
"spacegroup": 216
},
{
"id": "mp-754003",
"created_at": "2022-09-04T14:39:45.291591Z",
"structure_string": "W2 O2 F8\n1.0\n5.257785 0.000000 0.000000\n-0.956801 6.066558 0.000000\n-0.337544 -1.454405 6.259259\nW O F\n2 2 8\ndirect\n0.865215 0.257396 0.785352 W\n0.134785 0.742604 0.214648 W\n0.658578 0.004511 0.739697 O\n0.341422 0.995489 0.260303 O\n0.178056 0.164839 0.862778 F\n0.145248 0.623046 0.905141 F\n0.631737 0.453529 0.745882 F\n0.981435 0.262695 0.513920 F\n0.018565 0.737305 0.486080 F\n0.368263 0.546471 0.254118 F\n0.854753 0.376954 0.094859 F\n0.821944 0.835161 0.137222 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"W",
"O",
"F"
],
"chemical_system": "F-O-W",
"density": 4.588357374726147,
"density_atomic": 0.06010535221330228,
"volume": 199.64944149090616,
"volume_molar": 10.019308660946843,
"formula_full": "W2 O2 F8",
"formula_reduced": "WOF4",
"formula_anonymous": "ABC4",
"energy": -82.61168415,
"energy_per_atom": -6.8843070125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.66568415,
"band_gap": 4.8905,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.845000Z",
"spacegroup": 2
},
{
"id": "mp-1519541",
"created_at": "2022-09-04T14:39:36.452813Z",
"structure_string": "Sr1 Zr2 Sn1 O6\n1.0\n4.194409 -0.000000 -0.000000\n-0.000000 4.194409 -0.000000\n0.000000 0.000000 8.395026\nSr Zr Sn O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 -0.000000 0.750754 Zr\n0.000000 0.000000 0.249246 Zr\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.745345 O\n0.500000 -0.000000 0.254655 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 -0.000000 0.000000 O\n0.000000 0.500000 0.745345 O\n-0.000000 0.500000 0.254655 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Zr",
"Sn",
"O"
],
"chemical_system": "O-Sn-Sr-Zr",
"density": 5.450359844765111,
"density_atomic": 0.06770744121218059,
"volume": 147.69425370340235,
"volume_molar": 8.894355852450403,
"formula_full": "Sr1 Zr2 Sn1 O6",
"formula_reduced": "SrZr2SnO6",
"formula_anonymous": "ABC2D6",
"energy": -83.8978889,
"energy_per_atom": -8.38978889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.7758889,
"band_gap": 2.8253,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.791000Z",
"spacegroup": 123
},
{
"id": "mp-1520541",
"created_at": "2022-09-04T14:39:40.815688Z",
"structure_string": "Ba4 Sr4 La4 V4 O24\n1.0\n8.459768 0.000000 0.000000\n0.000000 8.476919 0.000000\n0.000000 0.000000 8.456195\nBa Sr La V O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.752509 0.749548 0.751253 La\n0.247491 0.250452 0.751253 La\n0.247491 0.749548 0.248747 La\n0.752509 0.250452 0.248747 La\n0.246325 0.248448 0.250545 V\n0.753675 0.751552 0.250545 V\n0.753675 0.248448 0.749455 V\n0.246325 0.751552 0.749455 V\n0.025199 0.210788 0.281093 O\n0.974801 0.789212 0.281093 O\n0.974801 0.210788 0.718907 O\n0.025199 0.789212 0.718907 O\n0.278324 0.026611 0.212644 O\n0.278324 0.973389 0.787356 O\n0.721676 0.973389 0.212644 O\n0.721676 0.026611 0.787356 O\n0.213047 0.283545 0.028035 O\n0.786953 0.283545 0.971965 O\n0.213047 0.716455 0.971965 O\n0.786953 0.716455 0.028035 O\n0.472128 0.273538 0.229799 O\n0.527872 0.726462 0.229799 O\n0.527872 0.273538 0.770201 O\n0.472128 0.726462 0.770201 O\n0.217460 0.474591 0.279767 O\n0.217460 0.525409 0.720233 O\n0.782540 0.525409 0.279767 O\n0.782540 0.474591 0.720233 O\n0.270193 0.226331 0.474739 O\n0.729807 0.226331 0.525261 O\n0.270193 0.773669 0.525261 O\n0.729807 0.773669 0.474739 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"La",
"V",
"O"
],
"chemical_system": "Ba-La-O-Sr-V",
"density": 5.594745220053924,
"density_atomic": 0.06596119508507034,
"volume": 606.4171509993397,
"volume_molar": 9.129823606490495,
"formula_full": "Ba4 Sr4 La4 V4 O24",
"formula_reduced": "BaSrLaVO6",
"formula_anonymous": "ABCDE6",
"energy": -312.55944583,
"energy_per_atom": -7.81398614575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.27144583,
"band_gap": 1.7227,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.372000Z",
"spacegroup": 16
},
{
"id": "mp-1518052",
"created_at": "2022-09-04T14:41:27.280179Z",
"structure_string": "Ba4 Sr4 Ce4 Sn4 O24\n1.0\n8.561609 0.000000 0.000000\n0.000000 8.573004 0.000000\n0.000000 0.000000 8.574933\nBa Sr Ce Sn O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.749965 0.747357 0.749520 Ce\n0.250035 0.252643 0.749520 Ce\n0.250035 0.747357 0.250480 Ce\n0.749965 0.252643 0.250480 Ce\n0.250246 0.252544 0.250474 Sn\n0.749754 0.747456 0.250474 Sn\n0.749754 0.252544 0.749526 Sn\n0.250246 0.747456 0.749526 Sn\n0.007287 0.228596 0.274571 O\n0.992713 0.771404 0.274571 O\n0.992713 0.228596 0.725429 O\n0.007287 0.771404 0.725429 O\n0.272033 0.008494 0.226553 O\n0.272033 0.991506 0.773447 O\n0.727967 0.991506 0.226553 O\n0.727967 0.008494 0.773447 O\n0.218998 0.282814 0.008194 O\n0.781002 0.282814 0.991806 O\n0.218998 0.717186 0.991806 O\n0.781002 0.717186 0.008194 O\n0.491448 0.286071 0.217198 O\n0.508552 0.713929 0.217198 O\n0.508552 0.286071 0.782802 O\n0.491448 0.713929 0.782802 O\n0.217581 0.492483 0.286142 O\n0.217581 0.507517 0.713858 O\n0.782419 0.507517 0.286142 O\n0.782419 0.492483 0.713858 O\n0.286030 0.220874 0.491788 O\n0.713970 0.220874 0.508212 O\n0.286030 0.779126 0.508212 O\n0.713970 0.779126 0.491788 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ce",
"Sn",
"O"
],
"chemical_system": "Ba-Ce-O-Sn-Sr",
"density": 6.118503694667112,
"density_atomic": 0.06355369997553988,
"volume": 629.3890051310141,
"volume_molar": 9.475672954238323,
"formula_full": "Ba4 Sr4 Ce4 Sn4 O24",
"formula_reduced": "BaSrCeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -297.40756549,
"energy_per_atom": -7.435189137250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.91956549,
"band_gap": 2.1779999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.722000Z",
"spacegroup": 16
}
]
}