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=-chemical_system&page=10176",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=10174",
"results": [
{
"id": "mp-11006",
"created_at": "2022-09-04T14:41:32.008308Z",
"structure_string": "Ba4 P4 S12\n1.0\n7.921953 0.000000 0.000000\n0.000000 6.856680 0.000000\n0.000000 6.603762 10.035967\nBa P S\n4 4 12\ndirect\n0.897687 0.703581 0.753563 Ba\n0.397687 0.296419 0.746437 Ba\n0.102313 0.296419 0.246437 Ba\n0.602313 0.703581 0.253563 Ba\n0.891507 0.385208 0.562527 P\n0.391507 0.614792 0.937473 P\n0.108493 0.614792 0.437473 P\n0.608493 0.385208 0.062527 P\n0.517786 0.177398 0.250599 S\n0.017786 0.822602 0.249401 S\n0.482214 0.822602 0.749401 S\n0.982214 0.177398 0.750599 S\n0.688618 0.216740 0.975890 S\n0.188618 0.783260 0.524110 S\n0.311382 0.783260 0.024110 S\n0.811382 0.216740 0.475890 S\n0.788609 0.612879 0.046011 S\n0.288609 0.387121 0.453989 S\n0.211391 0.387121 0.953989 S\n0.711391 0.612879 0.546011 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"P",
"S"
],
"chemical_system": "Ba-P-S",
"density": 3.2227189959565288,
"density_atomic": 0.03668804990206792,
"volume": 545.1366331376664,
"volume_molar": 16.41444769093754,
"formula_full": "Ba4 P4 S12",
"formula_reduced": "BaPS3",
"formula_anonymous": "ABC3",
"energy": -108.46783129,
"energy_per_atom": -5.4233915645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.43183129,
"band_gap": 3.1164000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021729,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.029000Z",
"spacegroup": 14
},
{
"id": "mp-554255",
"created_at": "2022-09-04T14:41:16.783593Z",
"structure_string": "Ba12 P8 S32\n1.0\n6.694202 0.000000 0.000000\n0.000000 11.844095 0.000000\n0.000000 0.009656 17.572349\nBa P S\n12 8 32\ndirect\n0.488470 0.830476 0.428168 Ba\n0.011530 0.330476 0.428168 Ba\n0.041307 0.022677 0.748773 Ba\n0.495803 0.839585 0.927925 Ba\n0.995803 0.660415 0.072075 Ba\n0.541307 0.477323 0.251227 Ba\n0.004197 0.339585 0.927925 Ba\n0.504197 0.160415 0.072075 Ba\n0.988470 0.669524 0.571832 Ba\n0.511530 0.169524 0.571832 Ba\n0.458693 0.522677 0.748773 Ba\n0.958693 0.977323 0.251227 Ba\n0.471442 0.838528 0.140466 P\n0.484253 0.828950 0.640149 P\n0.984253 0.671050 0.359851 P\n0.015747 0.328950 0.640149 P\n0.515747 0.171050 0.359851 P\n0.528558 0.161472 0.859534 P\n0.971442 0.661472 0.859534 P\n0.028558 0.338528 0.140466 P\n0.735704 0.077545 0.412279 S\n0.009097 0.173925 0.586252 S\n0.271612 0.095299 0.907443 S\n0.265542 0.406362 0.081620 S\n0.264296 0.922455 0.587721 S\n0.235704 0.422455 0.587721 S\n0.728388 0.904701 0.092557 S\n0.764296 0.577545 0.412279 S\n0.734458 0.593638 0.918380 S\n0.095148 0.302802 0.750570 S\n0.904852 0.697198 0.249430 S\n0.490903 0.673925 0.586252 S\n0.026475 0.168759 0.117063 S\n0.473525 0.668759 0.117063 S\n0.509097 0.326075 0.413748 S\n0.990903 0.826075 0.413748 S\n0.749005 0.405925 0.616186 S\n0.228388 0.595299 0.907443 S\n0.595148 0.197198 0.249430 S\n0.249005 0.094075 0.383814 S\n0.973525 0.831241 0.882937 S\n0.526475 0.331241 0.882937 S\n0.946794 0.610168 0.749344 S\n0.750995 0.905925 0.616186 S\n0.250995 0.594075 0.383814 S\n0.053206 0.389832 0.250656 S\n0.446794 0.889832 0.250656 S\n0.771612 0.404701 0.092557 S\n0.553206 0.110168 0.749344 S\n0.765542 0.093638 0.918380 S\n0.404852 0.802802 0.750570 S\n0.234458 0.906362 0.081620 S\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ba",
"P",
"S"
],
"chemical_system": "Ba-P-S",
"density": 3.482316087428686,
"density_atomic": 0.03732268059661612,
"volume": 1393.254695771091,
"volume_molar": 16.1353382547394,
"formula_full": "Ba12 P8 S32",
"formula_reduced": "Ba3(PS4)2",
"formula_anonymous": "A2B3C8",
"energy": -280.24777074,
"energy_per_atom": -5.389380206538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.15177074,
"band_gap": 2.1538,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022277,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.785000Z",
"spacegroup": 14
},
{
"id": "mp-4484",
"created_at": "2022-09-04T14:44:53.053394Z",
"structure_string": "Ba1 P2 Ru2\n1.0\n-2.035251 2.035251 6.115142\n2.035251 -2.035251 6.115142\n2.035251 2.035251 -6.115142\nBa P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.343241 0.343241 0.000000 P\n0.656759 0.656759 0.000000 P\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"P",
"Ru"
],
"chemical_system": "Ba-P-Ru",
"density": 6.5786940331558315,
"density_atomic": 0.04934776786792049,
"volume": 101.32170543929202,
"volume_molar": 12.203471443973484,
"formula_full": "Ba1 P2 Ru2",
"formula_reduced": "Ba(PRu)2",
"formula_anonymous": "AB2C2",
"energy": -36.00390732,
"energy_per_atom": -7.200781464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.00390732,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002832,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.193000Z",
"spacegroup": 139
},
{
"id": "mp-16454",
"created_at": "2022-09-04T14:48:27.846402Z",
"structure_string": "Ba2 Pr4 Zn2 S10\n1.0\n-3.980319 3.980319 6.872709\n3.980319 -3.980319 6.872709\n3.980319 3.980319 -6.872709\nBa Pr Zn S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.337767 0.162233 0.500000 Pr\n0.162233 0.662233 0.824466 Pr\n0.837767 0.337767 0.175534 Pr\n0.662233 0.837767 0.500000 Pr\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.485504 0.985504 0.202647 S\n0.217143 0.717143 0.202647 S\n0.514496 0.014496 0.797353 S\n0.014496 0.217143 0.500000 S\n0.717143 0.514496 0.500000 S\n0.985504 0.782857 0.500000 S\n0.282857 0.485504 0.500000 S\n0.782857 0.282857 0.797353 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Zn",
"S"
],
"chemical_system": "Ba-Pr-S-Zn",
"density": 4.917357723314304,
"density_atomic": 0.041328419649745166,
"volume": 435.5356472022997,
"volume_molar": 14.571427630277496,
"formula_full": "Ba2 Pr4 Zn2 S10",
"formula_reduced": "BaPr2ZnS5",
"formula_anonymous": "ABC2D5",
"energy": -103.98564612,
"energy_per_atom": -5.77698034,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.95564612,
"band_gap": 1.1719999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000756,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:28.477000Z",
"spacegroup": 140
},
{
"id": "mp-1194578",
"created_at": "2022-09-04T14:44:12.276186Z",
"structure_string": "Ba4 Pr4 Sn8 S24\n1.0\n4.060824 0.000000 0.000000\n0.000000 12.096778 0.000000\n0.000000 0.000000 20.277621\nBa Pr Sn S\n4 4 8 24\ndirect\n0.500000 0.682193 0.921069 Ba\n0.500000 0.182193 0.078931 Ba\n0.500000 0.246839 0.638128 Ba\n0.500000 0.746839 0.361872 Ba\n0.500000 0.315730 0.879499 Pr\n0.500000 0.815730 0.120501 Pr\n0.500000 0.127500 0.418473 Pr\n0.500000 0.627500 0.581527 Pr\n0.500000 0.896078 0.744644 Sn\n0.500000 0.396078 0.255356 Sn\n0.000000 0.006121 0.906634 Sn\n0.000000 0.506121 0.093366 Sn\n0.000000 0.498760 0.751402 Sn\n0.000000 0.998760 0.248598 Sn\n0.000000 0.453547 0.424357 Sn\n0.000000 0.953547 0.575643 Sn\n0.500000 0.940210 0.983127 S\n0.500000 0.440210 0.016873 S\n0.500000 0.078264 0.832567 S\n0.500000 0.578264 0.167433 S\n0.500000 0.402773 0.491908 S\n0.500000 0.902773 0.508092 S\n0.500000 0.120742 0.258470 S\n0.500000 0.620742 0.741530 S\n0.000000 0.202159 0.957082 S\n0.000000 0.702159 0.042918 S\n0.000000 0.494286 0.878326 S\n0.000000 0.994286 0.121674 S\n0.000000 0.831120 0.837764 S\n0.000000 0.331120 0.162236 S\n0.000000 0.295885 0.768516 S\n0.000000 0.795885 0.231484 S\n0.000000 0.048561 0.682342 S\n0.000000 0.548561 0.317658 S\n0.000000 0.464493 0.627703 S\n0.000000 0.964493 0.372297 S\n0.000000 0.148457 0.523056 S\n0.000000 0.648457 0.476944 S\n0.000000 0.271482 0.361738 S\n0.000000 0.771482 0.638262 S\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Sn",
"S"
],
"chemical_system": "Ba-Pr-S-Sn",
"density": 4.721378902898131,
"density_atomic": 0.0401568013321938,
"volume": 996.095273353655,
"volume_molar": 14.99656486626597,
"formula_full": "Ba4 Pr4 Sn8 S24",
"formula_reduced": "BaPr(SnS3)2",
"formula_anonymous": "ABC2D6",
"energy": -217.21695372,
"energy_per_atom": -5.430423843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.14495372,
"band_gap": 0.3729000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002641,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.658000Z",
"spacegroup": 26
},
{
"id": "mp-33606",
"created_at": "2022-09-04T14:48:20.628806Z",
"structure_string": "Ba2 Pr4 Se8\n1.0\n-4.635044 4.635044 4.622611\n4.635044 -4.635044 4.622611\n4.635044 4.635044 -4.622611\nBa Pr Se\n2 4 8\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.749317 0.375000 0.874317 Pr\n0.625000 0.499317 0.374317 Pr\n0.500683 0.875000 0.125683 Pr\n0.125000 0.250683 0.625683 Pr\n0.390839 0.144737 0.909832 Se\n0.731007 0.984905 0.590168 Se\n0.518993 0.609161 0.753898 Se\n0.234905 0.481007 0.090168 Se\n0.394737 0.140839 0.409832 Se\n0.859161 0.268993 0.253898 Se\n0.015095 0.605263 0.746102 Se\n0.855263 0.765095 0.246102 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Pr",
"Se"
],
"chemical_system": "Ba-Pr-Se",
"density": 6.144703212193494,
"density_atomic": 0.03524300840922139,
"volume": 397.2419107199962,
"volume_molar": 17.0874764437655,
"formula_full": "Ba2 Pr4 Se8",
"formula_reduced": "Ba(PrSe2)2",
"formula_anonymous": "AB2C4",
"energy": -81.65830745,
"energy_per_atom": -5.8327362464285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.88230745,
"band_gap": 1.6190000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:36.331000Z",
"spacegroup": 122
},
{
"id": "mp-36223",
"created_at": "2022-09-04T14:39:20.596286Z",
"structure_string": "Ba2 Pr4 S8\n1.0\n-4.452385 4.452385 4.447828\n4.452385 -4.452385 4.447828\n4.452385 4.452385 -4.447828\nBa Pr S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ba\n0.750000 0.250000 0.500000 Ba\n0.625000 0.998362 0.873362 Pr\n0.001638 0.875000 0.626638 Pr\n0.125000 0.751638 0.126638 Pr\n0.248362 0.375000 0.373362 Pr\n0.891655 0.981350 0.245979 S\n0.514628 0.768650 0.410305 S\n0.895676 0.485372 0.254021 S\n0.231350 0.641655 0.745979 S\n0.735372 0.645676 0.754021 S\n0.354324 0.108345 0.089695 S\n0.018650 0.264628 0.910305 S\n0.358345 0.104324 0.589695 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Pr",
"S"
],
"chemical_system": "Ba-Pr-S",
"density": 5.154568474238588,
"density_atomic": 0.039694893214287465,
"volume": 352.6902043651537,
"volume_molar": 15.17107182400087,
"formula_full": "Ba2 Pr4 S8",
"formula_reduced": "Ba(PrS2)2",
"formula_anonymous": "AB2C4",
"energy": -88.6455163,
"energy_per_atom": -6.331822592857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.6215163,
"band_gap": 1.9354,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.857000Z",
"spacegroup": 122
},
{
"id": "mp-8583",
"created_at": "2022-09-04T14:42:54.563844Z",
"structure_string": "Ba1 P2 Rh2\n1.0\n-1.992929 1.992929 6.379794\n1.992929 -1.992929 6.379794\n1.992929 1.992929 -6.379794\nBa P Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.649645 0.649645 0.000000 P\n0.350355 0.350355 0.000000 P\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"P",
"Rh"
],
"chemical_system": "Ba-P-Rh",
"density": 6.636598129964919,
"density_atomic": 0.049330975500389763,
"volume": 101.35619556034311,
"volume_molar": 12.207625531249464,
"formula_full": "Ba1 P2 Rh2",
"formula_reduced": "Ba(PRh)2",
"formula_anonymous": "AB2C2",
"energy": -32.2451456,
"energy_per_atom": -6.4490291200000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.2451456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005345,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.606000Z",
"spacegroup": 139
},
{
"id": "mp-1192550",
"created_at": "2022-09-04T14:39:26.967747Z",
"structure_string": "Rb4 Ba4 P4 S16\n1.0\n6.832527 0.000000 0.000000\n0.000000 10.214272 0.000000\n0.000000 0.000000 11.727656\nRb Ba P S\n4 4 4 16\ndirect\n0.250000 0.845798 0.915712 Rb\n0.250000 0.654202 0.415712 Rb\n0.750000 0.154202 0.084288 Rb\n0.750000 0.345798 0.584288 Rb\n0.250000 0.394441 0.851034 Ba\n0.250000 0.105559 0.351034 Ba\n0.750000 0.605559 0.148966 Ba\n0.750000 0.894441 0.648966 Ba\n0.250000 0.107364 0.684072 P\n0.250000 0.392636 0.184072 P\n0.750000 0.892636 0.315928 P\n0.750000 0.607364 0.815928 P\n0.494464 0.115392 0.784126 S\n0.005536 0.384608 0.284126 S\n0.994464 0.884608 0.215874 S\n0.505536 0.615392 0.715874 S\n0.505536 0.884608 0.215874 S\n0.994464 0.615392 0.715874 S\n0.005536 0.115392 0.784126 S\n0.494464 0.384608 0.284126 S\n0.250000 0.271405 0.581514 S\n0.250000 0.228595 0.081514 S\n0.750000 0.728595 0.418486 S\n0.750000 0.771405 0.918486 S\n0.250000 0.936295 0.590230 S\n0.250000 0.563705 0.090230 S\n0.750000 0.063705 0.409770 S\n0.750000 0.436295 0.909770 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Ba",
"P",
"S"
],
"chemical_system": "Ba-P-Rb-S",
"density": 3.1003086263812087,
"density_atomic": 0.03421039097012178,
"volume": 818.4647765193408,
"volume_molar": 17.603250326076477,
"formula_full": "Rb4 Ba4 P4 S16",
"formula_reduced": "RbBaPS4",
"formula_anonymous": "ABCD4",
"energy": -140.8707199,
"energy_per_atom": -5.0310971392857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.8227199,
"band_gap": 2.3055,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.691000Z",
"spacegroup": 62
},
{
"id": "mp-1183368",
"created_at": "2022-09-04T14:45:12.333024Z",
"structure_string": "Ba6 Pr2\n1.0\n4.271727 -7.398848 0.000000\n4.271727 7.398848 0.000000\n0.000000 0.000000 6.753043\nBa Pr\n6 2\ndirect\n0.171968 0.343936 0.250000 Ba\n0.656064 0.828032 0.250000 Ba\n0.171968 0.828032 0.250000 Ba\n0.828032 0.656064 0.750000 Ba\n0.343936 0.171968 0.750000 Ba\n0.828032 0.171968 0.750000 Ba\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Pr"
],
"chemical_system": "Ba-Pr",
"density": 4.301497371127366,
"density_atomic": 0.01874100519636343,
"volume": 426.8714466581733,
"volume_molar": 32.13349922750439,
"formula_full": "Ba6 Pr2",
"formula_reduced": "Ba3Pr",
"formula_anonymous": "AB3",
"energy": -19.70657865,
"energy_per_atom": -2.46332233125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.70657865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1491615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.540000Z",
"spacegroup": 194
},
{
"id": "mp-1183297",
"created_at": "2022-09-04T14:42:43.283206Z",
"structure_string": "Ba1 Pr1\n1.0\n4.003787 -0.000214 0.000667\n-2.002079 3.467216 -0.000662\n0.001107 -0.000631 6.579148\nBa Pr\n1 1\ndirect\n0.666677 0.333325 0.749997 Ba\n0.333321 0.666673 0.250002 Pr\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ba",
"Pr"
],
"chemical_system": "Ba-Pr",
"density": 5.058854774642855,
"density_atomic": 0.021898879631149788,
"volume": 91.32887315180841,
"volume_molar": 27.499766478618753,
"formula_full": "Ba1 Pr1",
"formula_reduced": "BaPr",
"formula_anonymous": "AB",
"energy": -6.27205705,
"energy_per_atom": -3.136028525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.27205705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5019156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.026000Z",
"spacegroup": 187
},
{
"id": "mp-28373",
"created_at": "2022-09-04T14:47:08.184495Z",
"structure_string": "Ba4 P12 Pt8\n1.0\n5.839074 0.000000 0.000000\n0.000000 8.409548 0.000000\n0.000000 3.405110 11.301221\nBa P Pt\n4 12 8\ndirect\n0.085558 0.759842 0.351801 Ba\n0.914442 0.240158 0.648199 Ba\n0.585558 0.240158 0.148199 Ba\n0.414442 0.759842 0.851801 Ba\n0.384355 0.275839 0.417051 P\n0.884355 0.724161 0.082949 P\n0.615645 0.724161 0.582949 P\n0.115645 0.275839 0.917051 P\n0.879481 0.068792 0.430088 P\n0.379481 0.931208 0.069912 P\n0.120519 0.931208 0.569912 P\n0.847812 0.455408 0.825465 P\n0.652188 0.455408 0.325465 P\n0.152188 0.544592 0.174535 P\n0.347812 0.544592 0.674535 P\n0.620519 0.068792 0.930088 P\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.483831 0.338267 0.838835 Pt\n0.983831 0.661733 0.661165 Pt\n0.516169 0.661733 0.161165 Pt\n0.016169 0.338267 0.338835 Pt\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"P",
"Pt"
],
"chemical_system": "Ba-P-Pt",
"density": 7.425920193910281,
"density_atomic": 0.04324831991503376,
"volume": 554.9348517387665,
"volume_molar": 13.92456579083576,
"formula_full": "Ba4 P12 Pt8",
"formula_reduced": "BaP3Pt2",
"formula_anonymous": "AB2C3",
"energy": -142.79056686,
"energy_per_atom": -5.949606952500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.79056686,
"band_gap": 0.1291999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.397000Z",
"spacegroup": 14
}
]
}