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=11513",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=11511",
"results": [
{
"id": "mp-631324",
"created_at": "2022-09-04T14:39:18.629693Z",
"structure_string": "Hf1 Mn1 Tl1\n1.0\n0.000000 3.232968 3.232968\n3.232968 0.000000 3.232968\n3.232968 3.232968 0.000000\nHf Mn Tl\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Hf",
"Mn",
"Tl"
],
"chemical_system": "Hf-Mn-Tl",
"density": 10.75726568687613,
"density_atomic": 0.04439019380469002,
"volume": 67.58249385437549,
"volume_molar": 13.566376363429471,
"formula_full": "Hf1 Mn1 Tl1",
"formula_reduced": "HfMnTl",
"formula_anonymous": "ABC",
"energy": -18.73009914,
"energy_per_atom": -6.24336638,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.73009914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4618052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.904000Z",
"spacegroup": 216
},
{
"id": "mp-2062",
"created_at": "2022-09-04T14:39:27.874712Z",
"structure_string": "La2 Si4\n1.0\n-2.174033 2.174033 6.903487\n2.174033 -2.174033 6.903487\n2.174033 2.174033 -6.903487\nLa Si\n2 4\ndirect\n0.750000 0.250000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.166710 0.666710 0.500000 Si\n0.583290 0.583290 0.000000 Si\n0.333290 0.833290 0.500000 Si\n0.416710 0.416710 0.000000 Si\n",
"nsites": 6,
"nelements": 2,
"elements": [
"La",
"Si"
],
"chemical_system": "La-Si",
"density": 4.963902180282632,
"density_atomic": 0.045971691499538725,
"volume": 130.51510188743444,
"volume_molar": 13.099671914531196,
"formula_full": "La2 Si4",
"formula_reduced": "LaSi2",
"formula_anonymous": "AB2",
"energy": -35.26239764,
"energy_per_atom": -5.877066273333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.54639764,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004208,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.903000Z",
"spacegroup": 141
},
{
"id": "mp-1038878",
"created_at": "2022-09-04T14:39:34.854609Z",
"structure_string": "Ce1 Mg3\n1.0\n3.170229 -0.000000 -0.000000\n-1.585114 2.745499 0.000000\n-0.000000 0.000000 11.155925\nCe Mg\n1 3\ndirect\n0.333333 0.666667 0.500000 Ce\n0.333333 0.666667 0.000000 Mg\n-0.000000 0.000000 0.765020 Mg\n-0.000000 0.000000 0.234980 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 3.6431276898690856,
"density_atomic": 0.04119480782163546,
"volume": 97.09961549812608,
"volume_molar": 14.61868880678982,
"formula_full": "Ce1 Mg3",
"formula_reduced": "CeMg3",
"formula_anonymous": "AB3",
"energy": -10.78575576,
"energy_per_atom": -2.69643894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.78575576,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.902000Z",
"spacegroup": 187
},
{
"id": "mp-1433590",
"created_at": "2022-09-04T14:39:43.027011Z",
"structure_string": "Sb2 F13\n1.0\n5.362274 0.000000 0.000000\n-0.666938 6.877267 0.000000\n-0.652075 -3.506161 6.796985\nSb F\n2 13\ndirect\n0.814325 0.129321 0.711757 Sb\n0.185675 0.870679 0.288243 Sb\n0.609383 0.485118 0.068281 F\n0.390617 0.514882 0.931719 F\n0.000000 0.000000 0.000000 F\n0.123415 0.283193 0.640098 F\n0.876585 0.716807 0.359902 F\n0.935159 0.882022 0.707007 F\n0.064841 0.117978 0.292993 F\n0.637193 0.242664 0.452461 F\n0.362807 0.757336 0.547539 F\n0.532825 0.958554 0.828275 F\n0.467175 0.041446 0.171725 F\n0.722533 0.353098 0.766465 F\n0.277467 0.646902 0.233535 F\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Sb",
"F"
],
"chemical_system": "F-Sb",
"density": 3.249422916403155,
"density_atomic": 0.05984254573242533,
"volume": 250.65778563414855,
"volume_molar": 10.06330978452499,
"formula_full": "Sb2 F13",
"formula_reduced": "Sb2F13",
"formula_anonymous": "A2B13",
"energy": -44.79157091,
"energy_per_atom": -2.986104727333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.78557091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7632771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.900000Z",
"spacegroup": 2
},
{
"id": "mp-1223264",
"created_at": "2022-09-04T14:39:12.489834Z",
"structure_string": "La2 Fe1 As2 Ru1 O2\n1.0\n4.050036 0.000000 0.000000\n0.000000 4.050036 0.000000\n0.000000 0.000000 9.097663\nLa Fe As Ru O\n2 1 2 1 2\ndirect\n0.500000 0.000000 0.863861 La\n0.000000 0.500000 0.136139 La\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.332590 As\n0.000000 0.500000 0.667410 As\n0.000000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 8,
"nelements": 5,
"elements": [
"La",
"Fe",
"As",
"Ru",
"O"
],
"chemical_system": "As-Fe-La-O-Ru",
"density": 6.860921077407751,
"density_atomic": 0.05360957624320038,
"volume": 149.2270702478214,
"volume_molar": 11.233330277934856,
"formula_full": "La2 Fe1 As2 Ru1 O2",
"formula_reduced": "La2FeAs2RuO2",
"formula_anonymous": "ABC2D2E2",
"energy": -61.34551575,
"energy_per_atom": -7.66818946875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.71551575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2376709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.899000Z",
"spacegroup": 115
},
{
"id": "mp-14385",
"created_at": "2022-09-04T14:39:31.343254Z",
"structure_string": "Ba18 Tm6 B18 O54\n1.0\n4.735034 -8.201320 0.000000\n4.735034 8.201320 0.000000\n0.000000 0.000000 17.949146\nBa Tm B O\n18 6 18 54\ndirect\n0.682286 0.682286 0.868712 Ba\n0.000000 0.682286 0.368712 Ba\n0.682286 0.000000 0.368712 Ba\n0.317714 0.000000 0.868712 Ba\n0.000000 0.317714 0.868712 Ba\n0.317714 0.317714 0.368712 Ba\n0.651912 0.651912 0.628257 Ba\n0.000000 0.651912 0.128257 Ba\n0.651912 0.000000 0.128257 Ba\n0.348088 0.000000 0.628257 Ba\n0.000000 0.348088 0.628257 Ba\n0.348088 0.348088 0.128257 Ba\n0.333333 0.666667 0.275591 Ba\n0.666667 0.333333 0.775591 Ba\n0.333333 0.666667 0.775591 Ba\n0.666667 0.333333 0.275591 Ba\n0.000000 0.000000 0.715168 Ba\n0.000000 0.000000 0.215168 Ba\n0.333333 0.666667 0.995443 Tm\n0.666667 0.333333 0.495443 Tm\n0.333333 0.666667 0.495443 Tm\n0.666667 0.333333 0.995443 Tm\n0.000000 0.000000 0.501441 Tm\n0.000000 0.000000 0.001441 Tm\n0.660200 0.660200 0.420904 B\n0.000000 0.660200 0.920904 B\n0.660200 0.000000 0.920904 B\n0.339800 0.000000 0.420904 B\n0.000000 0.339800 0.420904 B\n0.339800 0.339800 0.920904 B\n0.667406 0.667406 0.247547 B\n0.000000 0.667406 0.747547 B\n0.667406 0.000000 0.747547 B\n0.332594 0.000000 0.247547 B\n0.000000 0.332594 0.247547 B\n0.332594 0.332594 0.747547 B\n0.673357 0.673357 0.071005 B\n0.000000 0.673357 0.571005 B\n0.673357 0.000000 0.571005 B\n0.326643 0.000000 0.071005 B\n0.000000 0.326643 0.071005 B\n0.326643 0.326643 0.571005 B\n0.806652 0.806652 0.430414 O\n0.000000 0.806652 0.930414 O\n0.806652 0.000000 0.930414 O\n0.193348 0.000000 0.430414 O\n0.000000 0.193348 0.430414 O\n0.193348 0.193348 0.930414 O\n0.661268 0.147273 0.915744 O\n0.852727 0.513995 0.915744 O\n0.486005 0.338732 0.915744 O\n0.513995 0.661268 0.415744 O\n0.338732 0.852727 0.415744 O\n0.147273 0.486005 0.415744 O\n0.661268 0.513995 0.415744 O\n0.147273 0.661268 0.915744 O\n0.513995 0.852727 0.915744 O\n0.486005 0.147273 0.415744 O\n0.852727 0.338732 0.415744 O\n0.338732 0.486005 0.915744 O\n0.520084 0.520084 0.247382 O\n0.000000 0.520084 0.747382 O\n0.520084 0.000000 0.747382 O\n0.479916 0.000000 0.247382 O\n0.000000 0.479916 0.247382 O\n0.479916 0.479916 0.747382 O\n0.814607 0.147326 0.747978 O\n0.852674 0.667281 0.747978 O\n0.332719 0.185393 0.747978 O\n0.667281 0.814607 0.247978 O\n0.185393 0.852674 0.247978 O\n0.147326 0.332719 0.247978 O\n0.814607 0.667281 0.247978 O\n0.147326 0.814607 0.747978 O\n0.667281 0.852674 0.747978 O\n0.332719 0.147326 0.247978 O\n0.852674 0.185393 0.247978 O\n0.185393 0.332719 0.747978 O\n0.673529 0.146699 0.566424 O\n0.853301 0.526830 0.566424 O\n0.473170 0.326471 0.566424 O\n0.526830 0.673529 0.066424 O\n0.326471 0.853301 0.066424 O\n0.146699 0.473170 0.066424 O\n0.673529 0.526830 0.066424 O\n0.146699 0.673529 0.566424 O\n0.526830 0.853301 0.566424 O\n0.473170 0.146699 0.066424 O\n0.853301 0.326471 0.066424 O\n0.326471 0.473170 0.566424 O\n0.819113 0.819113 0.080594 O\n0.000000 0.819113 0.580594 O\n0.819113 0.000000 0.580594 O\n0.180887 0.000000 0.080594 O\n0.000000 0.180887 0.080594 O\n0.180887 0.180887 0.580594 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Ba",
"Tm",
"B",
"O"
],
"chemical_system": "B-Ba-O-Tm",
"density": 5.412678219770262,
"density_atomic": 0.06886373717985321,
"volume": 1394.0573650435833,
"volume_molar": 8.74501008313246,
"formula_full": "Ba18 Tm6 B18 O54",
"formula_reduced": "Ba3Tm(BO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -767.1655168699999,
"energy_per_atom": -7.991307467395832,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -730.06751687,
"band_gap": 3.8436,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1043811,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.896000Z",
"spacegroup": 185
},
{
"id": "mp-1179754",
"created_at": "2022-09-04T14:39:20.361114Z",
"structure_string": "Rb4 Bi12 S20\n1.0\n4.177596 0.000000 0.000000\n0.000000 13.137530 0.000000\n0.000000 0.000000 18.709904\nRb Bi S\n4 12 20\ndirect\n0.500000 0.919771 0.384827 Rb\n0.500000 0.080229 0.615173 Rb\n0.000000 0.419771 0.115173 Rb\n0.000000 0.580229 0.884827 Rb\n0.500000 0.555246 0.346066 Bi\n0.500000 0.444754 0.653934 Bi\n0.000000 0.055246 0.153934 Bi\n0.000000 0.944754 0.846066 Bi\n0.500000 0.768058 0.693958 Bi\n0.500000 0.231942 0.306042 Bi\n0.000000 0.268058 0.806042 Bi\n0.000000 0.731942 0.193958 Bi\n0.500000 0.839088 0.028822 Bi\n0.500000 0.160912 0.971178 Bi\n0.000000 0.339088 0.471178 Bi\n0.000000 0.660912 0.528822 Bi\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.500000 0.204068 0.446550 S\n0.500000 0.795932 0.553450 S\n0.000000 0.704068 0.053450 S\n0.000000 0.295932 0.946550 S\n0.500000 0.811286 0.868777 S\n0.500000 0.188714 0.131223 S\n0.000000 0.311286 0.631223 S\n0.000000 0.688714 0.368777 S\n0.500000 0.893249 0.172422 S\n0.500000 0.106751 0.827578 S\n0.000000 0.393249 0.327578 S\n0.000000 0.606751 0.672422 S\n0.500000 0.595957 0.203714 S\n0.500000 0.404043 0.796286 S\n0.000000 0.095957 0.296286 S\n0.000000 0.904043 0.703714 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Bi",
"S"
],
"chemical_system": "Bi-Rb-S",
"density": 5.64519912809735,
"density_atomic": 0.035058294281467076,
"volume": 1026.8611390780281,
"volume_molar": 17.177506445838397,
"formula_full": "Rb4 Bi12 S20",
"formula_reduced": "RbBi3S5",
"formula_anonymous": "AB3C5",
"energy": -158.63004184,
"energy_per_atom": -4.406390051111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.57004184,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6305376,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.896000Z",
"spacegroup": 58
},
{
"id": "mp-1096443",
"created_at": "2022-09-04T14:39:20.425879Z",
"structure_string": "Mg2 Hg1 Pt1\n1.0\n-5.255245 6.555867 9.124055\n5.255245 -6.555867 9.124055\n5.255245 6.555867 -9.124055\nMg Hg Pt\n2 1 1\ndirect\n0.000000 0.232476 0.232476 Mg\n0.000000 0.767524 0.767524 Mg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Hg",
"Pt"
],
"chemical_system": "Hg-Mg-Pt",
"density": 0.5867306595158562,
"density_atomic": 0.0031811855669195187,
"volume": 1257.392854285258,
"volume_molar": 189.3049189780998,
"formula_full": "Mg2 Hg1 Pt1",
"formula_reduced": "Mg2HgPt",
"formula_anonymous": "ABC2",
"energy": -5.40419075,
"energy_per_atom": -1.3510476875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.40419075,
"band_gap": 0.0294000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.895000Z",
"spacegroup": 71
},
{
"id": "mp-29694",
"created_at": "2022-09-04T14:39:08.537010Z",
"structure_string": "K4 Au4 Br16\n1.0\n6.856801 0.000000 0.000000\n0.000000 9.609528 0.000000\n0.000000 1.762100 13.027760\nK Au Br\n4 4 16\ndirect\n0.556207 0.211052 0.816753 K\n0.943793 0.211052 0.316753 K\n0.443793 0.788948 0.183247 K\n0.056207 0.788948 0.683247 K\n0.500000 0.500000 0.500000 Au\n0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.239658 0.662036 0.426314 Br\n0.260342 0.662036 0.926314 Br\n0.760342 0.337964 0.573686 Br\n0.739658 0.337964 0.073686 Br\n0.706842 0.871345 0.953138 Br\n0.206842 0.128655 0.546862 Br\n0.293158 0.128655 0.046862 Br\n0.793158 0.871345 0.453138 Br\n0.055780 0.090267 0.816375 Br\n0.555780 0.909733 0.683625 Br\n0.944220 0.909733 0.183625 Br\n0.444220 0.090267 0.316375 Br\n0.849071 0.504896 0.828455 Br\n0.349071 0.495104 0.671545 Br\n0.150929 0.495104 0.171545 Br\n0.650929 0.504896 0.328455 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Au",
"Br"
],
"chemical_system": "Au-Br-K",
"density": 4.2997299759361,
"density_atomic": 0.027958758991244174,
"volume": 858.4071992435739,
"volume_molar": 21.539370763509034,
"formula_full": "K4 Au4 Br16",
"formula_reduced": "KAuBr4",
"formula_anonymous": "ABC4",
"energy": -70.15867303,
"energy_per_atom": -2.923278042916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.61467303,
"band_gap": 0.8099999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027496,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.895000Z",
"spacegroup": 14
},
{
"id": "mp-1207576",
"created_at": "2022-09-04T14:39:38.663530Z",
"structure_string": "Yb4 Sb4 O16\n1.0\n5.348990 -0.322416 0.177594\n0.006741 7.249890 1.049936\n-0.043884 -0.272305 8.118980\nYb Sb O\n4 4 16\ndirect\n0.253161 0.128255 0.588615 Yb\n0.746839 0.871745 0.411385 Yb\n0.243799 0.140373 0.111292 Yb\n0.756201 0.859627 0.888708 Yb\n0.205710 0.630725 0.218786 Sb\n0.794290 0.369275 0.781214 Sb\n0.737229 0.335670 0.335836 Sb\n0.262771 0.664330 0.664164 Sb\n0.104820 0.419917 0.624254 O\n0.895180 0.580083 0.375746 O\n0.627858 0.302803 0.577302 O\n0.372142 0.697197 0.422698 O\n0.004148 0.415039 0.126057 O\n0.995852 0.584961 0.873943 O\n0.467638 0.446555 0.199013 O\n0.532362 0.553445 0.800987 O\n0.005281 0.848163 0.144579 O\n0.994719 0.151837 0.855421 O\n0.508801 0.115412 0.328750 O\n0.491199 0.884588 0.671250 O\n0.574178 0.185161 0.919433 O\n0.425822 0.814839 0.080567 O\n0.998382 0.156442 0.364125 O\n0.001618 0.843558 0.635875 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Yb",
"Sb",
"O"
],
"chemical_system": "O-Sb-Yb",
"density": 7.530570631856565,
"density_atomic": 0.0758368891494833,
"volume": 316.46867730417074,
"volume_molar": 7.9409121702363885,
"formula_full": "Yb4 Sb4 O16",
"formula_reduced": "YbSbO4",
"formula_anonymous": "ABC4",
"energy": -156.20011125,
"energy_per_atom": -6.508337968749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.20811125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.893000Z",
"spacegroup": 2
},
{
"id": "mp-1216949",
"created_at": "2022-09-04T14:39:33.696226Z",
"structure_string": "Ti1 Co1 Sn1\n1.0\n0.000000 2.975540 2.975540\n2.975540 0.000000 2.975540\n2.975540 2.975540 0.000000\nTi Co Sn\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ti",
"Co",
"Sn"
],
"chemical_system": "Co-Sn-Ti",
"density": 7.107025992715109,
"density_atomic": 0.0569369082332172,
"volume": 52.68989998037493,
"volume_molar": 10.576866477071304,
"formula_full": "Ti1 Co1 Sn1",
"formula_reduced": "TiCoSn",
"formula_anonymous": "ABC",
"energy": -19.98680776,
"energy_per_atom": -6.662269253333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.98680776,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9769524,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.891000Z",
"spacegroup": 216
},
{
"id": "mp-1047487",
"created_at": "2022-09-04T14:39:11.145461Z",
"structure_string": "Ca6 Cr6 As8 O32\n1.0\n5.229031 0.000000 0.000000\n0.000000 9.343547 0.000000\n0.000000 7.823478 15.493749\nCa Cr As O\n6 6 8 32\ndirect\n0.533152 0.304242 0.233859 Ca\n0.033152 0.695758 0.266141 Ca\n0.466848 0.695758 0.766141 Ca\n0.966848 0.304242 0.733859 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.477403 0.207402 0.619435 Cr\n0.522597 0.792598 0.380565 Cr\n0.977403 0.792598 0.880565 Cr\n0.022597 0.207402 0.119435 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.006805 0.041233 0.341558 As\n0.492398 0.435251 0.403103 As\n0.992398 0.564749 0.096897 As\n0.007602 0.435251 0.903103 As\n0.993195 0.958767 0.658442 As\n0.507602 0.564749 0.596897 As\n0.493195 0.041233 0.841558 As\n0.506805 0.958767 0.158442 As\n0.442623 0.811039 0.262528 O\n0.940914 0.745540 0.008098 O\n0.389545 0.436846 0.310855 O\n0.412762 0.143269 0.150553 O\n0.610455 0.563154 0.689145 O\n0.057377 0.811039 0.762528 O\n0.889545 0.563154 0.189145 O\n0.696906 0.504635 0.896084 O\n0.665548 0.099152 0.904757 O\n0.557377 0.188961 0.737472 O\n0.087238 0.143269 0.650553 O\n0.303094 0.495365 0.103916 O\n0.304966 0.576890 0.418789 O\n0.334452 0.900848 0.095243 O\n0.665749 0.960520 0.642338 O\n0.165749 0.039480 0.857662 O\n0.804966 0.423110 0.081211 O\n0.110455 0.436846 0.810855 O\n0.165548 0.900848 0.595243 O\n0.196906 0.495365 0.603916 O\n0.834251 0.960520 0.142338 O\n0.334251 0.039480 0.357662 O\n0.059086 0.254460 0.991902 O\n0.440914 0.254460 0.491902 O\n0.695034 0.423110 0.581211 O\n0.942623 0.188961 0.237472 O\n0.587238 0.856731 0.849447 O\n0.834452 0.099152 0.404757 O\n0.559086 0.745540 0.508098 O\n0.803094 0.504635 0.396084 O\n0.195034 0.576890 0.918789 O\n0.912762 0.856731 0.349447 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"As",
"O"
],
"chemical_system": "As-Ca-Cr-O",
"density": 3.649725823889404,
"density_atomic": 0.06869321399867806,
"volume": 756.9888926874305,
"volume_molar": 8.766718587538925,
"formula_full": "Ca6 Cr6 As8 O32",
"formula_reduced": "Ca3Cr3(AsO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -385.3258124,
"energy_per_atom": -7.4101117769230775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.3478124,
"band_gap": 1.8288,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9989175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.891000Z",
"spacegroup": 14
}
]
}