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=band_gap&page=10137",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10135",
"results": [
{
"id": "mp-1214198",
"created_at": "2022-09-04T14:39:05.163900Z",
"structure_string": "Ca8 H8 C16 O32\n1.0\n-6.100449 0.000000 1.700767\n-0.207923 0.000000 -9.879860\n0.000000 -14.817115 0.000000\nCa H C O\n8 8 16 32\ndirect\n0.012117 0.569107 0.625279 Ca\n0.987883 0.430893 0.374721 Ca\n0.987883 0.930893 0.125279 Ca\n0.012117 0.069107 0.874721 Ca\n0.971751 0.927894 0.624435 Ca\n0.028249 0.072106 0.375565 Ca\n0.028249 0.572106 0.124435 Ca\n0.971751 0.427894 0.875565 Ca\n0.402931 0.606854 0.852737 H\n0.597069 0.393146 0.147263 H\n0.597069 0.893146 0.352737 H\n0.402931 0.106854 0.647263 H\n0.592738 0.894345 0.900259 H\n0.407262 0.105655 0.099741 H\n0.407262 0.605655 0.400259 H\n0.592738 0.394345 0.599741 H\n0.986677 0.748063 0.822073 C\n0.013323 0.251937 0.177927 C\n0.013323 0.751937 0.322073 C\n0.986677 0.248063 0.677927 C\n0.528494 0.679245 0.624530 C\n0.471506 0.320755 0.375470 C\n0.471506 0.820755 0.124530 C\n0.528494 0.179245 0.875470 C\n0.453428 0.819310 0.624450 C\n0.546572 0.180690 0.375550 C\n0.546572 0.680690 0.124450 C\n0.453428 0.319310 0.875550 C\n0.996330 0.749499 0.927515 C\n0.003670 0.250501 0.072485 C\n0.003670 0.750501 0.427515 C\n0.996330 0.249499 0.572485 C\n0.734182 0.692692 0.623941 O\n0.265818 0.307308 0.376059 O\n0.265818 0.807308 0.123941 O\n0.734182 0.192692 0.876059 O\n0.985766 0.861796 0.966279 O\n0.014234 0.138204 0.033721 O\n0.014234 0.638204 0.466279 O\n0.985766 0.361796 0.533721 O\n0.014408 0.638063 0.965752 O\n0.985592 0.361937 0.034248 O\n0.985592 0.861937 0.465752 O\n0.014408 0.138063 0.534248 O\n0.383791 0.566419 0.625027 O\n0.616209 0.433582 0.374973 O\n0.616209 0.933581 0.125027 O\n0.383791 0.066419 0.874973 O\n0.970264 0.859560 0.783627 O\n0.029736 0.140440 0.216373 O\n0.029736 0.640440 0.283627 O\n0.970264 0.359560 0.716373 O\n0.247770 0.805519 0.627151 O\n0.752230 0.194481 0.372849 O\n0.752230 0.694481 0.127151 O\n0.247770 0.305519 0.872849 O\n0.597949 0.932217 0.621781 O\n0.402051 0.067783 0.378219 O\n0.402051 0.567783 0.121781 O\n0.597949 0.432217 0.878219 O\n0.997206 0.635294 0.783720 O\n0.002794 0.364706 0.216280 O\n0.002794 0.864706 0.283720 O\n0.997206 0.135294 0.716280 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-O",
"density": 1.9092598179861027,
"density_atomic": 0.07124642248575581,
"volume": 898.2907178644011,
"volume_molar": 8.45255179122011,
"formula_full": "Ca8 H8 C16 O32",
"formula_reduced": "CaH(CO2)2",
"formula_anonymous": "ABC2D4",
"energy": -458.03064808,
"energy_per_atom": -7.15672887625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.61464808,
"band_gap": 2.5482,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.200000Z",
"spacegroup": 14
},
{
"id": "mp-696275",
"created_at": "2022-09-04T14:41:24.042820Z",
"structure_string": "Sn1 H8 N2 Cl6\n1.0\n0.000000 5.165202 5.165202\n5.165202 0.000000 5.165202\n5.165202 5.165202 0.000000\nSn H N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.807725 0.807725 0.576825 H\n0.807725 0.576825 0.807725 H\n0.576825 0.807725 0.807725 H\n0.807725 0.807725 0.807725 H\n0.192275 0.192275 0.423175 H\n0.192275 0.423175 0.192275 H\n0.423175 0.192275 0.192275 H\n0.192275 0.192275 0.192275 H\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.761100 0.761100 0.238900 Cl\n0.238900 0.761100 0.238900 Cl\n0.761100 0.238900 0.238900 Cl\n0.238900 0.238900 0.761100 Cl\n0.761100 0.238900 0.761100 Cl\n0.238900 0.761100 0.761100 Cl\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Sn",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Sn",
"density": 2.2142177497451603,
"density_atomic": 0.06168179365780622,
"volume": 275.60806831123244,
"volume_molar": 9.763238717423162,
"formula_full": "Sn1 H8 N2 Cl6",
"formula_reduced": "SnH8(NCl3)2",
"formula_anonymous": "AB2C6D8",
"energy": -75.56419578,
"energy_per_atom": -4.444952692941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.15819578,
"band_gap": 2.5482,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010831,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.355000Z",
"spacegroup": 225
},
{
"id": "mp-1104569",
"created_at": "2022-09-04T14:40:30.675427Z",
"structure_string": "Yb2 Ga4 S8\n1.0\n3.021038 -5.026626 0.000000\n3.021038 5.026626 0.000000\n0.000000 0.000000 10.091376\nYb Ga S\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Yb\n0.500000 0.500000 0.250000 Yb\n0.769040 0.235425 0.500000 Ga\n0.230960 0.764575 0.500000 Ga\n0.764575 0.230960 0.000000 Ga\n0.235425 0.769040 0.000000 Ga\n0.352931 0.195806 0.500000 S\n0.647069 0.804194 0.500000 S\n0.804194 0.647069 0.000000 S\n0.195806 0.352931 0.000000 S\n0.500000 0.000000 0.826927 S\n0.000000 0.500000 0.673073 S\n0.500000 0.000000 0.173073 S\n0.000000 0.500000 0.326927 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Yb",
"Ga",
"S"
],
"chemical_system": "Ga-S-Yb",
"density": 4.775890133805678,
"density_atomic": 0.04567882148677145,
"volume": 306.4877670728521,
"volume_molar": 13.183660532362916,
"formula_full": "Yb2 Ga4 S8",
"formula_reduced": "Yb(GaS2)2",
"formula_anonymous": "AB2C4",
"energy": -68.13890055,
"energy_per_atom": -4.867064325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.11490055,
"band_gap": 2.5483,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005583,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.208000Z",
"spacegroup": 66
},
{
"id": "mp-1112344",
"created_at": "2022-09-04T14:48:31.459400Z",
"structure_string": "Cs3 Tl1 Cl6\n1.0\n0.000000 5.880415 5.880415\n5.880415 0.000000 5.880415\n5.880415 5.880415 0.000000\nCs Tl Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Tl\n0.776817 0.223183 0.223183 Cl\n0.223183 0.223183 0.776817 Cl\n0.223183 0.776817 0.776817 Cl\n0.223183 0.776817 0.223183 Cl\n0.776817 0.223183 0.776817 Cl\n0.776817 0.776817 0.223183 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Tl",
"Cl"
],
"chemical_system": "Cl-Cs-Tl",
"density": 3.331104610643143,
"density_atomic": 0.024589294823851214,
"volume": 406.68104033224097,
"volume_molar": 24.490904693039923,
"formula_full": "Cs3 Tl1 Cl6",
"formula_reduced": "Cs3TlCl6",
"formula_anonymous": "AB3C6",
"energy": -34.47210653,
"energy_per_atom": -3.447210653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.78810653,
"band_gap": 2.5485,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.444000Z",
"spacegroup": 225
},
{
"id": "mp-585354",
"created_at": "2022-09-04T14:48:08.263088Z",
"structure_string": "Li2 Cr4 P6 O20\n1.0\n8.657838 0.000000 0.000000\n0.000000 4.744090 0.000000\n0.000000 2.011973 9.277278\nLi Cr P O\n2 4 6 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.935820 0.958314 0.330518 Cr\n0.564180 0.958314 0.330518 Cr\n0.435820 0.041686 0.669482 Cr\n0.064180 0.041686 0.669482 Cr\n0.750000 0.674916 0.824620 P\n0.250000 0.469122 0.865598 P\n0.250000 0.580205 0.450105 P\n0.750000 0.419795 0.549895 P\n0.750000 0.530878 0.134402 P\n0.250000 0.325084 0.175380 P\n0.898284 0.847027 0.815788 O\n0.601716 0.847027 0.815788 O\n0.250000 0.772652 0.764096 O\n0.397216 0.745623 0.465707 O\n0.102784 0.745623 0.465707 O\n0.750000 0.722129 0.448503 O\n0.750000 0.440292 0.973849 O\n0.897626 0.697963 0.143796 O\n0.602374 0.697963 0.143796 O\n0.750000 0.467516 0.714773 O\n0.250000 0.532484 0.285227 O\n0.397626 0.302037 0.856204 O\n0.102374 0.302037 0.856204 O\n0.250000 0.559708 0.026151 O\n0.250000 0.277871 0.551497 O\n0.897216 0.254377 0.534293 O\n0.602784 0.254377 0.534293 O\n0.750000 0.227348 0.235904 O\n0.398284 0.152973 0.184212 O\n0.101716 0.152973 0.184212 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.1711495219487293,
"density_atomic": 0.08397829111222525,
"volume": 381.0508594088497,
"volume_molar": 7.171068475247074,
"formula_full": "Li2 Cr4 P6 O20",
"formula_reduced": "LiCr2P3O10",
"formula_anonymous": "AB2C3D10",
"energy": -255.9257374,
"energy_per_atom": -7.99767929375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.1897374,
"band_gap": 2.5486,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.588000Z",
"spacegroup": 11
},
{
"id": "mp-989192",
"created_at": "2022-09-04T14:44:50.015679Z",
"structure_string": "Sn2 Cl2 F2\n1.0\n4.054978 0.000000 0.000000\n0.000000 4.054978 0.000000\n0.000000 0.000000 7.363870\nSn Cl F\n2 2 2\ndirect\n0.000000 0.500000 0.796390 Sn\n0.500000 0.000000 0.203610 Sn\n0.500000 0.000000 0.650633 Cl\n0.000000 0.500000 0.349367 Cl\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sn",
"Cl",
"F"
],
"chemical_system": "Cl-F-Sn",
"density": 4.749491031713359,
"density_atomic": 0.04955279238789354,
"volume": 121.08298464862872,
"volume_molar": 12.152979619916021,
"formula_full": "Sn2 Cl2 F2",
"formula_reduced": "SnClF",
"formula_anonymous": "ABC",
"energy": -27.32781856,
"energy_per_atom": -4.554636426666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.17581856,
"band_gap": 2.5486,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.138000Z",
"spacegroup": 129
},
{
"id": "mp-1232263",
"created_at": "2022-09-04T14:43:33.952091Z",
"structure_string": "Tm8 Mg4 S16\n1.0\n13.346541 0.000000 0.000000\n0.000000 7.787601 0.000000\n0.000000 0.000000 6.479343\nTm Mg S\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.233212 0.750000 0.001408 Tm\n0.766788 0.250000 0.998592 Tm\n0.266788 0.250000 0.501408 Tm\n0.733212 0.750000 0.498592 Tm\n0.093110 0.250000 0.923382 Mg\n0.906890 0.750000 0.076618 Mg\n0.406890 0.750000 0.423382 Mg\n0.593110 0.250000 0.576618 Mg\n0.168795 0.006573 0.739489 S\n0.831205 0.993427 0.260511 S\n0.331205 0.993427 0.239489 S\n0.668795 0.006573 0.760511 S\n0.668795 0.493427 0.760511 S\n0.331205 0.506573 0.239489 S\n0.831205 0.506573 0.260511 S\n0.168795 0.493427 0.739489 S\n0.072115 0.750000 0.249925 S\n0.927885 0.250000 0.750075 S\n0.427885 0.250000 0.749925 S\n0.572115 0.750000 0.250075 S\n0.091575 0.250000 0.292357 S\n0.908425 0.750000 0.707643 S\n0.408425 0.750000 0.792357 S\n0.591575 0.250000 0.207643 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tm",
"Mg",
"S"
],
"chemical_system": "Mg-S-Tm",
"density": 4.837107704646555,
"density_atomic": 0.04157714299957388,
"volume": 673.4469465659766,
"volume_molar": 14.484258237901821,
"formula_full": "Tm8 Mg4 S16",
"formula_reduced": "Tm2MgS4",
"formula_anonymous": "AB2C4",
"energy": -168.74540528,
"energy_per_atom": -6.026621617142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.69740528,
"band_gap": 2.5487,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0118844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.995000Z",
"spacegroup": 62
},
{
"id": "mp-1040207",
"created_at": "2022-09-04T14:47:30.547159Z",
"structure_string": "Li1 Mg30 B1 O31\n1.0\n8.395578 0.000000 0.000000\n0.000000 8.545342 0.000000\n0.000000 0.000000 8.631060\nLi Mg B O\n1 30 1 31\ndirect\n0.000000 0.997633 0.000000 Li\n0.000000 0.997552 0.500000 Mg\n0.500000 0.997722 0.000000 Mg\n0.000000 0.501131 0.000000 Mg\n0.000000 0.510207 0.500000 Mg\n0.500000 0.501757 0.000000 Mg\n0.500000 0.494619 0.500000 Mg\n0.744402 0.000335 0.758882 Mg\n0.744402 0.000335 0.241118 Mg\n0.255598 0.000335 0.758882 Mg\n0.255598 0.000335 0.241118 Mg\n0.749983 0.499130 0.751027 Mg\n0.749983 0.499130 0.248973 Mg\n0.250017 0.499130 0.751027 Mg\n0.250017 0.499130 0.248973 Mg\n0.000000 0.244827 0.758800 Mg\n0.000000 0.244827 0.241200 Mg\n0.500000 0.247763 0.762352 Mg\n0.500000 0.247763 0.237648 Mg\n0.000000 0.754253 0.753473 Mg\n0.000000 0.754253 0.246527 Mg\n0.500000 0.754533 0.744234 Mg\n0.500000 0.754533 0.255766 Mg\n0.753805 0.246382 0.000000 Mg\n0.754955 0.251774 0.500000 Mg\n0.246195 0.246382 0.000000 Mg\n0.245045 0.251774 0.500000 Mg\n0.751906 0.753325 0.000000 Mg\n0.736724 0.747205 0.500000 Mg\n0.248094 0.753325 0.000000 Mg\n0.263276 0.747205 0.500000 Mg\n0.500000 0.058940 0.500000 B\n0.000000 0.256539 0.000000 O\n0.500000 0.254442 0.000000 O\n0.500000 0.230479 0.500000 O\n0.000000 0.743427 0.000000 O\n0.000000 0.757729 0.500000 O\n0.500000 0.745769 0.000000 O\n0.500000 0.722761 0.500000 O\n0.750715 0.247784 0.747780 O\n0.750715 0.247784 0.252220 O\n0.249285 0.247784 0.747780 O\n0.249285 0.247784 0.252220 O\n0.749362 0.751950 0.745767 O\n0.749362 0.751950 0.254233 O\n0.250638 0.751950 0.745767 O\n0.250638 0.751950 0.254233 O\n0.000000 0.999049 0.732928 O\n0.000000 0.999049 0.267072 O\n0.500000 0.004354 0.767582 O\n0.500000 0.004354 0.232418 O\n0.000000 0.499758 0.746154 O\n0.000000 0.499758 0.253846 O\n0.500000 0.491878 0.747634 O\n0.500000 0.491878 0.252366 O\n0.750497 0.999998 0.000000 O\n0.663970 0.003460 0.500000 O\n0.249503 0.999998 0.000000 O\n0.336030 0.003460 0.500000 O\n0.749613 0.499722 0.000000 O\n0.751718 0.492965 0.500000 O\n0.250387 0.499722 0.000000 O\n0.248282 0.492965 0.500000 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Li",
"Mg",
"B",
"O"
],
"chemical_system": "B-Li-Mg-O",
"density": 3.3329998943648147,
"density_atomic": 0.10174108488403535,
"volume": 619.2188737893595,
"volume_molar": 5.919084474933646,
"formula_full": "Li1 Mg30 B1 O31",
"formula_reduced": "LiMg30BO31",
"formula_anonymous": "ABC30D31",
"energy": -392.98778715,
"energy_per_atom": -6.237901383333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.69078715,
"band_gap": 2.5487,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.380000Z",
"spacegroup": 25
},
{
"id": "mp-1110966",
"created_at": "2022-09-04T14:41:06.053284Z",
"structure_string": "K2 Pr1 Ag1 I6\n1.0\n0.000000 6.148725 6.148725\n6.148725 0.000000 6.148725\n6.148725 6.148725 0.000000\nK Pr Ag I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.753775 0.246225 0.246225 I\n0.246225 0.246225 0.753775 I\n0.246225 0.753775 0.753775 I\n0.246225 0.753775 0.246225 I\n0.753775 0.246225 0.753775 I\n0.753775 0.753775 0.246225 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Pr",
"Ag",
"I"
],
"chemical_system": "Ag-I-K-Pr",
"density": 3.887336483315879,
"density_atomic": 0.02150873134277428,
"volume": 464.9274678564171,
"volume_molar": 27.998586546217194,
"formula_full": "K2 Pr1 Ag1 I6",
"formula_reduced": "K2PrAgI6",
"formula_anonymous": "ABC2D6",
"energy": -32.67479919,
"energy_per_atom": -3.2674799190000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.40079919,
"band_gap": 2.5488,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.201000Z",
"spacegroup": 225
},
{
"id": "mp-757507",
"created_at": "2022-09-04T14:42:19.040550Z",
"structure_string": "Sm6 Bi10 O24\n1.0\n9.627448 0.000000 0.000000\n-3.199991 9.085264 0.000000\n-3.205809 -4.538802 7.881882\nSm Bi O\n6 10 24\ndirect\n0.033653 0.783900 0.750757 Sm\n0.998550 0.000783 0.499846 Sm\n0.218905 0.249680 0.968517 Sm\n0.499147 0.997708 0.999619 Sm\n0.501941 0.501072 0.500613 Sm\n0.999234 0.500823 0.999133 Sm\n0.278246 0.750574 0.529273 Bi\n0.248343 0.969365 0.217146 Bi\n0.249760 0.470416 0.720319 Bi\n0.527561 0.278381 0.749947 Bi\n0.469615 0.718408 0.249774 Bi\n0.748514 0.528051 0.282180 Bi\n0.751740 0.029952 0.780694 Bi\n0.780867 0.748235 0.030305 Bi\n0.718662 0.250408 0.470632 Bi\n0.971097 0.221189 0.249236 Bi\n0.988018 0.723889 0.951675 O\n0.235131 0.506967 0.964509 O\n0.258799 0.730313 0.775000 O\n0.018289 0.277711 0.045572 O\n0.485235 0.032148 0.763267 O\n0.230700 0.467970 0.451636 O\n0.267517 0.223627 0.739774 O\n0.549825 0.771882 0.533551 O\n0.534668 0.549046 0.771626 O\n0.219735 0.738725 0.268964 O\n0.272707 0.041271 0.003555 O\n0.763865 0.484562 0.032649 O\n0.513594 0.964763 0.235917 O\n0.771538 0.535523 0.547403 O\n0.728655 0.778541 0.265006 O\n0.451552 0.230746 0.468156 O\n0.033941 0.766394 0.493435 O\n0.465489 0.449480 0.229421 O\n0.724011 0.952290 0.986498 O\n0.777996 0.263015 0.728955 O\n0.962476 0.991254 0.731278 O\n0.966036 0.237261 0.513838 O\n0.735610 0.268874 0.219641 O\n0.048778 0.014808 0.280687 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sm",
"Bi",
"O"
],
"chemical_system": "Bi-O-Sm",
"density": 8.131419931324775,
"density_atomic": 0.05802048161149067,
"volume": 689.4117196034822,
"volume_molar": 10.379336042614552,
"formula_full": "Sm6 Bi10 O24",
"formula_reduced": "Sm3Bi5O12",
"formula_anonymous": "A3B5C12",
"energy": -283.76923823,
"energy_per_atom": -7.09423095575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.28123823,
"band_gap": 2.5489999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.199000Z",
"spacegroup": 1
},
{
"id": "mp-735524",
"created_at": "2022-09-04T14:47:42.957597Z",
"structure_string": "V2 P4 H12 O12\n1.0\n4.088294 6.097059 0.000000\n-4.088294 6.097059 0.000000\n0.000000 4.116123 6.494351\nV P H O\n2 4 12 12\ndirect\n0.758409 0.241591 0.250000 V\n0.241591 0.758409 0.750000 V\n0.432663 0.108689 0.710795 P\n0.891311 0.567337 0.789205 P\n0.567337 0.891311 0.289205 P\n0.108689 0.432663 0.210795 P\n0.086469 0.860392 0.370800 H\n0.139608 0.913531 0.129200 H\n0.913531 0.139608 0.629200 H\n0.860392 0.086469 0.870800 H\n0.455401 0.173579 0.846321 H\n0.826421 0.544599 0.653679 H\n0.544599 0.826421 0.153679 H\n0.173579 0.455401 0.346321 H\n0.298045 0.279753 0.614137 H\n0.720247 0.701955 0.885863 H\n0.701955 0.720247 0.385863 H\n0.279753 0.298045 0.114137 H\n0.645575 0.062561 0.549092 O\n0.937439 0.354425 0.950908 O\n0.354425 0.937439 0.450908 O\n0.062561 0.645575 0.049092 O\n0.671518 0.078440 0.152066 O\n0.921560 0.328482 0.347934 O\n0.328482 0.921560 0.847934 O\n0.078440 0.671518 0.652066 O\n0.043705 0.956295 0.250000 O\n0.956295 0.043705 0.750000 O\n0.559098 0.440902 0.250000 O\n0.440902 0.559098 0.750000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"V",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-V",
"density": 2.204723102651639,
"density_atomic": 0.09266014696729305,
"volume": 323.7637860707185,
"volume_molar": 6.4991703090279795,
"formula_full": "V2 P4 H12 O12",
"formula_reduced": "VP2(HO)6",
"formula_anonymous": "AB2C6D6",
"energy": -184.15886192,
"energy_per_atom": -6.1386287306666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.51486192,
"band_gap": 2.549,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9997664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.301000Z",
"spacegroup": 15
},
{
"id": "mp-755297",
"created_at": "2022-09-04T14:44:42.324872Z",
"structure_string": "Li2 Co1 O2\n1.0\n1.576510 -2.730596 0.000000\n1.576510 2.730596 0.000000\n0.000000 0.000000 5.124253\nLi Co O\n2 1 2\ndirect\n0.333333 0.666667 0.642531 Li\n0.666667 0.333333 0.357469 Li\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.237127 O\n0.666667 0.333333 0.762873 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 3.945060181111214,
"density_atomic": 0.11333270774352688,
"volume": 44.11789058561146,
"volume_molar": 5.313682942816621,
"formula_full": "Li2 Co1 O2",
"formula_reduced": "Li2CoO2",
"formula_anonymous": "AB2C2",
"energy": -29.53531758,
"energy_per_atom": -5.907063516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.52331758,
"band_gap": 2.5492,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9997228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.875000Z",
"spacegroup": 164
}
]
}