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=12152",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12150",
"results": [
{
"id": "mp-4433",
"created_at": "2022-09-04T14:43:40.859791Z",
"structure_string": "Ce1 Si2 Ir2\n1.0\n-2.052194 2.052194 5.071532\n2.052194 -2.052194 5.071532\n2.052194 2.052194 -5.071532\nCe Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.621768 0.621768 0.000000 Si\n0.378232 0.378232 0.000000 Si\n0.250000 0.750000 0.500000 Ir\n0.750000 0.250000 0.500000 Ir\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Ir"
],
"chemical_system": "Ce-Ir-Si",
"density": 11.287054971948724,
"density_atomic": 0.05852400191350306,
"volume": 85.43503240584725,
"volume_molar": 10.290035819663473,
"formula_full": "Ce1 Si2 Ir2",
"formula_reduced": "Ce(SiIr)2",
"formula_anonymous": "AB2C2",
"energy": -39.72896853,
"energy_per_atom": -7.945793706000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.72896853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.460145,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.080000Z",
"spacegroup": 139
},
{
"id": "mp-10284",
"created_at": "2022-09-04T14:43:37.443918Z",
"structure_string": "Y2 Si6 Ni2\n1.0\n1.970214 -10.522897 0.000000\n1.970214 10.522897 0.000000\n0.000000 0.000000 3.958797\nY Si Ni\n2 6 2\ndirect\n0.331046 0.668954 0.500000 Y\n0.668954 0.331046 0.500000 Y\n0.444010 0.555990 0.000000 Si\n0.555990 0.444010 0.000000 Si\n0.217804 0.782196 0.000000 Si\n0.782196 0.217804 0.000000 Si\n0.944027 0.055973 0.500000 Si\n0.055973 0.944027 0.500000 Si\n0.110004 0.889996 0.000000 Ni\n0.889996 0.110004 0.000000 Ni\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Y",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Y",
"density": 4.690887478872125,
"density_atomic": 0.060919741470400836,
"volume": 164.15040114473754,
"volume_molar": 9.885368215040746,
"formula_full": "Y2 Si6 Ni2",
"formula_reduced": "YSi3Ni",
"formula_anonymous": "ABC3",
"energy": -63.51077852,
"energy_per_atom": -6.351077852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.93677852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.206000Z",
"spacegroup": 65
},
{
"id": "mp-1079206",
"created_at": "2022-09-04T14:43:49.940472Z",
"structure_string": "Pr3 In3 Pd3\n1.0\n3.906273 -6.765864 0.000000\n3.906273 6.765864 0.000000\n0.000000 0.000000 4.096578\nPr In Pd\n3 3 3\ndirect\n0.410558 0.410558 0.500000 Pr\n0.589442 0.000000 0.500000 Pr\n0.000000 0.589442 0.500000 Pr\n0.749381 0.749381 0.000000 In\n0.250619 0.000000 0.000000 In\n0.000000 0.250619 0.000000 In\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Pr",
"In",
"Pd"
],
"chemical_system": "In-Pd-Pr",
"density": 8.33137236613948,
"density_atomic": 0.041562860520515554,
"volume": 216.5394750815472,
"volume_molar": 14.48923554486211,
"formula_full": "Pr3 In3 Pd3",
"formula_reduced": "PrInPd",
"formula_anonymous": "ABC",
"energy": -45.08894981,
"energy_per_atom": -5.009883312222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.08894981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015296,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.923000Z",
"spacegroup": 189
},
{
"id": "mp-569892",
"created_at": "2022-09-04T14:43:40.870742Z",
"structure_string": "Ca18 B4 C8 Cl16\n1.0\n5.842482 -6.767748 0.000000\n5.842482 6.767748 0.000000\n0.000000 0.000000 12.164994\nCa B C Cl\n18 4 8 16\ndirect\n0.879309 0.120691 0.750000 Ca\n0.192772 0.432776 0.750000 Ca\n0.667085 0.970892 0.449538 Ca\n0.432776 0.192772 0.250000 Ca\n0.340524 0.659476 0.408035 Ca\n0.332915 0.029108 0.550462 Ca\n0.029108 0.332915 0.050462 Ca\n0.340524 0.659476 0.091965 Ca\n0.807228 0.567224 0.250000 Ca\n0.659476 0.340524 0.908035 Ca\n0.659476 0.340524 0.591965 Ca\n0.120691 0.879309 0.250000 Ca\n0.332915 0.029108 0.949538 Ca\n0.970892 0.667085 0.949538 Ca\n0.029108 0.332915 0.449538 Ca\n0.970892 0.667085 0.550462 Ca\n0.567224 0.807228 0.750000 Ca\n0.667085 0.970892 0.050462 Ca\n0.915056 0.417628 0.750000 B\n0.084944 0.582372 0.250000 B\n0.417628 0.915056 0.250000 B\n0.582372 0.084944 0.750000 B\n0.063157 0.597279 0.367955 C\n0.936843 0.402721 0.632045 C\n0.063157 0.597279 0.132045 C\n0.597279 0.063157 0.632045 C\n0.402721 0.936843 0.132045 C\n0.936843 0.402721 0.867955 C\n0.402721 0.936843 0.367955 C\n0.597279 0.063157 0.867955 C\n0.876174 0.801731 0.750000 Cl\n0.487508 0.512492 0.250000 Cl\n0.801731 0.876174 0.250000 Cl\n0.276120 0.723880 0.879188 Cl\n0.723880 0.276120 0.379188 Cl\n0.198269 0.123826 0.750000 Cl\n0.339589 0.339589 0.500000 Cl\n0.660411 0.660411 0.000000 Cl\n0.339589 0.339589 0.000000 Cl\n0.276120 0.723880 0.620812 Cl\n0.000000 0.000000 0.500000 Cl\n0.660411 0.660411 0.500000 Cl\n0.723880 0.276120 0.120812 Cl\n0.123826 0.198269 0.250000 Cl\n0.512492 0.487508 0.750000 Cl\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Ca",
"B",
"C",
"Cl"
],
"chemical_system": "B-C-Ca-Cl",
"density": 2.464837268628445,
"density_atomic": 0.04781612462065244,
"volume": 962.0185735447906,
"volume_molar": 12.594372312219873,
"formula_full": "Ca18 B4 C8 Cl16",
"formula_reduced": "Ca9B2(CCl2)4",
"formula_anonymous": "A2B4C8D9",
"energy": -238.76475036,
"energy_per_atom": -5.1905380513043475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.94075036,
"band_gap": 1.3725999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.421000Z",
"spacegroup": 63
},
{
"id": "mp-567771",
"created_at": "2022-09-04T14:43:37.856549Z",
"structure_string": "Ba1 Si6 N8\n1.0\n-2.435808 3.996069 4.712417\n2.435808 -3.996069 4.712417\n2.435808 3.996069 -4.712417\nBa Si N\n1 6 8\ndirect\n0.000000 0.166192 0.166192 Ba\n0.540667 0.491373 0.353013 Si\n0.459333 0.812345 0.950705 Si\n0.861640 0.812345 0.353013 Si\n0.138360 0.491373 0.950705 Si\n0.628261 0.275619 0.647357 Si\n0.371739 0.019096 0.647357 Si\n0.318045 0.620032 0.301987 N\n0.118562 0.098520 0.620725 N\n0.881438 0.502163 0.979958 N\n0.785653 0.707508 0.493160 N\n0.477795 0.098520 0.979958 N\n0.522205 0.502163 0.620725 N\n0.214347 0.707508 0.921855 N\n0.681955 0.983943 0.301987 N\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ba",
"Si",
"N"
],
"chemical_system": "Ba-N-Si",
"density": 3.7821180572785478,
"density_atomic": 0.08175447286010198,
"volume": 183.47619983640476,
"volume_molar": 7.366130010164789,
"formula_full": "Ba1 Si6 N8",
"formula_reduced": "Ba(Si3N4)2",
"formula_anonymous": "AB6C8",
"energy": -120.87975801,
"energy_per_atom": -8.058650534,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.99175801,
"band_gap": 3.2602,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002643,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.268000Z",
"spacegroup": 44
},
{
"id": "mp-573622",
"created_at": "2022-09-04T14:43:37.341115Z",
"structure_string": "Dy24 Co14\n1.0\n11.215462 0.000000 0.000000\n0.000000 8.279007 0.000000\n0.000000 6.355224 8.993189\nDy Co\n24 14\ndirect\n0.841344 0.501976 0.657324 Dy\n0.494560 0.846856 0.853063 Dy\n0.658656 0.501976 0.157324 Dy\n0.800227 0.750299 0.824356 Dy\n0.572311 0.770380 0.585746 Dy\n0.929934 0.267151 0.305222 Dy\n0.570066 0.267151 0.805222 Dy\n0.295020 0.766260 0.461684 Dy\n0.300227 0.249701 0.675644 Dy\n0.429934 0.732849 0.194778 Dy\n0.427689 0.229620 0.414254 Dy\n0.505440 0.153144 0.146937 Dy\n0.341344 0.498024 0.842676 Dy\n0.005440 0.846856 0.353063 Dy\n0.070066 0.732849 0.694778 Dy\n0.927689 0.770380 0.085746 Dy\n0.204980 0.766260 0.961684 Dy\n0.795020 0.233740 0.038316 Dy\n0.704980 0.233740 0.538316 Dy\n0.994560 0.153144 0.646937 Dy\n0.699773 0.750299 0.324356 Dy\n0.199773 0.249701 0.175644 Dy\n0.158656 0.498024 0.342676 Dy\n0.072311 0.229620 0.914254 Dy\n0.500000 0.500000 0.500000 Co\n0.327423 0.090732 0.968914 Co\n0.190698 0.902641 0.156705 Co\n0.827423 0.909268 0.531086 Co\n0.402056 0.493412 0.099405 Co\n0.097944 0.493412 0.599405 Co\n0.672577 0.909268 0.031086 Co\n0.597944 0.506588 0.900595 Co\n0.000000 0.500000 0.000000 Co\n0.690698 0.097359 0.343295 Co\n0.172577 0.090732 0.468914 Co\n0.309302 0.902641 0.656705 Co\n0.902056 0.506588 0.400595 Co\n0.809302 0.097359 0.843295 Co\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Dy",
"Co"
],
"chemical_system": "Co-Dy",
"density": 9.396101969679297,
"density_atomic": 0.04550660726500787,
"volume": 835.043574633171,
"volume_molar": 13.23355249256453,
"formula_full": "Dy24 Co14",
"formula_reduced": "Dy12Co7",
"formula_anonymous": "A7B12",
"energy": -216.79768148,
"energy_per_atom": -5.705202144210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.79768148,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.73707,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.689000Z",
"spacegroup": 14
},
{
"id": "mp-6062",
"created_at": "2022-09-04T14:43:40.871993Z",
"structure_string": "Y1 Al3 B4 O12\n1.0\n3.639784 -4.682303 0.000000\n3.639784 4.682303 0.000000\n-2.383638 0.000000 5.430493\nY Al B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.444796 0.555204 Al\n0.555204 0.000000 0.444796 Al\n0.444796 0.555204 0.000000 Al\n0.500000 0.056523 0.943477 B\n0.943477 0.500000 0.056523 B\n0.056523 0.943477 0.500000 B\n0.500000 0.500000 0.500000 B\n0.372312 0.220655 0.971754 O\n0.028246 0.779345 0.627688 O\n0.779345 0.627688 0.028246 O\n0.627688 0.028246 0.779345 O\n0.648637 0.351363 0.500000 O\n0.351363 0.500000 0.648637 O\n0.500000 0.648637 0.351363 O\n0.908208 0.091792 0.500000 O\n0.091792 0.500000 0.908208 O\n0.500000 0.908208 0.091792 O\n0.220655 0.971754 0.372312 O\n0.971754 0.372312 0.220655 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Y",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-O-Y",
"density": 3.6340701702482994,
"density_atomic": 0.10805021017530772,
"volume": 185.0991309276557,
"volume_molar": 5.573465105000061,
"formula_full": "Y1 Al3 B4 O12",
"formula_reduced": "YAl3(BO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -168.71983325999997,
"energy_per_atom": -8.435991663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.47583326,
"band_gap": 5.157800000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.91e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.007000Z",
"spacegroup": 155
},
{
"id": "mp-559732",
"created_at": "2022-09-04T14:43:40.874699Z",
"structure_string": "K4 Nd2 P10 O30\n1.0\n5.874989 4.260492 0.000000\n-5.874989 4.260492 0.000000\n0.000000 0.161067 13.408632\nK Nd P O\n4 2 10 30\ndirect\n0.795034 0.558989 0.943323 K\n0.312210 0.700696 0.745861 K\n0.558989 0.795034 0.443323 K\n0.700696 0.312210 0.245861 K\n0.903992 0.095828 0.749605 Nd\n0.095828 0.903992 0.249605 Nd\n0.003129 0.609296 0.490097 P\n0.236154 0.386428 0.941032 P\n0.770741 0.562240 0.674025 P\n0.964924 0.185225 0.470135 P\n0.386428 0.236154 0.441032 P\n0.444886 0.196359 0.658666 P\n0.196359 0.444886 0.158666 P\n0.185225 0.964924 0.970135 P\n0.562240 0.770741 0.174025 P\n0.609296 0.003129 0.990097 P\n0.157529 0.237228 0.189392 O\n0.912154 0.082439 0.372418 O\n0.082439 0.912154 0.872418 O\n0.544345 0.430650 0.666042 O\n0.629759 0.825610 0.060357 O\n0.271192 0.194366 0.983498 O\n0.187421 0.654056 0.546749 O\n0.654056 0.187421 0.046749 O\n0.237228 0.157529 0.689392 O\n0.740684 0.767472 0.229488 O\n0.068807 0.340944 0.869586 O\n0.087958 0.561757 0.211625 O\n0.430650 0.544345 0.166042 O\n0.992519 0.720814 0.397109 O\n0.522908 0.425081 0.407152 O\n0.464044 0.155760 0.541266 O\n0.425081 0.522908 0.907152 O\n0.888936 0.440419 0.712631 O\n0.561757 0.087958 0.711625 O\n0.080364 0.876238 0.064596 O\n0.383329 0.912486 0.960145 O\n0.825610 0.629759 0.560357 O\n0.720814 0.992519 0.897109 O\n0.194366 0.271192 0.483498 O\n0.155760 0.464044 0.041266 O\n0.912486 0.383329 0.460145 O\n0.876238 0.080364 0.564596 O\n0.340944 0.068807 0.369586 O\n0.440419 0.888936 0.212631 O\n0.767472 0.740684 0.729488 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"K",
"Nd",
"P",
"O"
],
"chemical_system": "K-Nd-O-P",
"density": 3.054168348784147,
"density_atomic": 0.0685293404970593,
"volume": 671.2453332594661,
"volume_molar": 8.787682350829597,
"formula_full": "K4 Nd2 P10 O30",
"formula_reduced": "K2Nd(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -348.12745775,
"energy_per_atom": -7.567988211956522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.51745775,
"band_gap": 5.1486,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.738000Z",
"spacegroup": 9
},
{
"id": "mp-22224",
"created_at": "2022-09-04T14:43:37.512793Z",
"structure_string": "Mn4 Se4 O12\n1.0\n5.208064 0.000000 0.000003\n0.000000 6.187389 0.000000\n0.000004 0.000000 8.016771\nMn Se O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000001 0.000000 Mn\n0.000000 0.500002 0.500000 Mn\n0.982500 0.026796 0.250000 Se\n0.482500 0.473204 0.750000 Se\n0.517500 0.526796 0.250000 Se\n0.017500 0.973203 0.750000 Se\n0.311738 0.077999 0.249997 O\n0.811738 0.422000 0.749997 O\n0.188262 0.577999 0.250003 O\n0.688262 0.922000 0.750003 O\n0.865271 0.181256 0.417000 O\n0.365263 0.318751 0.583000 O\n0.634729 0.681257 0.083000 O\n0.134737 0.818751 0.917000 O\n0.134729 0.818743 0.583000 O\n0.634737 0.681249 0.417000 O\n0.365271 0.318743 0.917000 O\n0.865263 0.181249 0.083000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"Se",
"O"
],
"chemical_system": "Mn-O-Se",
"density": 4.676808755466236,
"density_atomic": 0.0774188621726389,
"volume": 258.33497727467676,
"volume_molar": 7.778647981897523,
"formula_full": "Mn4 Se4 O12",
"formula_reduced": "MnSeO3",
"formula_anonymous": "ABC3",
"energy": -142.61974934,
"energy_per_atom": -7.130987467,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.70374934,
"band_gap": 2.8433,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.204000Z",
"spacegroup": 62
},
{
"id": "mp-722913",
"created_at": "2022-09-04T14:43:42.893793Z",
"structure_string": "Hf12 Zn12 N4\n1.0\n0.000000 6.021332 6.021332\n6.021332 0.000000 6.021332\n6.021332 6.021332 0.000000\nHf Zn N\n12 12 4\ndirect\n0.815041 0.184959 0.184959 Hf\n0.184959 0.815041 0.184959 Hf\n0.815041 0.815041 0.184959 Hf\n0.184959 0.815041 0.815041 Hf\n0.815041 0.184959 0.815041 Hf\n0.184959 0.184959 0.815041 Hf\n0.434959 0.065041 0.065041 Hf\n0.065041 0.434959 0.065041 Hf\n0.434959 0.434959 0.065041 Hf\n0.065041 0.434959 0.434959 Hf\n0.434959 0.065041 0.434959 Hf\n0.065041 0.065041 0.434959 Hf\n0.417366 0.417366 0.747901 Zn\n0.417366 0.417366 0.417366 Zn\n0.747901 0.417366 0.417366 Zn\n0.417366 0.747901 0.417366 Zn\n0.832634 0.832634 0.502099 Zn\n0.832634 0.832634 0.832634 Zn\n0.502099 0.832634 0.832634 Zn\n0.832634 0.502099 0.832634 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Hf",
"Zn",
"N"
],
"chemical_system": "Hf-N-Zn",
"density": 11.344037931489838,
"density_atomic": 0.06412838673547357,
"volume": 436.62411336649745,
"volume_molar": 9.390756678225875,
"formula_full": "Hf12 Zn12 N4",
"formula_reduced": "Hf3Zn3N",
"formula_anonymous": "AB3C3",
"energy": -189.60525579,
"energy_per_atom": -6.771616278214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.16125579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0283021,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.813000Z",
"spacegroup": 227
},
{
"id": "mp-734337",
"created_at": "2022-09-04T14:43:42.296721Z",
"structure_string": "Tl4 P4 O16\n1.0\n4.568817 0.000000 0.000000\n0.000000 4.671378 0.000000\n0.000000 0.048888 14.595595\nTl P O\n4 4 16\ndirect\n0.514727 0.736944 0.636812 Tl\n0.014727 0.263056 0.863188 Tl\n0.485273 0.263056 0.363188 Tl\n0.985273 0.736944 0.136812 Tl\n0.517589 0.755958 0.876171 P\n0.017589 0.244042 0.623829 P\n0.482411 0.244042 0.123829 P\n0.982411 0.755958 0.376171 P\n0.726068 0.574655 0.937824 O\n0.226068 0.425345 0.562176 O\n0.273932 0.425345 0.062176 O\n0.773932 0.574655 0.437824 O\n0.700828 0.950611 0.810067 O\n0.200828 0.049389 0.689933 O\n0.299172 0.049389 0.189933 O\n0.799172 0.950611 0.310067 O\n0.349668 0.553404 0.808348 O\n0.849668 0.446596 0.691652 O\n0.650332 0.446596 0.191652 O\n0.150332 0.553404 0.308348 O\n0.297144 0.933748 0.933001 O\n0.797144 0.066252 0.566999 O\n0.702856 0.066252 0.066999 O\n0.202856 0.933748 0.433001 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tl",
"P",
"O"
],
"chemical_system": "O-P-Tl",
"density": 6.382995475689633,
"density_atomic": 0.07704432658208596,
"volume": 311.50898534273625,
"volume_molar": 7.816462323911394,
"formula_full": "Tl4 P4 O16",
"formula_reduced": "TlPO4",
"formula_anonymous": "ABC4",
"energy": -158.13856442,
"energy_per_atom": -6.589106850833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.14656442,
"band_gap": 0.5797999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.543000Z",
"spacegroup": 14
},
{
"id": "mp-505526",
"created_at": "2022-09-04T14:43:40.882597Z",
"structure_string": "Fe4 Mo4 O16\n1.0\n4.786899 5.251468 0.000000\n-4.786899 5.251468 0.000000\n0.000000 1.980415 6.943552\nFe Mo O\n4 4 16\ndirect\n0.817285 0.182715 0.500000 Fe\n0.182715 0.817285 0.500000 Fe\n0.795549 0.795549 0.861315 Fe\n0.204451 0.204451 0.138685 Fe\n0.748741 0.251259 0.000000 Mo\n0.251259 0.748741 0.000000 Mo\n0.269861 0.269861 0.594479 Mo\n0.730139 0.730139 0.405521 Mo\n0.860812 0.860812 0.538625 O\n0.139187 0.139188 0.461375 O\n0.202339 0.202339 0.850209 O\n0.797661 0.797661 0.149791 O\n0.781790 0.495743 0.892158 O\n0.495743 0.781790 0.892158 O\n0.218210 0.504257 0.107842 O\n0.504257 0.218210 0.107842 O\n0.108977 0.803408 0.807336 O\n0.803408 0.108977 0.807336 O\n0.891023 0.196592 0.192664 O\n0.196592 0.891023 0.192664 O\n0.213561 0.519394 0.529988 O\n0.519394 0.213561 0.529988 O\n0.786439 0.480606 0.470012 O\n0.480606 0.786439 0.470012 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O",
"density": 4.105620798847329,
"density_atomic": 0.06874871198990067,
"volume": 349.09744932422376,
"volume_molar": 8.75964157828101,
"formula_full": "Fe4 Mo4 O16",
"formula_reduced": "FeMoO4",
"formula_anonymous": "ABC4",
"energy": -201.43444332,
"energy_per_atom": -8.393101805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.61044332,
"band_gap": 2.037,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.433000Z",
"spacegroup": 12
}
]
}