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=formation_energy_per_atom&page=59",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=57",
"results": [
{
"id": "mp-26949",
"created_at": "2022-09-04T14:39:11.562830Z",
"structure_string": "Li2 Sn4 P10 O30\n1.0\n9.854211 0.000000 0.000000\n0.000000 5.547714 0.000000\n0.000000 5.270693 12.418731\nLi Sn P O\n2 4 10 30\ndirect\n0.983165 0.080022 0.476213 Li\n0.016835 0.080022 0.976213 Li\n0.310882 0.028168 0.087071 Sn\n0.306446 0.964949 0.418818 Sn\n0.689118 0.028168 0.587071 Sn\n0.693554 0.964949 0.918818 Sn\n0.805390 0.333479 0.081941 P\n0.538612 0.457219 0.146889 P\n0.998475 0.011506 0.250523 P\n0.540365 0.536160 0.352986 P\n0.810232 0.663849 0.415719 P\n0.194610 0.333479 0.581941 P\n0.461388 0.457219 0.646889 P\n0.001525 0.011506 0.750523 P\n0.459635 0.536160 0.852986 P\n0.189768 0.663849 0.915719 P\n0.834831 0.155891 0.024159 O\n0.823307 0.624410 0.021355 O\n0.538966 0.723492 0.055107 O\n0.652334 0.269836 0.127875 O\n0.080687 0.956118 0.168519 O\n0.406940 0.309457 0.172770 O\n0.892265 0.249469 0.191010 O\n0.602106 0.488161 0.251261 O\n0.898848 0.759686 0.306761 O\n0.411015 0.690352 0.323901 O\n0.066418 0.078417 0.336220 O\n0.657242 0.721576 0.369099 O\n0.538501 0.275404 0.447710 O\n0.832039 0.370848 0.471916 O\n0.833345 0.836131 0.476579 O\n0.165169 0.155891 0.524159 O\n0.176693 0.624410 0.521355 O\n0.461034 0.723492 0.555107 O\n0.347666 0.269836 0.627875 O\n0.919313 0.956118 0.668519 O\n0.593060 0.309457 0.672770 O\n0.107735 0.249469 0.691010 O\n0.397894 0.488161 0.751261 O\n0.101152 0.759686 0.806761 O\n0.588985 0.690352 0.823901 O\n0.933582 0.078417 0.836220 O\n0.342758 0.721576 0.869099 O\n0.461499 0.275404 0.947710 O\n0.167961 0.370848 0.971916 O\n0.166655 0.836131 0.976579 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.1269206252078527,
"density_atomic": 0.06775552122711669,
"volume": 678.9114623708359,
"volume_molar": 8.888044326031778,
"formula_full": "Li2 Sn4 P10 O30",
"formula_reduced": "LiSn2(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -337.5576472,
"energy_per_atom": -7.338209721739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.9476472,
"band_gap": 3.9968,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.475000Z",
"spacegroup": 7
},
{
"id": "mp-1579",
"created_at": "2022-09-04T14:39:11.569131Z",
"structure_string": "Er1 C2\n1.0\n-1.812858 1.812858 3.074088\n1.812858 -1.812858 3.074088\n1.812858 1.812858 -3.074088\nEr C\n1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.606147 0.606147 0.000000 C\n0.393853 0.393853 0.000000 C\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Er",
"C"
],
"chemical_system": "C-Er",
"density": 7.859876225304301,
"density_atomic": 0.07423648371916414,
"volume": 40.41139679175767,
"volume_molar": 8.112103992939236,
"formula_full": "Er1 C2",
"formula_reduced": "ErC2",
"formula_anonymous": "AB2",
"energy": -23.61146118,
"energy_per_atom": -7.870487059999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.61146118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.683000Z",
"spacegroup": 139
},
{
"id": "mp-1028040",
"created_at": "2022-09-04T14:39:11.572879Z",
"structure_string": "Y1 Mg14 Cr1\n1.0\n6.454457 0.049577 0.000000\n-3.184294 5.515358 0.000000\n0.000000 0.000000 10.303175\nY Mg Cr\n1 14 1\ndirect\n0.162369 0.331184 0.125000 Y\n0.166406 0.333203 0.625000 Mg\n0.165439 0.832719 0.625000 Mg\n0.659188 0.321943 0.125000 Mg\n0.666541 0.334455 0.625000 Mg\n0.659188 0.837244 0.125000 Mg\n0.666541 0.832085 0.625000 Mg\n0.333750 0.161875 0.376106 Mg\n0.333750 0.161875 0.873894 Mg\n0.333750 0.671876 0.376106 Mg\n0.333750 0.671876 0.873894 Mg\n0.832993 0.166497 0.381260 Mg\n0.832993 0.166497 0.868740 Mg\n0.840224 0.670113 0.366013 Mg\n0.840224 0.670113 0.883987 Mg\n0.172895 0.836447 0.125000 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Cr"
],
"chemical_system": "Cr-Mg-Y",
"density": 2.1688185283342234,
"density_atomic": 0.04343039685513945,
"volume": 368.4055674961349,
"volume_molar": 13.866188651433783,
"formula_full": "Y1 Mg14 Cr1",
"formula_reduced": "YMg14Cr",
"formula_anonymous": "ABC14",
"energy": -37.47302592,
"energy_per_atom": -2.34206412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.47302592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1274553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.065000Z",
"spacegroup": 38
},
{
"id": "mp-1028134",
"created_at": "2022-09-04T14:39:11.574752Z",
"structure_string": "Ca1 Mg14 Cd1\n1.0\n6.453718 0.006626 0.000000\n-3.221121 5.579145 0.000000\n0.000000 0.000000 10.522254\nCa Mg Cd\n1 14 1\ndirect\n0.165095 0.332547 0.125000 Ca\n0.166949 0.333474 0.625000 Mg\n0.166925 0.833462 0.625000 Mg\n0.663284 0.324758 0.125000 Mg\n0.666238 0.333196 0.625000 Mg\n0.663284 0.838526 0.125000 Mg\n0.666238 0.833041 0.625000 Mg\n0.335127 0.163965 0.379938 Mg\n0.335127 0.163965 0.870062 Mg\n0.335127 0.671163 0.379938 Mg\n0.335127 0.671163 0.870062 Mg\n0.828777 0.164389 0.381916 Mg\n0.828777 0.164389 0.868084 Mg\n0.833732 0.666867 0.370823 Mg\n0.833732 0.666867 0.879177 Mg\n0.176463 0.838231 0.125000 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Cd"
],
"chemical_system": "Ca-Cd-Mg",
"density": 2.15843955337759,
"density_atomic": 0.04220619594368317,
"volume": 379.0912599976842,
"volume_molar": 14.268380803698822,
"formula_full": "Ca1 Mg14 Cd1",
"formula_reduced": "CaMg14Cd",
"formula_anonymous": "ABC14",
"energy": -25.55739746,
"energy_per_atom": -1.59733734125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.55739746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.544000Z",
"spacegroup": 38
},
{
"id": "mp-1282789",
"created_at": "2022-09-04T14:39:11.606890Z",
"structure_string": "Li8 Mg2 Ni6 O16\n1.0\n-2.891920 5.010531 -0.002664\n-8.713659 -5.032740 -0.056498\n2.922591 -1.654976 4.795572\nLi Mg Ni O\n8 2 6 16\ndirect\n0.500018 0.999993 0.500014 Li\n0.999985 0.500003 0.499997 Li\n0.000002 0.999995 0.500010 Li\n0.499979 0.500007 0.499991 Li\n0.243674 0.745854 0.500967 Li\n0.756328 0.254145 0.499060 Li\n0.741889 0.754801 0.498356 Li\n0.258113 0.245171 0.501652 Li\n0.747903 0.749950 0.999602 Mg\n0.252107 0.250048 0.000413 Mg\n0.245712 0.749976 0.999717 Ni\n0.754222 0.249987 0.000251 Ni\n0.999956 0.500030 0.999958 Ni\n0.500017 0.500039 0.000017 Ni\n0.000071 0.000061 0.000053 Ni\n0.500017 0.999988 0.000014 Ni\n0.104530 0.882825 0.756390 O\n0.651790 0.382709 0.756582 O\n0.895512 0.117142 0.243593 O\n0.348180 0.617307 0.243410 O\n0.355147 0.111546 0.218525 O\n0.863221 0.611646 0.218154 O\n0.644873 0.888433 0.781462 O\n0.136736 0.388359 0.781836 O\n0.901892 0.622107 0.784218 O\n0.408204 0.126113 0.784346 O\n0.098099 0.377908 0.215774 O\n0.591822 0.873886 0.215671 O\n0.117605 0.877697 0.215384 O\n0.624343 0.373878 0.216062 O\n0.882423 0.122278 0.784601 O\n0.375633 0.626118 0.783917 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ni",
"O"
],
"chemical_system": "Li-Mg-Ni-O",
"density": 4.246421200465189,
"density_atomic": 0.11488619202452431,
"volume": 278.5365189331811,
"volume_molar": 5.241831636925069,
"formula_full": "Li8 Mg2 Ni6 O16",
"formula_reduced": "Li4MgNi3O8",
"formula_anonymous": "AB3C4D8",
"energy": -187.22092054,
"energy_per_atom": -5.850653766875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.98292054,
"band_gap": 0.3275000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.192000Z",
"spacegroup": 15
},
{
"id": "mp-30744",
"created_at": "2022-09-04T14:40:39.326498Z",
"structure_string": "Ir2 W2\n1.0\n2.782327 0.000000 0.000000\n0.000000 4.495582 0.000000\n0.000000 0.000000 4.866416\nIr W\n2 2\ndirect\n0.500000 0.250000 0.324421 Ir\n0.500000 0.750000 0.675579 Ir\n0.000000 0.250000 0.827668 W\n0.000000 0.750000 0.172332 W\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ir",
"W"
],
"chemical_system": "Ir-W",
"density": 20.517736357028184,
"density_atomic": 0.0657138127790698,
"volume": 60.870003289080515,
"volume_molar": 9.164193196712645,
"formula_full": "Ir2 W2",
"formula_reduced": "IrW",
"formula_anonymous": "AB",
"energy": -44.82599066,
"energy_per_atom": -11.206497665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.82599066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001356,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.280000Z",
"spacegroup": 51
},
{
"id": "mp-1189869",
"created_at": "2022-09-04T14:39:11.519493Z",
"structure_string": "Sc7 Co1 Br12\n1.0\n7.017893 4.051782 3.243217\n-7.017893 4.051782 3.243217\n0.000000 -8.103565 3.243217\nSc Co Br\n7 1 12\ndirect\n0.298864 0.094845 0.023211 Sc\n0.094845 0.023211 0.298864 Sc\n0.023211 0.298864 0.094845 Sc\n0.701136 0.905155 0.976789 Sc\n0.905155 0.976789 0.701136 Sc\n0.976789 0.701136 0.905155 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Co\n0.220023 0.069796 0.680192 Br\n0.069796 0.680192 0.220023 Br\n0.680192 0.220023 0.069796 Br\n0.779977 0.930204 0.319808 Br\n0.930204 0.319808 0.779977 Br\n0.319808 0.779977 0.930204 Br\n0.385455 0.458509 0.164427 Br\n0.458509 0.164427 0.385455 Br\n0.164427 0.385455 0.458509 Br\n0.614545 0.541491 0.835573 Br\n0.541491 0.835573 0.614545 Br\n0.835573 0.614545 0.541491 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sc",
"Co",
"Br"
],
"chemical_system": "Br-Co-Sc",
"density": 3.998777786152407,
"density_atomic": 0.036145138119938636,
"volume": 553.3247634477141,
"volume_molar": 16.660998057379185,
"formula_full": "Sc7 Co1 Br12",
"formula_reduced": "Sc7CoBr12",
"formula_anonymous": "AB7C12",
"energy": -107.3508329,
"energy_per_atom": -5.367541645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.9428329,
"band_gap": 0.2166999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00036,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.920000Z",
"spacegroup": 148
},
{
"id": "mp-1093824",
"created_at": "2022-09-04T14:39:11.522375Z",
"structure_string": "Ba2 Ag1 Pd1\n1.0\n-6.174833 6.793814 9.603085\n6.174833 -6.793814 9.603085\n6.174833 6.793814 -9.603085\nBa Ag Pd\n2 1 1\ndirect\n0.000000 0.230742 0.230742 Ba\n0.000000 0.769258 0.769258 Ba\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Ag",
"Pd"
],
"chemical_system": "Ag-Ba-Pd",
"density": 0.5038450385560176,
"density_atomic": 0.0024822776552815683,
"volume": 1611.4232795389178,
"volume_molar": 242.60544533310477,
"formula_full": "Ba2 Ag1 Pd1",
"formula_reduced": "Ba2AgPd",
"formula_anonymous": "ABC2",
"energy": -8.36339307,
"energy_per_atom": -2.0908482675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.36339307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.638000Z",
"spacegroup": 71
},
{
"id": "mp-1210154",
"created_at": "2022-09-04T14:39:11.523814Z",
"structure_string": "Nd6 Ni6 Bi8\n1.0\n-4.922154 4.922154 4.922154\n4.922154 -4.922154 4.922154\n4.922154 4.922154 -4.922154\nNd Ni Bi\n6 6 8\ndirect\n0.125000 0.875000 0.250000 Nd\n0.375000 0.625000 0.750000 Nd\n0.875000 0.250000 0.125000 Nd\n0.625000 0.750000 0.375000 Nd\n0.250000 0.125000 0.875000 Nd\n0.750000 0.375000 0.625000 Nd\n0.625000 0.375000 0.250000 Ni\n0.875000 0.125000 0.750000 Ni\n0.375000 0.250000 0.625000 Ni\n0.125000 0.750000 0.875000 Ni\n0.250000 0.625000 0.375000 Ni\n0.750000 0.875000 0.125000 Ni\n0.345907 0.345907 0.345907 Bi\n0.154093 0.500000 0.000000 Bi\n0.000000 0.154093 0.500000 Bi\n0.845907 0.845907 0.845907 Bi\n0.500000 0.000000 0.154093 Bi\n0.654093 0.500000 0.000000 Bi\n0.500000 0.000000 0.654093 Bi\n0.000000 0.654093 0.500000 Bi\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"Bi"
],
"chemical_system": "Bi-Nd-Ni",
"density": 10.058646354250927,
"density_atomic": 0.04192802562620667,
"volume": 477.0079129960084,
"volume_molar": 14.363043978478979,
"formula_full": "Nd6 Ni6 Bi8",
"formula_reduced": "Nd3Ni3Bi4",
"formula_anonymous": "A3B3C4",
"energy": -106.04749118,
"energy_per_atom": -5.3023745589999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.04749118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0092474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.008000Z",
"spacegroup": 220
},
{
"id": "mp-1077741",
"created_at": "2022-09-04T14:39:11.529121Z",
"structure_string": "Yb1 Cu4 Ag1\n1.0\n0.000000 3.547081 3.547081\n3.547081 0.000000 3.547081\n3.547081 3.547081 0.000000\nYb Cu Ag\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.624504 0.624504 0.126487 Cu\n0.624504 0.126487 0.624504 Cu\n0.126487 0.624504 0.624504 Cu\n0.624504 0.624504 0.624504 Cu\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Yb",
"Cu",
"Ag"
],
"chemical_system": "Ag-Cu-Yb",
"density": 9.95484275004192,
"density_atomic": 0.06722145937294753,
"volume": 89.25721125320626,
"volume_molar": 8.958658166864401,
"formula_full": "Yb1 Cu4 Ag1",
"formula_reduced": "YbCu4Ag",
"formula_anonymous": "ABC4",
"energy": -22.27439327,
"energy_per_atom": -3.7123988783333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.27439327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003262,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.628000Z",
"spacegroup": 216
},
{
"id": "mp-1210419",
"created_at": "2022-09-04T14:39:11.533068Z",
"structure_string": "Np4 Co2 H16 F20\n1.0\n6.961133 0.000000 0.000000\n0.000000 8.679236 0.000000\n0.000000 1.457382 10.602959\nNp Co H F\n4 2 16 20\ndirect\n0.634803 0.695157 0.442303 Np\n0.365197 0.304843 0.557697 Np\n0.134803 0.804843 0.557697 Np\n0.865197 0.195157 0.442303 Np\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.714776 0.510929 0.027732 H\n0.285224 0.489071 0.972268 H\n0.214776 0.989071 0.972268 H\n0.785224 0.010929 0.027732 H\n0.572464 0.962435 0.804605 H\n0.427536 0.037565 0.195395 H\n0.072464 0.537565 0.195395 H\n0.927536 0.462435 0.804605 H\n0.975090 0.023441 0.141705 H\n0.024910 0.976559 0.858295 H\n0.475090 0.476559 0.858295 H\n0.524910 0.523441 0.141705 H\n0.398175 0.519626 0.127675 H\n0.601825 0.480374 0.872325 H\n0.898175 0.980374 0.872325 H\n0.101825 0.019626 0.127675 H\n0.968064 0.722976 0.400448 F\n0.031936 0.277024 0.599552 F\n0.468064 0.777024 0.599552 F\n0.531936 0.222976 0.400448 F\n0.929779 0.990020 0.603974 F\n0.070221 0.009980 0.396026 F\n0.429779 0.509980 0.396026 F\n0.570221 0.490020 0.603974 F\n0.845997 0.699568 0.613637 F\n0.154003 0.300432 0.386363 F\n0.345997 0.800432 0.386363 F\n0.654003 0.199568 0.613637 F\n0.663499 0.711022 0.250728 F\n0.336501 0.288978 0.749272 F\n0.163499 0.788978 0.749272 F\n0.836501 0.211022 0.250728 F\n0.697175 0.938972 0.417005 F\n0.302825 0.061028 0.582995 F\n0.197175 0.561028 0.582995 F\n0.802825 0.438972 0.417005 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Np",
"Co",
"H",
"F"
],
"chemical_system": "Co-F-H-Np",
"density": 3.7896274750198966,
"density_atomic": 0.06556329614230148,
"volume": 640.6023258629544,
"volume_molar": 9.185231851262143,
"formula_full": "Np4 Co2 H16 F20",
"formula_reduced": "Np2CoH8F10",
"formula_anonymous": "AB2C8D10",
"energy": -228.86893598,
"energy_per_atom": -5.449260380476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.35293598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9550987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.446000Z",
"spacegroup": 14
},
{
"id": "mp-532656",
"created_at": "2022-09-04T14:39:06.162797Z",
"structure_string": "K8 Fe4 Sn4 P12 O48\n1.0\n10.094794 0.000000 0.000000\n0.000000 10.094794 0.000000\n0.000000 0.000000 10.094794\nK Fe Sn P O\n8 4 4 12 48\ndirect\n0.062847 0.437153 0.562847 K\n0.201878 0.798122 0.298122 K\n0.298122 0.201878 0.798122 K\n0.437153 0.562847 0.062847 K\n0.562847 0.062847 0.437153 K\n0.701878 0.701878 0.701878 K\n0.798122 0.298122 0.201878 K\n0.937153 0.937153 0.937153 K\n0.146600 0.146600 0.146600 Fe\n0.353400 0.853400 0.646600 Fe\n0.646600 0.353400 0.853400 Fe\n0.853400 0.646600 0.353400 Fe\n0.086138 0.586138 0.913862 Sn\n0.413862 0.413862 0.413862 Sn\n0.586138 0.913862 0.086138 Sn\n0.913862 0.086138 0.586138 Sn\n0.040501 0.770893 0.624231 P\n0.124231 0.459499 0.229107 P\n0.229107 0.124231 0.459499 P\n0.270893 0.875769 0.959499 P\n0.375769 0.540501 0.729107 P\n0.459499 0.229107 0.124231 P\n0.540501 0.729107 0.375769 P\n0.624231 0.040501 0.770893 P\n0.729107 0.375769 0.540501 P\n0.770893 0.624231 0.040501 P\n0.875769 0.959499 0.270893 P\n0.959499 0.270893 0.875769 P\n0.998039 0.416758 0.843693 O\n0.012571 0.692551 0.755269 O\n0.018972 0.549205 0.291965 O\n0.049205 0.208035 0.981028 O\n0.081862 0.313443 0.238566 O\n0.083242 0.156307 0.498039 O\n0.156307 0.498039 0.083242 O\n0.186557 0.761434 0.581862 O\n0.192551 0.744731 0.987429 O\n0.208035 0.981028 0.049205 O\n0.238566 0.081862 0.313443 O\n0.244731 0.512571 0.807449 O\n0.255269 0.487429 0.307449 O\n0.261434 0.918138 0.813443 O\n0.291965 0.018972 0.549205 O\n0.307449 0.255269 0.487429 O\n0.313443 0.238566 0.081862 O\n0.343693 0.501961 0.583242 O\n0.416758 0.843693 0.998039 O\n0.418138 0.686557 0.738566 O\n0.450795 0.791965 0.481028 O\n0.481028 0.450795 0.791965 O\n0.487429 0.307449 0.255269 O\n0.501961 0.583242 0.343693 O\n0.498039 0.083242 0.156307 O\n0.512571 0.807449 0.244731 O\n0.518972 0.950795 0.708035 O\n0.549205 0.291965 0.018972 O\n0.581862 0.186557 0.761434 O\n0.583242 0.343693 0.501961 O\n0.656307 0.001961 0.916758 O\n0.686557 0.738566 0.418138 O\n0.692551 0.755269 0.012571 O\n0.708035 0.518972 0.950795 O\n0.738566 0.418138 0.686557 O\n0.744731 0.987429 0.192551 O\n0.755269 0.012571 0.692551 O\n0.761434 0.581862 0.186557 O\n0.791965 0.481028 0.450795 O\n0.807449 0.244731 0.512571 O\n0.813443 0.261434 0.918138 O\n0.843693 0.998039 0.416758 O\n0.916758 0.656307 0.001961 O\n0.918138 0.813443 0.261434 O\n0.950795 0.708035 0.518972 O\n0.981028 0.049205 0.208035 O\n0.987429 0.192551 0.744731 O\n0.001961 0.916758 0.656307 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"K",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-K-O-P-Sn",
"density": 3.4715947793418565,
"density_atomic": 0.07387903422424277,
"volume": 1028.7086288827156,
"volume_molar": 8.151352847576732,
"formula_full": "K8 Fe4 Sn4 P12 O48",
"formula_reduced": "K2FeSn(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -552.8248135700001,
"energy_per_atom": -7.274010704868422,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.82481357,
"band_gap": 2.6995999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0032907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.949000Z",
"spacegroup": 198
}
]
}