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=energy_above_hull&page=10400",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10398",
"results": [
{
"id": "mp-1106066",
"created_at": "2022-09-04T14:46:08.794422Z",
"structure_string": "La1 Sb12 Os4\n1.0\n-4.716659 4.716659 4.716659\n4.716659 -4.716659 4.716659\n4.716659 4.716659 -4.716659\nLa Sb Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 La\n0.338792 0.181864 0.843072 Sb\n0.661208 0.818136 0.156928 Sb\n0.661208 0.504280 0.843072 Sb\n0.338792 0.495720 0.156928 Sb\n0.181864 0.843072 0.338792 Sb\n0.818136 0.156928 0.661208 Sb\n0.504280 0.843072 0.661208 Sb\n0.495720 0.156928 0.338792 Sb\n0.843072 0.338792 0.181864 Sb\n0.156928 0.661208 0.818136 Sb\n0.843072 0.661208 0.504280 Sb\n0.156928 0.338792 0.495720 Sb\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n",
"nsites": 17,
"nelements": 3,
"elements": [
"La",
"Sb",
"Os"
],
"chemical_system": "La-Os-Sb",
"density": 9.340532263900677,
"density_atomic": 0.04050284149347559,
"volume": 419.72363846962315,
"volume_molar": 14.868440183314245,
"formula_full": "La1 Sb12 Os4",
"formula_reduced": "La(Sb3Os)4",
"formula_anonymous": "AB4C12",
"energy": -102.78670558,
"energy_per_atom": -6.04627679882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.78670558,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0172651,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.048000Z",
"spacegroup": 204
},
{
"id": "mp-1218429",
"created_at": "2022-09-04T14:46:08.794937Z",
"structure_string": "Sr8 Fe6 Re2 O24\n1.0\n-0.000012 -0.000003 7.971152\n-7.971148 0.000008 0.000012\n0.000008 -7.971145 0.000003\nSr Fe Re O\n8 6 2 24\ndirect\n0.750001 0.249999 0.749998 Sr\n0.249999 0.750000 0.250001 Sr\n0.249999 0.749997 0.749999 Sr\n0.750001 0.250000 0.250001 Sr\n0.250000 0.250001 0.249998 Sr\n0.750001 0.750000 0.749999 Sr\n0.249998 0.250002 0.750000 Sr\n0.750003 0.749998 0.250001 Sr\n0.000001 0.500000 0.500001 Fe\n0.499999 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000001 0.500001 0.999999 Fe\n0.000001 0.000004 0.000003 Re\n0.499997 0.499995 0.500001 Re\n0.750001 0.500000 0.999998 O\n0.249999 0.000001 0.500000 O\n0.750001 0.999999 0.500000 O\n0.249999 0.500000 0.000001 O\n0.500000 0.999999 0.750002 O\n0.000001 0.500000 0.249998 O\n0.000000 0.500001 0.750002 O\n0.500000 0.000001 0.249998 O\n0.500000 0.249997 0.999999 O\n0.000001 0.750004 0.500000 O\n0.000001 0.249996 0.500000 O\n0.500000 0.750003 0.999999 O\n0.237020 0.000000 0.000001 O\n0.737018 0.499999 0.500000 O\n0.762980 0.000000 0.000000 O\n0.262982 0.500000 0.500000 O\n0.499999 0.499999 0.737021 O\n0.000001 0.000001 0.237021 O\n0.499999 0.500000 0.262979 O\n0.999999 0.999999 0.762978 O\n0.500000 0.262983 0.500000 O\n0.000000 0.762979 0.999999 O\n0.499999 0.737018 0.500000 O\n0.000000 0.237023 0.000000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"Re",
"O"
],
"chemical_system": "Fe-O-Re-Sr",
"density": 5.8766324915059265,
"density_atomic": 0.07897639733436268,
"volume": 506.4804340295727,
"volume_molar": 7.625241164779952,
"formula_full": "Sr8 Fe6 Re2 O24",
"formula_reduced": "Sr4Fe3ReO12",
"formula_anonymous": "AB3C4D12",
"energy": -307.05501879,
"energy_per_atom": -7.676375469750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.03101879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.731000Z",
"spacegroup": 229
},
{
"id": "mp-1074396",
"created_at": "2022-09-04T14:46:08.808926Z",
"structure_string": "Mg8 Si6\n1.0\n4.571835 0.062425 -2.236479\n-3.198623 7.438490 -6.303654\n1.122038 0.818924 6.986112\nMg Si\n8 6\ndirect\n0.440896 0.781063 0.566709 Mg\n0.946790 0.220999 0.035700 Mg\n0.248849 0.639027 0.015632 Mg\n0.444428 0.402776 0.536371 Mg\n0.938022 0.585055 0.535198 Mg\n0.470359 0.065597 0.074101 Mg\n0.782039 0.490577 0.044057 Mg\n0.889915 0.887769 0.454067 Mg\n0.015168 0.178953 0.402954 Si\n0.701955 0.188014 0.606892 Si\n0.704617 0.706211 0.926924 Si\n0.387636 0.463990 0.209222 Si\n0.326724 0.954528 0.355116 Si\n0.952564 0.935351 0.987128 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.102487616146489,
"density_atomic": 0.04883846372657935,
"volume": 286.65930358453886,
"volume_molar": 12.33073340249761,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -42.6384337,
"energy_per_atom": -3.0456024071428573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.0644337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.085000Z",
"spacegroup": 1
},
{
"id": "mp-1225124",
"created_at": "2022-09-04T14:46:08.821189Z",
"structure_string": "Eu1 Ga1 Si1\n1.0\n2.087197 -3.615131 0.000000\n2.087197 3.615131 0.000000\n0.000000 0.000000 4.481725\nEu Ga Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Eu\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.500000 Si\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Eu",
"Ga",
"Si"
],
"chemical_system": "Eu-Ga-Si",
"density": 6.132407934084009,
"density_atomic": 0.04435663308357445,
"volume": 67.63362751964416,
"volume_molar": 13.57664083442356,
"formula_full": "Eu1 Ga1 Si1",
"formula_reduced": "EuGaSi",
"formula_anonymous": "ABC",
"energy": -20.29900927,
"energy_per_atom": -6.766336423333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.37000927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0635107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.864000Z",
"spacegroup": 187
},
{
"id": "mp-1211918",
"created_at": "2022-09-04T14:46:08.822598Z",
"structure_string": "La6 Cu4 S14\n1.0\n5.173339 -8.960487 0.000000\n5.173339 8.960487 0.000000\n0.000000 0.000000 5.757603\nLa Cu S\n6 4 14\ndirect\n0.863588 0.233440 0.974195 La\n0.369852 0.136412 0.974195 La\n0.136412 0.766560 0.474195 La\n0.766560 0.630148 0.974195 La\n0.630148 0.863588 0.474195 La\n0.233440 0.369852 0.474195 La\n0.666667 0.333333 0.366902 Cu\n0.333333 0.666667 0.866902 Cu\n0.000000 0.000000 0.990044 Cu\n0.000000 0.000000 0.490044 Cu\n0.752234 0.910864 0.980930 S\n0.158630 0.247766 0.980930 S\n0.247766 0.089136 0.480930 S\n0.089136 0.841370 0.980930 S\n0.841370 0.752234 0.480930 S\n0.910864 0.158630 0.480930 S\n0.666667 0.333333 0.752900 S\n0.333333 0.666667 0.252900 S\n0.484923 0.579729 0.752259 S\n0.094806 0.515077 0.752259 S\n0.515077 0.420271 0.252259 S\n0.420271 0.905194 0.752259 S\n0.905194 0.484923 0.252259 S\n0.579729 0.094806 0.252259 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"La",
"Cu",
"S"
],
"chemical_system": "Cu-La-S",
"density": 4.779857827136989,
"density_atomic": 0.044961105188264794,
"volume": 533.7947076591033,
"volume_molar": 13.394111943609046,
"formula_full": "La6 Cu4 S14",
"formula_reduced": "La3Cu2S7",
"formula_anonymous": "A2B3C7",
"energy": -143.02928282,
"energy_per_atom": -5.959553450833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.98728282,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5189022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.525000Z",
"spacegroup": 173
},
{
"id": "mp-1197227",
"created_at": "2022-09-04T14:46:08.822435Z",
"structure_string": "Dy3 Ni19 B10\n1.0\n4.348508 6.552327 0.000000\n-4.348508 6.552327 0.000000\n0.000000 0.132218 5.754138\nDy Ni B\n3 19 10\ndirect\n0.000000 0.000000 0.000000 Dy\n0.625447 0.625447 0.614401 Dy\n0.374553 0.374553 0.385599 Dy\n0.000000 0.000000 0.500000 Ni\n0.622078 0.622078 0.127029 Ni\n0.377922 0.377922 0.872971 Ni\n0.162917 0.162917 0.296783 Ni\n0.837083 0.837083 0.703217 Ni\n0.182125 0.182125 0.728751 Ni\n0.817875 0.817875 0.271249 Ni\n0.482637 0.954858 0.302059 Ni\n0.954858 0.482637 0.302059 Ni\n0.517363 0.045142 0.697941 Ni\n0.045142 0.517363 0.697941 Ni\n0.122112 0.622789 0.073754 Ni\n0.622789 0.122112 0.073754 Ni\n0.877888 0.377211 0.926246 Ni\n0.377211 0.877888 0.926246 Ni\n0.770717 0.288919 0.301212 Ni\n0.288919 0.770717 0.301212 Ni\n0.229283 0.711081 0.698788 Ni\n0.711081 0.229283 0.698788 Ni\n0.383573 0.616427 0.000000 B\n0.616427 0.383573 0.000000 B\n0.650914 0.857171 0.974363 B\n0.857171 0.650914 0.974363 B\n0.349086 0.142829 0.025637 B\n0.142829 0.349086 0.025637 B\n0.935227 0.300616 0.569162 B\n0.300616 0.935227 0.569162 B\n0.064773 0.699384 0.430838 B\n0.699384 0.064773 0.430838 B\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Dy",
"Ni",
"B"
],
"chemical_system": "B-Dy-Ni",
"density": 8.663598635079648,
"density_atomic": 0.0975896752619794,
"volume": 327.90354014495927,
"volume_molar": 6.170878982672674,
"formula_full": "Dy3 Ni19 B10",
"formula_reduced": "Dy3Ni19B10",
"formula_anonymous": "A3B10C19",
"energy": -204.25832538,
"energy_per_atom": -6.383072668125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.25832538,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010582,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.711000Z",
"spacegroup": 12
},
{
"id": "mp-1206711",
"created_at": "2022-09-04T14:46:08.829268Z",
"structure_string": "Sm1 F2\n1.0\n0.000000 2.867696 2.867696\n2.867696 0.000000 2.867696\n2.867696 2.867696 0.000000\nSm F\n1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 F\n0.750000 0.750000 0.750000 F\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Sm",
"F"
],
"chemical_system": "F-Sm",
"density": 6.631336839213577,
"density_atomic": 0.06360509819068308,
"volume": 47.16603048086234,
"volume_molar": 9.468015821540117,
"formula_full": "Sm1 F2",
"formula_reduced": "SmF2",
"formula_anonymous": "AB2",
"energy": -19.36561892,
"energy_per_atom": -6.455206306666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.44161892,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8432568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.592000Z",
"spacegroup": 225
},
{
"id": "mp-510616",
"created_at": "2022-09-04T14:46:08.848268Z",
"structure_string": "Na2 V12 O22\n1.0\n2.936394 -5.085984 0.000000\n2.936394 5.085984 0.000000\n0.000000 0.000000 13.526970\nNa V O\n2 12 22\ndirect\n0.333333 0.666667 0.250000 Na\n0.666667 0.333333 0.750000 Na\n0.666667 0.333333 0.250000 V\n0.333333 0.666667 0.750000 V\n0.000000 0.000000 0.351438 V\n0.000000 0.000000 0.851438 V\n0.000000 0.000000 0.648562 V\n0.000000 0.000000 0.148562 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.825631 0.174369 0.925304 O\n0.174369 0.348738 0.425304 O\n0.333333 0.666667 0.916983 O\n0.666667 0.333333 0.416983 O\n0.666667 0.333333 0.083017 O\n0.333333 0.666667 0.583017 O\n0.852498 0.704995 0.250000 O\n0.147502 0.852498 0.750000 O\n0.704995 0.852498 0.750000 O\n0.295005 0.147502 0.250000 O\n0.852498 0.147502 0.250000 O\n0.651262 0.825631 0.425304 O\n0.174369 0.348738 0.074696 O\n0.825631 0.174369 0.574696 O\n0.348738 0.174369 0.574696 O\n0.651262 0.825631 0.074696 O\n0.174369 0.825631 0.074696 O\n0.825631 0.651262 0.925304 O\n0.174369 0.825631 0.425304 O\n0.825631 0.651262 0.574696 O\n0.348738 0.174369 0.925304 O\n0.147502 0.295005 0.750000 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 4.147956425739275,
"density_atomic": 0.08910101690813367,
"volume": 404.0357927353095,
"volume_molar": 6.758778933139498,
"formula_full": "Na2 V12 O22",
"formula_reduced": "NaV6O11",
"formula_anonymous": "AB6C11",
"energy": -308.84751783,
"energy_per_atom": -8.5790977175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.33351783,
"band_gap": 0.3664,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.999763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.138000Z",
"spacegroup": 194
},
{
"id": "mp-1018149",
"created_at": "2022-09-04T14:46:08.824088Z",
"structure_string": "Sc1 Cu2\n1.0\n-1.651317 1.651317 4.189396\n1.651317 -1.651317 4.189396\n1.651317 1.651317 -4.189396\nSc Cu\n1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.672247 0.672247 0.000000 Cu\n0.327753 0.327753 0.000000 Cu\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Sc",
"Cu"
],
"chemical_system": "Cu-Sc",
"density": 6.252104018810717,
"density_atomic": 0.06565214890916762,
"volume": 45.69538164166752,
"volume_molar": 9.17280067760139,
"formula_full": "Sc1 Cu2",
"formula_reduced": "ScCu2",
"formula_anonymous": "AB2",
"energy": -15.30944199,
"energy_per_atom": -5.10314733,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.30944199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.5e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.778000Z",
"spacegroup": 139
},
{
"id": "mp-573631",
"created_at": "2022-09-04T14:46:08.848372Z",
"structure_string": "Cs24 As56\n1.0\n10.467204 0.000000 0.000000\n0.000000 13.534924 0.000000\n0.000000 0.000000 22.633869\nCs As\n24 56\ndirect\n0.696468 0.972866 0.730873 Cs\n0.303532 0.472866 0.769127 Cs\n0.400274 0.226440 0.620954 Cs\n0.196468 0.527134 0.269127 Cs\n0.235128 0.950066 0.478429 Cs\n0.264872 0.450066 0.478429 Cs\n0.900274 0.226440 0.879046 Cs\n0.599726 0.726440 0.879046 Cs\n0.303532 0.027134 0.269127 Cs\n0.764872 0.450066 0.021571 Cs\n0.264872 0.049934 0.978429 Cs\n0.696468 0.527134 0.230873 Cs\n0.803532 0.472866 0.730873 Cs\n0.099726 0.773560 0.120954 Cs\n0.400274 0.273560 0.120954 Cs\n0.900274 0.273560 0.379046 Cs\n0.599726 0.773560 0.379046 Cs\n0.196468 0.972866 0.769127 Cs\n0.735128 0.950066 0.021571 Cs\n0.099726 0.726440 0.620954 Cs\n0.803532 0.027134 0.230873 Cs\n0.235128 0.549934 0.978429 Cs\n0.735128 0.549934 0.521571 Cs\n0.764872 0.049934 0.521571 Cs\n0.591682 0.089835 0.366248 As\n0.920737 0.821250 0.456456 As\n0.032346 0.836494 0.947618 As\n0.232396 0.705803 0.397269 As\n0.408318 0.910165 0.633752 As\n0.579263 0.178750 0.956456 As\n0.053661 0.378482 0.142625 As\n0.854218 0.203509 0.683626 As\n0.446339 0.878482 0.142625 As\n0.426897 0.779958 0.705010 As\n0.946339 0.878482 0.357375 As\n0.645782 0.796491 0.183626 As\n0.573103 0.279958 0.794990 As\n0.767605 0.205803 0.102731 As\n0.073103 0.220042 0.205010 As\n0.446339 0.621518 0.642625 As\n0.926897 0.720042 0.294990 As\n0.908318 0.910165 0.866248 As\n0.145782 0.796491 0.316374 As\n0.645782 0.703509 0.683626 As\n0.145782 0.703509 0.816374 As\n0.079263 0.178750 0.543544 As\n0.532346 0.836494 0.552382 As\n0.732395 0.705803 0.102731 As\n0.946339 0.621518 0.857375 As\n0.967654 0.336494 0.552382 As\n0.053661 0.121518 0.642625 As\n0.091682 0.410165 0.633752 As\n0.591682 0.410165 0.866248 As\n0.732395 0.794197 0.602731 As\n0.032346 0.663506 0.447618 As\n0.079263 0.321250 0.043544 As\n0.420737 0.821250 0.043544 As\n0.354218 0.203509 0.816374 As\n0.967654 0.163506 0.052382 As\n0.408318 0.589835 0.133752 As\n0.467654 0.163506 0.447618 As\n0.073103 0.279958 0.705010 As\n0.553661 0.378482 0.357375 As\n0.854218 0.296491 0.183626 As\n0.426897 0.720042 0.205010 As\n0.767605 0.294197 0.602731 As\n0.573103 0.220042 0.294990 As\n0.553661 0.121518 0.857375 As\n0.091682 0.089835 0.133752 As\n0.232396 0.794197 0.897269 As\n0.420737 0.678750 0.543544 As\n0.267605 0.294197 0.897269 As\n0.267605 0.205803 0.397269 As\n0.926897 0.779958 0.794990 As\n0.908318 0.589835 0.366248 As\n0.532346 0.663506 0.052382 As\n0.467654 0.336494 0.947618 As\n0.920737 0.678750 0.956456 As\n0.579263 0.321250 0.456456 As\n0.354218 0.296491 0.316374 As\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Cs",
"As"
],
"chemical_system": "As-Cs",
"density": 3.82449686788029,
"density_atomic": 0.024948513777706932,
"volume": 3206.603836717722,
"volume_molar": 24.13827458283772,
"formula_full": "Cs24 As56",
"formula_reduced": "Cs3As7",
"formula_anonymous": "A3B7",
"energy": -313.49125694,
"energy_per_atom": -3.91864071175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.49125694,
"band_gap": 1.5702999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.359000Z",
"spacegroup": 61
},
{
"id": "mp-669555",
"created_at": "2022-09-04T14:46:08.931109Z",
"structure_string": "K4 C4 N12 O24\n1.0\n-6.462888 6.462888 4.230752\n6.462888 -6.462888 4.230752\n6.462888 6.462888 -4.230752\nK C N O\n4 4 12 24\ndirect\n0.987498 0.774272 0.213226 K\n0.561046 0.774272 0.786774 K\n0.024272 0.311046 0.286774 K\n0.024272 0.737498 0.713226 K\n0.486642 0.766820 0.280179 C\n0.456463 0.236642 0.219821 C\n0.016820 0.236642 0.780179 C\n0.486642 0.206463 0.719821 C\n0.994905 0.280291 0.907691 N\n0.530291 0.744905 0.407691 N\n0.562712 0.385070 0.822358 N\n0.337215 0.744905 0.214615 N\n0.372600 0.280291 0.285385 N\n0.337215 0.122600 0.592309 N\n0.635070 0.312712 0.322358 N\n0.994905 0.087215 0.714615 N\n0.372600 0.087215 0.092309 N\n0.990353 0.312712 0.677642 N\n0.562712 0.740353 0.177642 N\n0.530291 0.122600 0.785385 N\n0.320864 0.229095 0.564372 O\n0.227380 0.950510 0.509501 O\n0.200510 0.191009 0.223130 O\n0.006492 0.070864 0.591768 O\n0.320864 0.756492 0.091768 O\n0.129416 0.459782 0.669633 O\n0.441009 0.950510 0.723130 O\n0.471255 0.368215 0.896959 O\n0.227380 0.717879 0.276870 O\n0.967879 0.977380 0.776870 O\n0.479095 0.414723 0.408232 O\n0.824296 0.221255 0.603041 O\n0.479095 0.070864 0.064372 O\n0.709782 0.879416 0.169633 O\n0.664723 0.756492 0.435628 O\n0.006492 0.414723 0.935628 O\n0.200510 0.977380 0.009501 O\n0.664723 0.229095 0.908232 O\n0.790149 0.459782 0.330367 O\n0.618215 0.221255 0.396959 O\n0.471255 0.574296 0.103041 O\n0.441009 0.717879 0.490499 O\n0.967879 0.191009 0.990499 O\n0.709782 0.540149 0.830367 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"C",
"N",
"O"
],
"chemical_system": "C-K-N-O",
"density": 1.7771674844294054,
"density_atomic": 0.06224749187143056,
"volume": 706.8557893204766,
"volume_molar": 9.67451150070185,
"formula_full": "K4 C4 N12 O24",
"formula_reduced": "KC(NO2)3",
"formula_anonymous": "ABC3D6",
"energy": -291.43983704,
"energy_per_atom": -6.623632659999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.95183704,
"band_gap": 1.7013,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003059,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.971000Z",
"spacegroup": 109
},
{
"id": "mp-979267",
"created_at": "2022-09-04T14:46:08.931178Z",
"structure_string": "Ta2 Fe1 Mo1\n1.0\n0.000000 3.151940 3.151940\n3.151940 0.000000 3.151940\n3.151940 3.151940 0.000000\nTa Fe Mo\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ta\n0.250000 0.250000 0.250000 Ta\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"Mo"
],
"chemical_system": "Fe-Mo-Ta",
"density": 13.620046055388409,
"density_atomic": 0.06386989034323712,
"volume": 62.62731904664278,
"volume_molar": 9.428763268007796,
"formula_full": "Ta2 Fe1 Mo1",
"formula_reduced": "Ta2FeMo",
"formula_anonymous": "ABC2",
"energy": -43.70871319,
"energy_per_atom": -10.9271782975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.70871319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.940000Z",
"spacegroup": 225
}
]
}