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=created_at&page=10136",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=10134",
"results": [
{
"id": "mp-1079091",
"created_at": "2022-09-04T14:46:56.624294Z",
"structure_string": "Pr4 Cu4\n1.0\n4.440266 0.000000 0.000000\n0.000000 6.142812 0.000000\n0.000000 0.000000 7.096502\nPr Cu\n4 4\ndirect\n0.250000 0.358722 0.672750 Pr\n0.250000 0.141278 0.172750 Pr\n0.750000 0.641278 0.327250 Pr\n0.750000 0.858722 0.827250 Pr\n0.250000 0.888889 0.536434 Cu\n0.250000 0.611111 0.036434 Cu\n0.750000 0.111111 0.463566 Cu\n0.750000 0.388889 0.963566 Cu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pr",
"Cu"
],
"chemical_system": "Cu-Pr",
"density": 7.015900409464725,
"density_atomic": 0.04133038450381215,
"volume": 193.5621963367438,
"volume_molar": 14.570734901932845,
"formula_full": "Pr4 Cu4",
"formula_reduced": "PrCu",
"formula_anonymous": "AB",
"energy": -36.7345366,
"energy_per_atom": -4.591817075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.7345366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001247,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.629000Z",
"spacegroup": 62
},
{
"id": "mp-1181584",
"created_at": "2022-09-04T14:46:56.625798Z",
"structure_string": "H16 C4 N16 O8\n1.0\n0.000000 9.303272 12.583410\n1.679348 0.000000 12.583410\n1.679348 9.303272 0.000000\nH C N O\n16 4 16 8\ndirect\n0.090750 0.031710 0.112002 H\n0.765538 0.112002 0.031710 H\n0.137998 0.484462 0.159250 H\n0.218290 0.159250 0.484462 H\n0.799440 0.314692 0.231705 H\n0.654164 0.231705 0.314692 H\n0.018295 0.595836 0.450560 H\n0.935308 0.450560 0.595836 H\n0.699502 0.567440 0.198640 H\n0.534419 0.198640 0.567440 H\n0.051360 0.715581 0.550498 H\n0.682560 0.550498 0.715581 H\n0.907714 0.484612 0.065808 H\n0.541866 0.065808 0.484612 H\n0.184192 0.708134 0.342286 H\n0.765388 0.342286 0.708134 H\n0.024084 0.241460 0.079121 C\n0.655335 0.079121 0.241460 C\n0.170879 0.594665 0.225916 C\n0.008540 0.225916 0.594665 C\n0.959544 0.200477 0.154596 N\n0.685383 0.154596 0.200477 N\n0.095404 0.564617 0.290456 N\n0.049523 0.290456 0.564617 N\n0.872634 0.439162 0.108366 N\n0.579838 0.108366 0.439162 N\n0.141634 0.670162 0.377366 N\n0.810838 0.377366 0.670162 N\n0.251528 0.060986 0.974327 N\n0.713160 0.974327 0.060986 N\n0.275673 0.536840 0.998472 N\n0.189014 0.998472 0.536840 N\n0.301039 0.116767 0.940594 N\n0.641600 0.940594 0.116767 N\n0.309406 0.608400 0.948961 N\n0.133233 0.948961 0.608400 N\n0.154067 0.327885 0.992859 O\n0.525189 0.992859 0.327885 O\n0.257141 0.724811 0.095933 O\n0.922115 0.095933 0.724811 O\n0.501654 0.950530 0.858864 O\n0.688953 0.858864 0.950530 O\n0.391136 0.561047 0.748346 O\n0.299470 0.748346 0.561047 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.758011794866293,
"density_atomic": 0.11190459338909622,
"volume": 393.19208146363076,
"volume_molar": 5.381495591571298,
"formula_full": "H16 C4 N16 O8",
"formula_reduced": "H4C(N2O)2",
"formula_anonymous": "AB2C4D4",
"energy": -285.0451078,
"energy_per_atom": -6.478297904545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.7731078,
"band_gap": 2.9871000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.962000Z",
"spacegroup": 43
},
{
"id": "mp-2995",
"created_at": "2022-09-04T14:46:56.640236Z",
"structure_string": "La4 Fe4 S10\n1.0\n1.982720 -8.281412 0.000000\n1.982720 8.281412 0.000000\n0.000000 0.000000 11.308032\nLa Fe S\n4 4 10\ndirect\n0.376858 0.623142 0.069607 La\n0.623142 0.376858 0.569607 La\n0.378866 0.621134 0.451200 La\n0.621134 0.378866 0.951200 La\n0.085438 0.914562 0.285907 Fe\n0.914562 0.085438 0.785907 Fe\n0.695546 0.304454 0.248276 Fe\n0.304454 0.695546 0.748276 Fe\n0.541718 0.458282 0.200861 S\n0.458282 0.541718 0.700861 S\n0.009675 0.990325 0.465910 S\n0.990325 0.009675 0.965910 S\n0.845421 0.154579 0.256998 S\n0.154579 0.845421 0.756998 S\n0.198926 0.801074 0.105145 S\n0.801074 0.198926 0.605145 S\n0.800224 0.199776 0.906096 S\n0.199776 0.800224 0.406096 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Fe",
"S"
],
"chemical_system": "Fe-La-S",
"density": 4.917241240041436,
"density_atomic": 0.048471861872824484,
"volume": 371.3494655358311,
"volume_molar": 12.42399307004191,
"formula_full": "La4 Fe4 S10",
"formula_reduced": "La2Fe2S5",
"formula_anonymous": "A2B2C5",
"energy": -123.61906858,
"energy_per_atom": -6.867726032222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.58906858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9978621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.674000Z",
"spacegroup": 36
},
{
"id": "mp-1003639",
"created_at": "2022-09-04T14:46:56.642949Z",
"structure_string": "Ca12 Mn16 O32\n1.0\n6.095209 0.000000 0.000000\n0.000000 11.275716 0.000000\n0.000000 0.196352 11.725269\nCa Mn O\n12 16 32\ndirect\n0.000510 0.017506 0.237378 Ca\n0.989203 0.508945 0.238689 Ca\n0.999490 0.017506 0.737378 Ca\n0.010797 0.508945 0.738689 Ca\n0.490096 0.005534 0.237378 Ca\n0.504434 0.520947 0.238040 Ca\n0.509904 0.005534 0.737378 Ca\n0.495566 0.520947 0.738040 Ca\n0.256079 0.240902 0.517959 Ca\n0.237564 0.738431 0.016285 Ca\n0.762436 0.738431 0.516285 Ca\n0.743921 0.240902 0.017959 Ca\n0.990079 0.766833 0.268929 Mn\n0.984513 0.268951 0.292688 Mn\n0.009921 0.766833 0.768929 Mn\n0.015487 0.268951 0.792688 Mn\n0.480860 0.767789 0.294752 Mn\n0.486350 0.267592 0.268527 Mn\n0.519140 0.767789 0.794752 Mn\n0.513650 0.267592 0.768527 Mn\n0.758620 0.962348 0.002661 Mn\n0.753694 0.515140 0.975708 Mn\n0.740763 0.029489 0.471044 Mn\n0.740865 0.447795 0.513060 Mn\n0.259237 0.029489 0.971044 Mn\n0.259135 0.447795 0.013060 Mn\n0.241380 0.962348 0.502661 Mn\n0.246306 0.515140 0.475708 Mn\n0.224959 0.640917 0.309956 O\n0.255865 0.155646 0.313401 O\n0.240846 0.657442 0.817942 O\n0.279123 0.144946 0.816221 O\n0.759154 0.657442 0.317942 O\n0.720877 0.144946 0.316221 O\n0.775041 0.640917 0.809956 O\n0.744135 0.155646 0.813401 O\n0.997412 0.582023 0.060093 O\n0.976690 0.081024 0.053899 O\n0.002588 0.582023 0.560093 O\n0.023310 0.081024 0.553899 O\n0.502418 0.584578 0.053198 O\n0.536377 0.076841 0.061195 O\n0.497582 0.584578 0.553198 O\n0.463623 0.076841 0.561195 O\n0.762349 0.868980 0.196171 O\n0.730026 0.354867 0.194685 O\n0.771202 0.854835 0.691485 O\n0.736517 0.368072 0.686761 O\n0.228798 0.854835 0.191485 O\n0.263483 0.368072 0.186761 O\n0.237651 0.868980 0.696171 O\n0.269974 0.354867 0.694685 O\n0.999694 0.889985 0.415529 O\n0.020839 0.394090 0.421103 O\n0.000306 0.889985 0.915529 O\n0.979161 0.394090 0.921103 O\n0.494353 0.891462 0.422930 O\n0.467074 0.395717 0.412435 O\n0.505647 0.891462 0.922930 O\n0.532926 0.395717 0.912435 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.8572884500407056,
"density_atomic": 0.0744553148869775,
"volume": 805.8524779739292,
"volume_molar": 8.088261756923004,
"formula_full": "Ca12 Mn16 O32",
"formula_reduced": "Ca3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -473.45581564,
"energy_per_atom": -7.890930260666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.78381564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.9959045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.952000Z",
"spacegroup": 7
},
{
"id": "mp-25333",
"created_at": "2022-09-04T14:46:56.643716Z",
"structure_string": "Bi4 O8\n1.0\n-2.200503 3.247958 6.482392\n2.200503 -3.247958 6.482392\n2.200503 3.247958 -6.482392\nBi O\n4 8\ndirect\n0.661250 0.376435 0.284815 Bi\n0.908379 0.123565 0.784815 Bi\n0.091621 0.876435 0.215185 Bi\n0.338750 0.623565 0.715185 Bi\n0.650872 0.223815 0.427057 O\n0.947921 0.576720 0.371201 O\n0.205519 0.076720 0.128799 O\n0.203241 0.276185 0.927057 O\n0.349128 0.776185 0.572943 O\n0.052079 0.423280 0.628799 O\n0.794481 0.923280 0.871201 O\n0.796759 0.723815 0.072943 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Bi",
"O"
],
"chemical_system": "Bi-O",
"density": 8.636961748133245,
"density_atomic": 0.06475206084670626,
"volume": 185.32228693707134,
"volume_molar": 9.300307482501275,
"formula_full": "Bi4 O8",
"formula_reduced": "BiO2",
"formula_anonymous": "AB2",
"energy": -68.11860065,
"energy_per_atom": -5.676550054166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.62260065000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.491000Z",
"spacegroup": 72
},
{
"id": "mp-1111038",
"created_at": "2022-09-04T14:46:56.645594Z",
"structure_string": "Rb2 Ga1 Au1 Cl6\n1.0\n0.000000 5.147348 5.147348\n5.147348 0.000000 5.147348\n5.147348 5.147348 0.000000\nRb Ga Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.763912 0.236088 0.236088 Cl\n0.236088 0.236088 0.763912 Cl\n0.236088 0.763912 0.763912 Cl\n0.236088 0.763912 0.236088 Cl\n0.763912 0.236088 0.763912 Cl\n0.763912 0.763912 0.236088 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Ga",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-Ga-Rb",
"density": 3.9592332870072506,
"density_atomic": 0.036662275089222617,
"volume": 272.75994126561005,
"volume_molar": 16.425987599908364,
"formula_full": "Rb2 Ga1 Au1 Cl6",
"formula_reduced": "Rb2GaAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -34.97382769,
"energy_per_atom": -3.497382769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.28982769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.098000Z",
"spacegroup": 225
},
{
"id": "mp-21573",
"created_at": "2022-09-04T14:46:56.648427Z",
"structure_string": "Ni21 Sn2 B6\n1.0\n0.000000 5.288934 5.288934\n5.288934 0.000000 5.288934\n5.288934 5.288934 0.000000\nNi Sn B\n21 2 6\ndirect\n0.663815 0.000000 0.000000 Ni\n0.156163 0.614612 0.614612 Ni\n0.614612 0.614612 0.614612 Ni\n0.614612 0.614612 0.156163 Ni\n0.385388 0.843837 0.385388 Ni\n0.663815 0.336185 0.000000 Ni\n0.000000 0.336185 0.663815 Ni\n0.000000 0.000000 0.336185 Ni\n0.336185 0.000000 0.000000 Ni\n0.000000 0.000000 0.663815 Ni\n0.000000 0.336185 0.000000 Ni\n0.663815 0.000000 0.336185 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.663815 0.000000 Ni\n0.336185 0.000000 0.663815 Ni\n0.000000 0.663815 0.336185 Ni\n0.336185 0.663815 0.000000 Ni\n0.843837 0.385388 0.385388 Ni\n0.385388 0.385388 0.843837 Ni\n0.614612 0.156163 0.614612 Ni\n0.385388 0.385388 0.385388 Ni\n0.750000 0.750000 0.750000 Sn\n0.250000 0.250000 0.250000 Sn\n0.727806 0.727806 0.272194 B\n0.727806 0.272194 0.727806 B\n0.272194 0.727806 0.272194 B\n0.727806 0.272194 0.272194 B\n0.272194 0.727806 0.727806 B\n0.272194 0.272194 0.727806 B\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ni",
"Sn",
"B"
],
"chemical_system": "B-Ni-Sn",
"density": 8.61350404552613,
"density_atomic": 0.09800845873606023,
"volume": 295.8928277619168,
"volume_molar": 6.144511236747237,
"formula_full": "Ni21 Sn2 B6",
"formula_reduced": "Ni21(SnB3)2",
"formula_anonymous": "A2B6C21",
"energy": -177.63003232,
"energy_per_atom": -6.125173528275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.63003232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.043799,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.505000Z",
"spacegroup": 225
},
{
"id": "mp-866146",
"created_at": "2022-09-04T14:46:56.651100Z",
"structure_string": "Li1 Sm2 Ir1\n1.0\n0.000000 3.555364 3.555364\n3.555364 0.000000 3.555364\n3.555364 3.555364 0.000000\nLi Sm Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Sm",
"Ir"
],
"chemical_system": "Ir-Li-Sm",
"density": 9.234872705355222,
"density_atomic": 0.04450182112559469,
"volume": 89.88396202283613,
"volume_molar": 13.532346784200339,
"formula_full": "Li1 Sm2 Ir1",
"formula_reduced": "LiSm2Ir",
"formula_anonymous": "ABC2",
"energy": -22.06285963,
"energy_per_atom": -5.5157149075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.06285963,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.208000Z",
"spacegroup": 225
},
{
"id": "mp-1206346",
"created_at": "2022-09-04T14:46:56.652586Z",
"structure_string": "Mg1 Pt7\n1.0\n0.000000 3.972871 3.972871\n3.972871 0.000000 3.972871\n3.972871 3.972871 0.000000\nMg Pt\n1 7\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mg",
"Pt"
],
"chemical_system": "Mg-Pt",
"density": 18.402934421651512,
"density_atomic": 0.06378911845590035,
"volume": 125.41323965043787,
"volume_molar": 9.440702279281876,
"formula_full": "Mg1 Pt7",
"formula_reduced": "MgPt7",
"formula_anonymous": "AB7",
"energy": -46.47513668,
"energy_per_atom": -5.809392085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.47513668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0516269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.357000Z",
"spacegroup": 225
},
{
"id": "mp-1302407",
"created_at": "2022-09-04T14:46:56.655158Z",
"structure_string": "Sr1 La2 Mn3 O9\n1.0\n-2.773738 -4.804261 -0.000023\n-2.773735 4.804259 0.000005\n-0.000022 -0.000020 -6.771939\nSr La Mn O\n1 2 3 9\ndirect\n0.999998 0.000001 0.000255 Sr\n0.666668 0.333337 0.331037 La\n0.333332 0.666664 0.666015 La\n0.000001 0.000000 0.498555 Mn\n0.333333 0.666664 0.165076 Mn\n0.666667 0.333338 0.833931 Mn\n0.495050 0.504949 0.007105 O\n0.009897 0.504950 0.007107 O\n0.495053 0.990103 0.007108 O\n0.831566 0.663131 0.658017 O\n0.173711 0.347422 0.336587 O\n0.831566 0.168432 0.658015 O\n0.173710 0.826290 0.336588 O\n0.336867 0.168430 0.658015 O\n0.652579 0.826290 0.336589 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Sr",
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 6.203383987272864,
"density_atomic": 0.08311061991256426,
"volume": 180.48235009894773,
"volume_molar": 7.245934113276422,
"formula_full": "Sr1 La2 Mn3 O9",
"formula_reduced": "SrLa2Mn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -125.58295397,
"energy_per_atom": -8.372196931333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.39595397,
"band_gap": 0.0379999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.001023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.932000Z",
"spacegroup": 156
},
{
"id": "mp-1190042",
"created_at": "2022-09-04T14:46:56.655360Z",
"structure_string": "U6 S10\n1.0\n-5.275354 5.275354 2.840283\n5.275354 -5.275354 2.840283\n5.275354 5.275354 -2.840283\nU S\n6 10\ndirect\n0.657805 0.157805 0.815609 U\n0.342195 0.842195 0.184391 U\n0.842195 0.657805 0.500000 U\n0.157805 0.342195 0.500000 U\n0.750000 0.750000 0.000000 U\n0.250000 0.250000 0.000000 U\n0.216331 0.080992 0.297324 S\n0.783669 0.919008 0.702676 S\n0.283669 0.580992 0.864661 S\n0.716331 0.419008 0.135339 S\n0.080992 0.783669 0.864661 S\n0.919008 0.216331 0.135339 S\n0.580992 0.716331 0.297324 S\n0.419008 0.283669 0.702676 S\n0.250000 0.750000 0.500000 S\n0.750000 0.250000 0.500000 S\n",
"nsites": 16,
"nelements": 2,
"elements": [
"U",
"S"
],
"chemical_system": "S-U",
"density": 9.184811467869478,
"density_atomic": 0.050605201769365046,
"volume": 316.173030450912,
"volume_molar": 11.90024058681974,
"formula_full": "U6 S10",
"formula_reduced": "U3S5",
"formula_anonymous": "A3B5",
"energy": -134.67021943,
"energy_per_atom": -8.416888714375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.64021943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0775517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.336000Z",
"spacegroup": 140
},
{
"id": "mp-1200758",
"created_at": "2022-09-04T14:46:56.661283Z",
"structure_string": "Ba12 V8 Se16 O64\n1.0\n15.689522 0.000000 0.000000\n0.000000 9.138662 0.000000\n0.000000 8.650937 11.747832\nBa V Se O\n12 8 16 64\ndirect\n0.675383 0.666775 0.583815 Ba\n0.824617 0.666775 0.083815 Ba\n0.324617 0.333225 0.416185 Ba\n0.175383 0.333225 0.916185 Ba\n0.692373 0.114980 0.145011 Ba\n0.807627 0.114980 0.645011 Ba\n0.307627 0.885020 0.854989 Ba\n0.192373 0.885020 0.354989 Ba\n0.910104 0.008943 0.392789 Ba\n0.589896 0.008943 0.892789 Ba\n0.089896 0.991057 0.607211 Ba\n0.410104 0.991057 0.107211 Ba\n0.790960 0.618904 0.382686 V\n0.709040 0.618904 0.882686 V\n0.209040 0.381096 0.617314 V\n0.290960 0.381096 0.117314 V\n0.507655 0.037840 0.344459 V\n0.992345 0.037840 0.844459 V\n0.492345 0.962160 0.655541 V\n0.007655 0.962160 0.155541 V\n0.620141 0.669696 0.220493 Se\n0.879859 0.669696 0.720493 Se\n0.379859 0.330304 0.779507 Se\n0.120141 0.330304 0.279507 Se\n0.954583 0.466980 0.391130 Se\n0.545417 0.466980 0.891130 Se\n0.045417 0.533020 0.608870 Se\n0.454583 0.533020 0.108870 Se\n0.438097 0.679918 0.444586 Se\n0.061903 0.679918 0.944586 Se\n0.561903 0.320082 0.555414 Se\n0.938097 0.320082 0.055414 Se\n0.694155 0.200768 0.367244 Se\n0.805845 0.200768 0.867244 Se\n0.305845 0.799232 0.632756 Se\n0.194155 0.799232 0.132756 Se\n0.725564 0.722656 0.245931 O\n0.774436 0.722656 0.745931 O\n0.274436 0.277344 0.754069 O\n0.225564 0.277344 0.254069 O\n0.578623 0.883004 0.147635 O\n0.921377 0.883004 0.647635 O\n0.421377 0.116996 0.852365 O\n0.078623 0.116996 0.352365 O\n0.646685 0.652203 0.115381 O\n0.853315 0.652203 0.615381 O\n0.353315 0.347797 0.884619 O\n0.146685 0.347797 0.384619 O\n0.895610 0.503300 0.479674 O\n0.604390 0.503300 0.979674 O\n0.104390 0.496700 0.520326 O\n0.395610 0.496700 0.020326 O\n0.861971 0.541287 0.303487 O\n0.638029 0.541287 0.803487 O\n0.138029 0.458713 0.696513 O\n0.361971 0.458713 0.196513 O\n0.947490 0.239211 0.464020 O\n0.552510 0.239211 0.964020 O\n0.052510 0.760789 0.535980 O\n0.447490 0.760789 0.035980 O\n0.789809 0.807967 0.378375 O\n0.710191 0.807967 0.878375 O\n0.210191 0.192033 0.621625 O\n0.289809 0.192033 0.121625 O\n0.723987 0.465684 0.485385 O\n0.776013 0.465684 0.985385 O\n0.276013 0.534316 0.514615 O\n0.223987 0.534316 0.014615 O\n0.395933 0.902883 0.372075 O\n0.104067 0.902883 0.872075 O\n0.604067 0.097117 0.627925 O\n0.895933 0.097117 0.127925 O\n0.541682 0.770835 0.425591 O\n0.958318 0.770835 0.925591 O\n0.458318 0.229165 0.574409 O\n0.041682 0.229165 0.074409 O\n0.431625 0.637197 0.347079 O\n0.068375 0.637197 0.847079 O\n0.568375 0.362803 0.652921 O\n0.931625 0.362803 0.152921 O\n0.630171 0.036334 0.367776 O\n0.869829 0.036334 0.867776 O\n0.369829 0.963666 0.632224 O\n0.130171 0.963666 0.132224 O\n0.754888 0.054475 0.484352 O\n0.745112 0.054475 0.984352 O\n0.245112 0.945525 0.515648 O\n0.254888 0.945525 0.015648 O\n0.760236 0.258839 0.257874 O\n0.739764 0.258839 0.757874 O\n0.239764 0.741161 0.742126 O\n0.260236 0.741161 0.242126 O\n0.507321 0.153979 0.202158 O\n0.992679 0.153979 0.702158 O\n0.492679 0.846021 0.797842 O\n0.007321 0.846021 0.297842 O\n0.474083 0.171663 0.379717 O\n0.025917 0.171663 0.879717 O\n0.525917 0.828337 0.620283 O\n0.974083 0.828337 0.120283 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Ba",
"V",
"Se",
"O"
],
"chemical_system": "Ba-O-Se-V",
"density": 4.2812109925266,
"density_atomic": 0.05936766190643569,
"volume": 1684.4187018448101,
"volume_molar": 10.143806521285919,
"formula_full": "Ba12 V8 Se16 O64",
"formula_reduced": "Ba3V2(SeO4)4",
"formula_anonymous": "A2B3C4D16",
"energy": -687.51800826,
"energy_per_atom": -6.8751800826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -629.95000826,
"band_gap": 2.6965000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.413000Z",
"spacegroup": 14
}
]
}