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_magnetic&page=11",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=9",
"results": [
{
"id": "mp-1028082",
"created_at": "2022-09-04T14:43:34.276397Z",
"structure_string": "Ba1 Mg14 Mn1\n1.0\n6.591521 -0.000000 0.000000\n-3.295760 5.708424 0.000000\n0.000000 0.000000 10.498250\nBa Mg Mn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ba\n0.156301 0.828150 0.125000 Mg\n0.182289 0.841144 0.625000 Mg\n0.671850 0.343699 0.125000 Mg\n0.658856 0.317711 0.625000 Mg\n0.671850 0.828150 0.125000 Mg\n0.658856 0.841144 0.625000 Mg\n0.333223 0.166777 0.349197 Mg\n0.333223 0.166777 0.900803 Mg\n0.333223 0.666447 0.349197 Mg\n0.333223 0.666447 0.900803 Mg\n0.833553 0.166777 0.349197 Mg\n0.833553 0.166777 0.900803 Mg\n0.833333 0.666667 0.384200 Mg\n0.833333 0.666667 0.865800 Mg\n0.166667 0.333333 0.125000 Mn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Mn"
],
"chemical_system": "Ba-Mg-Mn",
"density": 2.238610397012156,
"density_atomic": 0.040504307234136706,
"volume": 395.01971747131444,
"volume_molar": 14.867902134923044,
"formula_full": "Ba1 Mg14 Mn1",
"formula_reduced": "BaMg14Mn",
"formula_anonymous": "ABC14",
"energy": -31.31674024,
"energy_per_atom": -1.957296265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.31674024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4031615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.722000Z",
"spacegroup": 187
},
{
"id": "mp-1352913",
"created_at": "2022-09-04T14:43:35.687671Z",
"structure_string": "Ni6 As8 O32\n1.0\n5.033043 0.000000 0.000000\n0.000000 9.386642 0.000000\n0.000000 6.137275 14.163600\nNi As O\n6 8 32\ndirect\n0.501358 0.187811 0.624645 Ni\n0.498642 0.812189 0.375355 Ni\n0.001358 0.812189 0.875355 Ni\n0.998642 0.187811 0.124645 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.019942 0.048468 0.348474 As\n0.491858 0.435368 0.402370 As\n0.991858 0.564632 0.097630 As\n0.008142 0.435368 0.902370 As\n0.980058 0.951532 0.651526 As\n0.508142 0.564632 0.597630 As\n0.480058 0.048468 0.848474 As\n0.519942 0.951532 0.151526 As\n0.442705 0.798440 0.254357 O\n0.907794 0.738208 0.010376 O\n0.426011 0.433883 0.293426 O\n0.373122 0.118422 0.149061 O\n0.573989 0.566117 0.706574 O\n0.057295 0.798440 0.754357 O\n0.926011 0.566117 0.206574 O\n0.678350 0.495736 0.898759 O\n0.571201 0.099740 0.941637 O\n0.557295 0.201560 0.745643 O\n0.126878 0.118422 0.649061 O\n0.321650 0.504264 0.101241 O\n0.301094 0.577752 0.422100 O\n0.428799 0.900260 0.058363 O\n0.641295 0.986683 0.645683 O\n0.141295 0.013317 0.854317 O\n0.801093 0.422248 0.077900 O\n0.073989 0.433883 0.793426 O\n0.071201 0.900260 0.558363 O\n0.178350 0.504264 0.601241 O\n0.858705 0.986683 0.145683 O\n0.358705 0.013317 0.354317 O\n0.092206 0.261792 0.989624 O\n0.407794 0.261792 0.489624 O\n0.698906 0.422248 0.577900 O\n0.942705 0.201560 0.245643 O\n0.626878 0.881578 0.850939 O\n0.928799 0.099740 0.441637 O\n0.592206 0.738208 0.510376 O\n0.821650 0.495736 0.398759 O\n0.198906 0.577752 0.922100 O\n0.873122 0.881578 0.350939 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Ni",
"As",
"O"
],
"chemical_system": "As-Ni-O",
"density": 3.6318794945472375,
"density_atomic": 0.06874534300086349,
"volume": 669.1362351544628,
"volume_molar": 8.760070860253556,
"formula_full": "Ni6 As8 O32",
"formula_reduced": "Ni3(AsO4)4",
"formula_anonymous": "A3B4C16",
"energy": -278.40783659,
"energy_per_atom": -6.052344273695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.17783659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.346000Z",
"spacegroup": 14
},
{
"id": "mp-727242",
"created_at": "2022-09-04T14:43:35.236483Z",
"structure_string": "Na4 C4 O12\n1.0\n9.456586 0.000000 0.000000\n0.000000 3.663790 0.000000\n0.000000 3.041250 7.786506\nNa C O\n4 4 12\ndirect\n0.503489 0.572160 0.213634 Na\n0.003489 0.427840 0.286366 Na\n0.496511 0.427840 0.786366 Na\n0.996511 0.572160 0.713634 Na\n0.735131 0.783470 0.427863 C\n0.235131 0.216530 0.072137 C\n0.264869 0.216530 0.572137 C\n0.764869 0.783470 0.927863 C\n0.869596 0.811617 0.427611 O\n0.369596 0.188383 0.072389 O\n0.130404 0.188383 0.572389 O\n0.630404 0.811617 0.927611 O\n0.657117 0.996705 0.301933 O\n0.157117 0.003295 0.198067 O\n0.342883 0.003295 0.698067 O\n0.842883 0.996705 0.801933 O\n0.667324 0.531440 0.552802 O\n0.167324 0.468560 0.947198 O\n0.332676 0.468560 0.447198 O\n0.832676 0.531440 0.052802 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"C",
"O"
],
"chemical_system": "C-Na-O",
"density": 2.0434906087238764,
"density_atomic": 0.07413485179027694,
"volume": 269.7786468445206,
"volume_molar": 8.123224926700164,
"formula_full": "Na4 C4 O12",
"formula_reduced": "NaCO3",
"formula_anonymous": "ABC3",
"energy": -137.11370254,
"energy_per_atom": -6.855685126999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.86970254,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.004205,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.196000Z",
"spacegroup": 14
},
{
"id": "mp-756456",
"created_at": "2022-09-04T14:43:34.280054Z",
"structure_string": "Li4 Cr6 Fe2 O16\n1.0\n5.171775 -0.055659 -0.012683\n0.771438 7.635579 0.022139\n2.555263 0.825664 7.115278\nLi Cr Fe O\n4 6 2 16\ndirect\n0.001474 0.001724 0.994809 Li\n0.996182 0.505470 0.500146 Li\n0.003982 0.243749 0.250123 Li\n0.997547 0.748063 0.756140 Li\n0.484686 0.814628 0.076791 Cr\n0.515139 0.435585 0.186799 Cr\n0.484704 0.314399 0.563023 Cr\n0.516599 0.186108 0.935103 Cr\n0.483852 0.563960 0.814491 Cr\n0.515267 0.935737 0.672510 Cr\n0.488067 0.060535 0.313996 Fe\n0.511590 0.689336 0.436810 Fe\n0.279288 0.035090 0.151843 O\n0.306435 0.395401 0.028203 O\n0.302350 0.642798 0.287323 O\n0.282633 0.276765 0.395788 O\n0.295127 0.895582 0.518929 O\n0.278199 0.536803 0.643845 O\n0.312331 0.144781 0.773033 O\n0.721107 0.213093 0.106293 O\n0.287784 0.785831 0.894150 O\n0.717134 0.473690 0.354179 O\n0.699001 0.107465 0.462429 O\n0.704391 0.854303 0.231339 O\n0.693447 0.354405 0.721736 O\n0.721459 0.715227 0.598145 O\n0.712402 0.964418 0.855315 O\n0.687824 0.605059 0.976708 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.174100511105059,
"density_atomic": 0.09949331209033715,
"volume": 281.4259512697374,
"volume_molar": 6.0528096145116415,
"formula_full": "Li4 Cr6 Fe2 O16",
"formula_reduced": "Li2Cr3FeO8",
"formula_anonymous": "AB2C3D8",
"energy": -218.00888408,
"energy_per_atom": -7.7860315742857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.51088408,
"band_gap": 0.0135,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9992151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.722000Z",
"spacegroup": 2
},
{
"id": "mp-863383",
"created_at": "2022-09-04T14:43:35.614295Z",
"structure_string": "Li4 Ni8 O4 F12\n1.0\n0.000000 -4.231169 -4.231217\n0.000001 4.305662 -4.305701\n8.607900 0.000001 -0.000002\nLi Ni O F\n4 8 4 12\ndirect\n0.750000 0.027280 0.106271 Li\n0.750000 0.527280 0.393729 Li\n0.250000 0.472720 0.606271 Li\n0.250000 0.972720 0.893729 Li\n0.500000 0.499999 0.000001 Ni\n0.999999 0.500000 0.999999 Ni\n0.250001 0.246011 0.261758 Ni\n0.250001 0.746011 0.238240 Ni\n0.999999 0.000001 0.500001 Ni\n0.499999 0.999999 0.500000 Ni\n0.749999 0.753989 0.738242 Ni\n0.750000 0.253989 0.761759 Ni\n0.749997 0.292024 0.985694 O\n0.749997 0.792024 0.514306 O\n0.250003 0.207976 0.485693 O\n0.250003 0.707976 0.014306 O\n0.750004 0.750116 0.980088 F\n0.011667 0.995049 0.248785 F\n0.488330 0.995048 0.248786 F\n0.488330 0.495048 0.251214 F\n0.011667 0.495049 0.251215 F\n0.750003 0.250116 0.519911 F\n0.249997 0.749884 0.480088 F\n0.511671 0.504952 0.748786 F\n0.988333 0.504951 0.748785 F\n0.511670 0.004952 0.751214 F\n0.988333 0.004951 0.751215 F\n0.249997 0.249884 0.019912 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.17881893338398,
"density_atomic": 0.08927422445819157,
"volume": 313.64036114492166,
"volume_molar": 6.7456657243998315,
"formula_full": "Li4 Ni8 O4 F12",
"formula_reduced": "LiNi2OF3",
"formula_anonymous": "ABC2D3",
"energy": -157.15295734,
"energy_per_atom": -5.6126056192857146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.53295734,
"band_gap": 2.5745000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9993567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.284000Z",
"spacegroup": 62
},
{
"id": "mp-16933",
"created_at": "2022-09-04T14:43:35.074384Z",
"structure_string": "Li2 Fe2 W4 O16\n1.0\n5.777082 4.716201 0.000000\n-5.777082 4.716201 0.000000\n0.000000 0.100617 5.016930\nLi Fe W O\n2 2 4 16\ndirect\n0.841765 0.158235 0.250000 Li\n0.158235 0.841765 0.750000 Li\n0.670825 0.329175 0.750000 Fe\n0.329175 0.670825 0.250000 Fe\n0.839434 0.663078 0.244101 W\n0.336922 0.160566 0.255899 W\n0.160566 0.336922 0.755899 W\n0.663078 0.839434 0.744101 W\n0.696775 0.577490 0.922695 O\n0.422510 0.303225 0.577305 O\n0.303225 0.422510 0.077305 O\n0.577490 0.696775 0.422695 O\n0.799478 0.437534 0.413484 O\n0.562466 0.200522 0.086516 O\n0.200522 0.562466 0.586516 O\n0.437534 0.799478 0.913484 O\n0.903507 0.806120 0.556122 O\n0.193880 0.096493 0.943878 O\n0.096493 0.193880 0.443878 O\n0.806120 0.903507 0.056122 O\n0.071768 0.683567 0.108874 O\n0.316433 0.928232 0.391126 O\n0.928232 0.316433 0.891126 O\n0.683567 0.071768 0.608874 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"W",
"O"
],
"chemical_system": "Fe-Li-O-W",
"density": 6.784271555267516,
"density_atomic": 0.08778945776144306,
"volume": 273.38134454841963,
"volume_molar": 6.859753908452674,
"formula_full": "Li2 Fe2 W4 O16",
"formula_reduced": "LiFe(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -199.24807078,
"energy_per_atom": -8.302002949166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.99207078,
"band_gap": 2.2249,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9866936,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.508000Z",
"spacegroup": 15
},
{
"id": "mp-21144",
"created_at": "2022-09-04T14:43:35.122659Z",
"structure_string": "Tb4 Co4 Ge4\n1.0\n4.261303 0.000000 0.000000\n0.000000 6.952696 0.000000\n0.000000 0.000000 7.166386\nTb Co Ge\n4 4 4\ndirect\n0.250000 0.486958 0.695960 Tb\n0.750000 0.513042 0.304040 Tb\n0.250000 0.986958 0.804040 Tb\n0.750000 0.013042 0.195960 Tb\n0.750000 0.346145 0.931257 Co\n0.250000 0.153855 0.431257 Co\n0.750000 0.846145 0.568743 Co\n0.250000 0.653855 0.068743 Co\n0.250000 0.799935 0.399196 Ge\n0.750000 0.700065 0.899196 Ge\n0.250000 0.299935 0.100804 Ge\n0.750000 0.200065 0.600804 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tb",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Tb",
"density": 9.087767281022204,
"density_atomic": 0.0565178188200746,
"volume": 212.32241884992405,
"volume_molar": 10.655295773482665,
"formula_full": "Tb4 Co4 Ge4",
"formula_reduced": "TbCoGe",
"formula_anonymous": "ABC",
"energy": -73.27845214,
"energy_per_atom": -6.106537678333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.27845214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2665877,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.226000Z",
"spacegroup": 62
},
{
"id": "mp-1520926",
"created_at": "2022-09-04T14:43:35.706110Z",
"structure_string": "Ba1 Eu1 Zr4 O12\n1.0\n0.000000 4.146029 4.138451\n0.000000 -4.146029 4.138451\n8.267174 0.000000 0.000000\nBa Eu Zr O\n1 1 4 12\ndirect\n0.506412 0.506412 -0.000000 Ba\n0.991074 0.991074 0.500000 Eu\n0.498174 0.001990 0.747474 Zr\n0.498174 0.001990 0.252526 Zr\n0.001990 0.498174 0.252526 Zr\n0.001990 0.498174 0.747474 Zr\n0.730808 0.269261 0.746513 O\n0.269261 0.730808 0.746513 O\n0.269261 0.730808 0.253487 O\n0.730808 0.269261 0.253487 O\n0.776603 0.776603 0.763608 O\n0.213166 0.213166 0.711071 O\n0.213166 0.213166 0.288928 O\n0.776603 0.776603 0.236392 O\n0.477903 0.022057 -0.000000 O\n0.543821 0.980027 0.500000 O\n0.022057 0.477903 -0.000000 O\n0.980027 0.543821 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Eu",
"Zr",
"O"
],
"chemical_system": "Ba-Eu-O-Zr",
"density": 4.952842573738811,
"density_atomic": 0.06344761157459666,
"volume": 283.6986224270559,
"volume_molar": 9.491516875965685,
"formula_full": "Ba1 Eu1 Zr4 O12",
"formula_reduced": "BaEuZr4O12",
"formula_anonymous": "ABC4D12",
"energy": -162.09702101,
"energy_per_atom": -9.00539005611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.85302101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.980000Z",
"spacegroup": 38
},
{
"id": "mp-977058",
"created_at": "2022-09-04T14:43:35.713108Z",
"structure_string": "Np1 B1 O3\n1.0\n3.575258 0.000000 0.000000\n0.000000 3.575258 0.000000\n0.000000 0.000000 3.575258\nNp B O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Np\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Np",
"B",
"O"
],
"chemical_system": "B-Np-O",
"density": 10.748271127965891,
"density_atomic": 0.10940768860742506,
"volume": 45.70062729266607,
"volume_molar": 5.504312207534656,
"formula_full": "Np1 B1 O3",
"formula_reduced": "NpBO3",
"formula_anonymous": "ABC3",
"energy": -45.78269433,
"energy_per_atom": -9.156538866,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.72169433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9201056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.135000Z",
"spacegroup": 221
},
{
"id": "mp-766698",
"created_at": "2022-09-04T14:43:34.251114Z",
"structure_string": "Li12 Cr4 P4 C4 O28\n1.0\n6.474419 0.000000 0.000000\n0.000000 8.566879 0.000000\n0.000000 0.901671 9.937303\nLi Cr P C O\n12 4 4 4 28\ndirect\n0.751464 0.891782 0.364618 Li\n0.748536 0.891782 0.864618 Li\n0.519386 0.710699 0.632467 Li\n0.980614 0.710699 0.132467 Li\n0.247419 0.645669 0.361947 Li\n0.252581 0.645669 0.861947 Li\n0.752581 0.354331 0.638053 Li\n0.747419 0.354331 0.138053 Li\n0.480614 0.289301 0.367533 Li\n0.019386 0.289301 0.867533 Li\n0.248536 0.108218 0.635382 Li\n0.251464 0.108218 0.135382 Li\n0.014091 0.738060 0.624768 Cr\n0.485909 0.738060 0.124768 Cr\n0.985909 0.261940 0.375232 Cr\n0.514091 0.261940 0.875232 Cr\n0.750747 0.589684 0.388530 P\n0.749253 0.589684 0.888530 P\n0.249253 0.410316 0.611470 P\n0.250747 0.410316 0.111470 P\n0.240663 0.960600 0.397231 C\n0.259337 0.960600 0.897231 C\n0.759337 0.039400 0.602769 C\n0.740663 0.039400 0.102769 C\n0.252022 0.935803 0.273789 O\n0.771551 0.893984 0.567075 O\n0.247978 0.935803 0.773789 O\n0.244745 0.847081 0.492638 O\n0.728449 0.893984 0.067075 O\n0.255255 0.847081 0.992638 O\n0.940127 0.688555 0.338029 O\n0.560690 0.686280 0.330200 O\n0.939310 0.686280 0.830200 O\n0.559873 0.688555 0.838029 O\n0.249941 0.577597 0.661351 O\n0.740264 0.574473 0.544311 O\n0.250059 0.577597 0.161351 O\n0.759736 0.574473 0.044311 O\n0.259736 0.425527 0.455689 O\n0.750059 0.422403 0.338649 O\n0.240264 0.425527 0.955689 O\n0.749941 0.422403 0.838649 O\n0.059873 0.311445 0.661971 O\n0.439310 0.313720 0.669800 O\n0.440127 0.311445 0.161971 O\n0.060690 0.313720 0.169800 O\n0.755255 0.152919 0.507362 O\n0.228449 0.106016 0.432925 O\n0.744745 0.152919 0.007362 O\n0.747978 0.064197 0.726211 O\n0.271551 0.106016 0.932925 O\n0.752022 0.064197 0.226211 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O-P",
"density": 2.7451724089832745,
"density_atomic": 0.09434336809952171,
"volume": 551.1781172063501,
"volume_molar": 6.383215780093111,
"formula_full": "Li12 Cr4 P4 C4 O28",
"formula_reduced": "Li3CrPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -382.28937202,
"energy_per_atom": -7.351718692692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.05737202,
"band_gap": 2.191,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.653000Z",
"spacegroup": 14
},
{
"id": "mp-1225224",
"created_at": "2022-09-04T14:43:36.948227Z",
"structure_string": "Fe3 Si2 Ni3\n1.0\n3.461195 0.000000 0.000000\n0.000000 3.624621 0.000000\n0.000000 0.000000 7.049848\nFe Si Ni\n3 2 3\ndirect\n0.500000 0.500000 0.253173 Fe\n0.500000 0.500000 0.746827 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.247140 Si\n0.000000 0.000000 0.752860 Si\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Fe",
"Si",
"Ni"
],
"chemical_system": "Fe-Ni-Si",
"density": 7.505998494886454,
"density_atomic": 0.09045270596368815,
"volume": 88.44400965971727,
"volume_molar": 6.657778444370214,
"formula_full": "Fe3 Si2 Ni3",
"formula_reduced": "Fe3Si2Ni3",
"formula_anonymous": "A2B3C3",
"energy": -56.16650697,
"energy_per_atom": -7.02081337125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.16650697,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.400569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.463000Z",
"spacegroup": 47
},
{
"id": "mp-1354810",
"created_at": "2022-09-04T14:43:35.795407Z",
"structure_string": "Mn6 Fe10 O24\n1.0\n8.245887 0.000000 0.000000\n-2.745043 7.794597 0.000000\n-2.686658 -3.926866 6.839071\nMn Fe O\n6 10 24\ndirect\n0.466579 0.213933 0.750400 Mn\n0.003407 0.999752 0.996431 Mn\n0.000061 0.498270 0.498381 Mn\n0.753475 0.028571 0.718741 Mn\n0.496388 0.498837 0.001603 Mn\n0.252324 0.469880 0.778578 Mn\n0.209336 0.747119 0.042973 Fe\n0.713615 0.751947 0.534361 Fe\n0.961528 0.711813 0.750097 Fe\n0.037769 0.287619 0.249327 Fe\n0.290724 0.252017 0.458178 Fe\n0.787981 0.249583 0.962895 Fe\n0.498619 0.002494 0.502984 Fe\n0.747948 0.539113 0.209746 Fe\n0.248019 0.960545 0.291246 Fe\n0.538677 0.790303 0.250770 Fe\n0.438588 0.956840 0.776282 O\n0.720675 0.260626 0.742353 O\n0.775212 0.994238 0.954038 O\n0.951895 0.508264 0.265122 O\n0.450367 0.723362 0.540242 O\n0.735317 0.774032 0.769435 O\n0.501942 0.458735 0.753593 O\n0.996638 0.778645 0.951897 O\n0.765719 0.033846 0.470393 O\n0.221395 0.198613 0.735460 O\n0.056393 0.289888 0.502589 O\n0.720439 0.454539 0.999837 O\n0.949865 0.715007 0.502977 O\n0.784652 0.790146 0.263449 O\n0.289884 0.556540 0.996305 O\n0.495864 0.545550 0.242457 O\n0.221087 0.951783 0.546786 O\n0.006655 0.224840 0.030873 O\n0.282676 0.225137 0.227337 O\n0.045469 0.506438 0.738401 O\n0.550423 0.275178 0.442552 O\n0.201371 0.989523 0.065017 O\n0.280944 0.737458 0.259852 O\n0.550075 0.048978 0.226049 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.8054034707325135,
"density_atomic": 0.09099799719756013,
"volume": 439.57011397908536,
"volume_molar": 6.617882750678239,
"formula_full": "Mn6 Fe10 O24",
"formula_reduced": "Mn3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -227.38796079,
"energy_per_atom": -5.68469901975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.65996079,
"band_gap": 0.088,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.779183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.014000Z",
"spacegroup": 1
}
]
}