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&page=12157",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12155",
"results": [
{
"id": "mp-1196255",
"created_at": "2022-09-04T14:45:59.636116Z",
"structure_string": "Gd4 H24 C8 Cl4 O28\n1.0\n5.940157 0.000000 0.000000\n0.000000 16.315819 0.000000\n-3.929878 0.000000 8.006869\nGd H C Cl O\n4 24 8 4 28\ndirect\n0.196030 0.896905 0.666307 Gd\n0.196030 0.603095 0.166307 Gd\n0.803970 0.103095 0.333693 Gd\n0.803970 0.396905 0.833693 Gd\n0.167815 0.828527 0.990757 H\n0.167815 0.671473 0.490757 H\n0.832185 0.171473 0.009243 H\n0.832185 0.328527 0.509243 H\n0.909459 0.875689 0.890526 H\n0.909459 0.624311 0.390526 H\n0.090541 0.124311 0.109474 H\n0.090541 0.375689 0.609474 H\n0.744288 0.783888 0.452953 H\n0.744288 0.716112 0.952953 H\n0.255712 0.216112 0.547047 H\n0.255712 0.283888 0.047047 H\n0.747038 0.796726 0.627407 H\n0.747038 0.703274 0.127407 H\n0.252962 0.203274 0.372593 H\n0.252962 0.296726 0.872593 H\n0.179661 0.822918 0.331823 H\n0.179661 0.677082 0.831823 H\n0.820339 0.177082 0.668177 H\n0.820339 0.322918 0.168177 H\n0.967155 0.891741 0.288948 H\n0.967155 0.608259 0.788948 H\n0.032845 0.108259 0.711052 H\n0.032845 0.391741 0.211052 H\n0.400798 0.034644 0.966492 C\n0.400798 0.465356 0.466492 C\n0.599202 0.965356 0.033508 C\n0.599202 0.534644 0.533508 C\n0.607369 0.969468 0.545220 C\n0.607369 0.530532 0.045220 C\n0.392631 0.030532 0.454780 C\n0.392631 0.469468 0.954780 C\n0.415050 0.738896 0.716106 Cl\n0.415050 0.761104 0.216106 Cl\n0.584950 0.261104 0.283894 Cl\n0.584950 0.238896 0.783894 Cl\n0.230636 0.026268 0.817579 O\n0.230636 0.473732 0.317579 O\n0.769364 0.973732 0.182421 O\n0.769364 0.526268 0.682421 O\n0.422166 0.093548 0.063423 O\n0.422166 0.406452 0.563423 O\n0.577834 0.906452 0.936577 O\n0.577834 0.593548 0.436577 O\n0.578007 0.917595 0.639565 O\n0.578007 0.582405 0.139565 O\n0.421993 0.082405 0.360435 O\n0.421993 0.417595 0.860435 O\n0.799306 0.976509 0.517719 O\n0.799306 0.523491 0.017719 O\n0.200694 0.023491 0.482281 O\n0.200694 0.476509 0.982281 O\n0.073395 0.864333 0.893470 O\n0.073395 0.635667 0.393470 O\n0.926605 0.135667 0.106530 O\n0.926605 0.364333 0.606530 O\n0.856777 0.794711 0.571682 O\n0.856777 0.705289 0.071682 O\n0.143223 0.205289 0.428318 O\n0.143223 0.294711 0.928318 O\n0.085806 0.855325 0.378551 O\n0.085806 0.644675 0.878551 O\n0.914194 0.144675 0.621449 O\n0.914194 0.355325 0.121449 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Gd",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Gd-H-O",
"density": 2.8653870472807443,
"density_atomic": 0.0876272912958625,
"volume": 776.013944906805,
"volume_molar": 6.872448835223037,
"formula_full": "Gd4 H24 C8 Cl4 O28",
"formula_reduced": "GdH6C2ClO7",
"formula_anonymous": "ABC2D6E7",
"energy": -477.09649913,
"energy_per_atom": -7.016124987205882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -455.40449913,
"band_gap": 2.8345,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.215328,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.474000Z",
"spacegroup": 14
},
{
"id": "mp-1520944",
"created_at": "2022-09-04T14:46:00.027202Z",
"structure_string": "Sr1 Ca1 La1 Nb1 O6\n1.0\n-0.000000 -4.191116 -4.191116\n4.191116 0.000000 -4.191116\n4.191116 -4.191116 -0.000000\nSr Ca La Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 -0.000000 Ca\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Nb\n0.737581 0.262419 0.262419 O\n0.262419 0.737581 0.737581 O\n0.737581 0.262419 0.737581 O\n0.262419 0.737581 0.262419 O\n0.737581 0.737581 0.262419 O\n0.262419 0.262419 0.737581 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"La",
"Nb",
"O"
],
"chemical_system": "Ca-La-Nb-O-Sr",
"density": 5.1371754498302735,
"density_atomic": 0.06791738571838546,
"volume": 147.2377049591437,
"volume_molar": 8.866861844433135,
"formula_full": "Sr1 Ca1 La1 Nb1 O6",
"formula_reduced": "SrCaLaNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.01143793999998,
"energy_per_atom": -8.101143793999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.88943794,
"band_gap": 2.4044,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.310000Z",
"spacegroup": 216
},
{
"id": "mp-1042164",
"created_at": "2022-09-04T14:45:59.141523Z",
"structure_string": "Ca4 Nb4 Bi2 O16\n1.0\n3.307976 10.066874 0.000000\n-3.307976 10.066874 0.000000\n0.000000 0.112479 5.582786\nCa Nb Bi O\n4 4 2 16\ndirect\n0.873233 0.558035 0.754428 Ca\n0.441965 0.126767 0.745572 Ca\n0.126767 0.441965 0.245572 Ca\n0.558035 0.873233 0.254428 Ca\n0.027801 0.731686 0.742235 Nb\n0.268314 0.972199 0.757765 Nb\n0.972199 0.268314 0.257765 Nb\n0.731686 0.027801 0.242235 Nb\n0.677373 0.322627 0.750000 Bi\n0.322627 0.677373 0.250000 Bi\n0.029376 0.825388 0.061524 O\n0.174612 0.970624 0.438476 O\n0.970624 0.174612 0.938476 O\n0.825388 0.029376 0.561524 O\n0.289804 0.582293 0.607055 O\n0.417707 0.710196 0.892945 O\n0.710196 0.417707 0.392945 O\n0.582293 0.289804 0.107055 O\n0.892600 0.737937 0.471897 O\n0.262063 0.107400 0.028103 O\n0.474483 0.147568 0.352198 O\n0.852432 0.525517 0.147802 O\n0.525517 0.852432 0.647802 O\n0.147568 0.474483 0.852198 O\n0.737937 0.892600 0.971897 O\n0.107400 0.262063 0.528103 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ca",
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Nb-O",
"density": 5.385405021003798,
"density_atomic": 0.06992546912039169,
"volume": 371.82446291830274,
"volume_molar": 8.612227898866998,
"formula_full": "Ca4 Nb4 Bi2 O16",
"formula_reduced": "Ca2Nb2BiO8",
"formula_anonymous": "AB2C2D8",
"energy": -209.05969285,
"energy_per_atom": -8.040757417307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.06769285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0005282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.774000Z",
"spacegroup": 15
},
{
"id": "mp-1216401",
"created_at": "2022-09-04T14:45:59.142076Z",
"structure_string": "Zn1 Fe4 Cu10 Sn5 S20\n1.0\n5.432879 0.000000 0.000000\n0.000000 5.432879 0.000000\n-2.716439 -2.716439 26.727571\nZn Fe Cu Sn S\n1 4 10 5 20\ndirect\n0.400000 0.400000 0.800000 Zn\n0.000014 0.000014 0.000028 Fe\n0.600017 0.600017 0.200034 Fe\n0.199983 0.199983 0.399966 Fe\n0.799986 0.799986 0.599972 Fe\n0.550013 0.050013 0.100025 Cu\n0.150000 0.650000 0.300000 Cu\n0.749988 0.249988 0.499975 Cu\n0.349715 0.849715 0.699429 Cu\n0.950285 0.450285 0.900571 Cu\n0.050013 0.550013 0.100025 Cu\n0.650000 0.150000 0.300000 Cu\n0.249988 0.749988 0.499975 Cu\n0.849715 0.349715 0.699429 Cu\n0.450285 0.950285 0.900571 Cu\n0.500050 0.500050 0.000100 Sn\n0.100018 0.100018 0.200036 Sn\n0.699982 0.699982 0.399964 Sn\n0.299950 0.299950 0.599900 Sn\n0.900000 0.900000 0.800000 Sn\n0.806945 0.806945 0.147118 S\n0.406856 0.406856 0.347102 S\n0.007098 0.007098 0.547138 S\n0.614048 0.614048 0.746086 S\n0.207424 0.207424 0.947309 S\n0.340173 0.340173 0.147118 S\n0.940246 0.940246 0.347102 S\n0.540040 0.540040 0.547138 S\n0.132038 0.132038 0.746086 S\n0.739885 0.739885 0.947309 S\n0.792902 0.259960 0.052862 S\n0.393144 0.859754 0.252898 S\n0.993055 0.459827 0.452882 S\n0.592576 0.060115 0.652691 S\n0.185952 0.667962 0.853914 S\n0.259960 0.792902 0.052862 S\n0.859754 0.393144 0.252898 S\n0.459827 0.993055 0.452882 S\n0.060115 0.592576 0.652691 S\n0.667962 0.185952 0.853914 S\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Zn",
"Fe",
"Cu",
"Sn",
"S"
],
"chemical_system": "Cu-Fe-S-Sn-Zn",
"density": 4.54466731176585,
"density_atomic": 0.050703791291242806,
"volume": 788.8956423443726,
"volume_molar": 11.877101507871071,
"formula_full": "Zn1 Fe4 Cu10 Sn5 S20",
"formula_reduced": "ZnFe4Cu10(SnS4)5",
"formula_anonymous": "AB4C5D10E20",
"energy": -203.17078581,
"energy_per_atom": -5.07926964525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.11078581,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9315407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.012000Z",
"spacegroup": 121
},
{
"id": "mp-1205652",
"created_at": "2022-09-04T14:45:59.150595Z",
"structure_string": "Tl2 Ni2 Cl6\n1.0\n3.491813 -6.047997 0.000000\n3.491813 6.047997 0.000000\n0.000000 0.000000 5.903388\nTl Ni Cl\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.156509 0.313017 0.250000 Cl\n0.843491 0.686983 0.750000 Cl\n0.686983 0.843491 0.250000 Cl\n0.313017 0.156509 0.750000 Cl\n0.156509 0.843491 0.250000 Cl\n0.843491 0.156509 0.750000 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Tl",
"Ni",
"Cl"
],
"chemical_system": "Cl-Ni-Tl",
"density": 4.920668243174458,
"density_atomic": 0.04010570283800269,
"volume": 249.34109845656084,
"volume_molar": 15.01567192158428,
"formula_full": "Tl2 Ni2 Cl6",
"formula_reduced": "TlNiCl3",
"formula_anonymous": "ABC3",
"energy": -38.87289324,
"energy_per_atom": -3.887289324,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.18889324,
"band_gap": 0.5372000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9969891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.469000Z",
"spacegroup": 194
},
{
"id": "mp-555351",
"created_at": "2022-09-04T14:45:59.159438Z",
"structure_string": "Fe2 Bi2 O6\n1.0\n2.788383 -2.789911 0.000000\n2.788383 2.789911 0.000000\n0.000000 0.000000 7.892021\nFe Bi O\n2 2 6\ndirect\n0.502818 0.502818 0.750000 Fe\n0.497182 0.497182 0.250000 Fe\n0.000000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.507782 0.004163 0.750000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.492218 0.995837 0.250000 O\n0.995837 0.492218 0.250000 O\n0.004163 0.507782 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-O",
"density": 8.460920207507165,
"density_atomic": 0.08144023095818981,
"volume": 122.78943566765976,
"volume_molar": 7.394552654316117,
"formula_full": "Fe2 Bi2 O6",
"formula_reduced": "FeBiO3",
"formula_anonymous": "ABC3",
"energy": -68.59807798,
"energy_per_atom": -6.859807798,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.96407798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0016656,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.716000Z",
"spacegroup": 63
},
{
"id": "mp-1147713",
"created_at": "2022-09-04T14:45:59.159838Z",
"structure_string": "La2 Cu1 S4\n1.0\n4.281663 0.040695 -1.192137\n-0.322241 4.269714 -1.192137\n0.000159 0.000174 8.376587\nLa Cu S\n2 1 4\ndirect\n0.364241 0.364241 0.728482 La\n0.635759 0.635759 0.271518 La\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 S\n0.500000 0.000000 0.000000 S\n0.181285 0.181285 0.362568 S\n0.818715 0.818715 0.637432 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"La",
"Cu",
"S"
],
"chemical_system": "Cu-La-S",
"density": 5.088597357194044,
"density_atomic": 0.04567759991069226,
"volume": 153.24798180478464,
"volume_molar": 13.184013108776172,
"formula_full": "La2 Cu1 S4",
"formula_reduced": "La2CuS4",
"formula_anonymous": "AB2C4",
"energy": -43.28584285,
"energy_per_atom": -6.183691835714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.27384285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.849000Z",
"spacegroup": 139
},
{
"id": "mp-1183425",
"created_at": "2022-09-04T14:45:59.163472Z",
"structure_string": "Be6 Co2\n1.0\n2.297259 -3.978969 0.000000\n2.297259 3.978969 0.000000\n0.000000 0.000000 3.630857\nBe Co\n6 2\ndirect\n0.165980 0.331961 0.250000 Be\n0.668039 0.834020 0.250000 Be\n0.165980 0.834020 0.250000 Be\n0.834020 0.668039 0.750000 Be\n0.331961 0.165980 0.750000 Be\n0.834020 0.165980 0.750000 Be\n0.333333 0.666667 0.750000 Co\n0.666667 0.333333 0.250000 Co\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Be",
"Co"
],
"chemical_system": "Be-Co",
"density": 4.301352688165224,
"density_atomic": 0.12052310989508278,
"volume": 66.37731142985045,
"volume_molar": 4.996668908761453,
"formula_full": "Be6 Co2",
"formula_reduced": "Be3Co",
"formula_anonymous": "AB3",
"energy": -38.70980375,
"energy_per_atom": -4.83872546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.70980375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.445000Z",
"spacegroup": 194
},
{
"id": "mp-557436",
"created_at": "2022-09-04T14:45:59.177704Z",
"structure_string": "Na4 Nb8 P4 S40\n1.0\n4.132237 13.068313 0.000000\n-4.132237 13.068313 0.000000\n0.000000 0.093868 13.030664\nNa Nb P S\n4 8 4 40\ndirect\n0.946193 0.938183 0.119621 Na\n0.061817 0.053807 0.380379 Na\n0.938183 0.946193 0.619621 Na\n0.053807 0.061817 0.880379 Na\n0.575528 0.703790 0.277016 Nb\n0.581604 0.698067 0.986124 Nb\n0.424472 0.296210 0.722984 Nb\n0.698067 0.581604 0.486124 Nb\n0.703790 0.575528 0.777016 Nb\n0.418396 0.301933 0.013876 Nb\n0.301933 0.418396 0.513876 Nb\n0.296210 0.424472 0.222984 Nb\n0.979689 0.225336 0.628840 P\n0.225336 0.979689 0.128840 P\n0.774664 0.020311 0.871160 P\n0.020311 0.774664 0.371160 P\n0.018449 0.273893 0.496630 S\n0.346668 0.240551 0.869440 S\n0.429203 0.714887 0.131944 S\n0.240551 0.346668 0.369440 S\n0.402755 0.180737 0.143506 S\n0.981551 0.726107 0.503370 S\n0.726107 0.981551 0.003370 S\n0.714887 0.429203 0.631944 S\n0.829437 0.586129 0.905388 S\n0.677722 0.462108 0.351226 S\n0.653332 0.759449 0.130560 S\n0.453274 0.688107 0.416004 S\n0.311893 0.546726 0.083996 S\n0.114780 0.990609 0.627320 S\n0.023733 0.267811 0.760515 S\n0.819263 0.597245 0.356494 S\n0.798015 0.516761 0.132944 S\n0.597245 0.819263 0.856494 S\n0.976267 0.732189 0.239485 S\n0.732189 0.976267 0.739485 S\n0.570797 0.285113 0.868056 S\n0.201985 0.483239 0.867056 S\n0.413871 0.170563 0.594612 S\n0.546726 0.311893 0.583996 S\n0.759449 0.653332 0.630560 S\n0.267811 0.023733 0.260515 S\n0.285113 0.570797 0.368056 S\n0.170563 0.413871 0.094612 S\n0.180737 0.402755 0.643506 S\n0.009391 0.885220 0.872680 S\n0.322278 0.537892 0.648774 S\n0.990609 0.114780 0.127320 S\n0.462108 0.677722 0.851226 S\n0.483239 0.201985 0.367056 S\n0.586129 0.829437 0.405388 S\n0.516761 0.798015 0.632944 S\n0.537892 0.322278 0.148774 S\n0.885220 0.009391 0.372680 S\n0.273893 0.018449 0.996630 S\n0.688107 0.453274 0.916004 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"Nb",
"P",
"S"
],
"chemical_system": "Na-Nb-P-S",
"density": 2.6450037858076225,
"density_atomic": 0.03979117237556193,
"volume": 1407.347324965797,
"volume_molar": 15.134363730631236,
"formula_full": "Na4 Nb8 P4 S40",
"formula_reduced": "NaNb2PS10",
"formula_anonymous": "ABC2D10",
"energy": -332.05941129,
"energy_per_atom": -5.929632344464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.93941129,
"band_gap": 1.3602,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.49e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.879000Z",
"spacegroup": 15
},
{
"id": "mp-1097307",
"created_at": "2022-09-04T14:45:59.227131Z",
"structure_string": "Zr2 Pt1 Au1\n1.0\n-5.209557 6.245909 8.451520\n5.209557 -6.245909 8.451520\n5.209557 6.245909 -8.451520\nZr Pt Au\n2 1 1\ndirect\n0.000000 0.232832 0.232832 Zr\n0.000000 0.767168 0.767168 Zr\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Pt",
"Au"
],
"chemical_system": "Au-Pt-Zr",
"density": 0.8672549497268361,
"density_atomic": 0.003636375556484002,
"volume": 1099.9963941754095,
"volume_molar": 165.608328030419,
"formula_full": "Zr2 Pt1 Au1",
"formula_reduced": "Zr2PtAu",
"formula_anonymous": "ABC2",
"energy": -17.16901669,
"energy_per_atom": -4.2922541725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.16901669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.98149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.064000Z",
"spacegroup": 71
},
{
"id": "mp-776017",
"created_at": "2022-09-04T14:45:59.179155Z",
"structure_string": "Li8 Fe8 F24\n1.0\n5.742143 0.000000 0.000000\n0.000000 9.248487 0.000000\n0.000000 0.000000 10.062567\nLi Fe F\n8 8 24\ndirect\n0.059040 0.585330 0.203329 Li\n0.559040 0.414670 0.203329 Li\n0.559040 0.914670 0.296671 Li\n0.059040 0.085330 0.296671 Li\n0.440960 0.085330 0.703329 Li\n0.940960 0.914670 0.703329 Li\n0.940960 0.414670 0.796671 Li\n0.440960 0.585330 0.796671 Li\n0.250000 0.284078 0.000000 Fe\n0.750000 0.088578 0.000000 Fe\n0.250000 0.911422 0.000000 Fe\n0.750000 0.715922 0.000000 Fe\n0.750000 0.588578 0.500000 Fe\n0.250000 0.784078 0.500000 Fe\n0.750000 0.215922 0.500000 Fe\n0.250000 0.411422 0.500000 Fe\n0.092394 0.087820 0.102075 F\n0.592394 0.912180 0.102075 F\n0.568412 0.241599 0.100349 F\n0.068412 0.758401 0.100349 F\n0.743887 0.566183 0.147052 F\n0.243887 0.433817 0.147052 F\n0.243887 0.933817 0.352948 F\n0.743887 0.066183 0.352948 F\n0.068412 0.258401 0.399651 F\n0.568412 0.741599 0.399651 F\n0.092394 0.587820 0.397925 F\n0.592394 0.412180 0.397925 F\n0.907606 0.412180 0.602075 F\n0.407606 0.587820 0.602075 F\n0.431588 0.258401 0.600349 F\n0.931588 0.741599 0.600349 F\n0.256113 0.933817 0.647052 F\n0.756113 0.066183 0.647052 F\n0.256113 0.433817 0.852948 F\n0.756113 0.566183 0.852948 F\n0.931588 0.241599 0.899651 F\n0.431588 0.758401 0.899651 F\n0.407606 0.087820 0.897925 F\n0.907606 0.912180 0.897925 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.9776544648279297,
"density_atomic": 0.07485253483378217,
"volume": 534.3840404179251,
"volume_molar": 8.045339778235684,
"formula_full": "Li8 Fe8 F24",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -239.74874742,
"energy_per_atom": -5.9937186855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.61274742,
"band_gap": 3.2909,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.000102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.291000Z",
"spacegroup": 60
},
{
"id": "mp-5898",
"created_at": "2022-09-04T14:45:59.184284Z",
"structure_string": "La1 Si2 Ni2\n1.0\n-2.056152 2.056152 4.833124\n2.056152 -2.056152 4.833124\n2.056152 2.056152 -4.833124\nLa Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.632392 0.632392 0.000000 Si\n0.367608 0.367608 0.000000 Si\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Si",
"Ni"
],
"chemical_system": "La-Ni-Si",
"density": 6.348186963630448,
"density_atomic": 0.061174670992515265,
"volume": 81.73317353209389,
"volume_molar": 9.844173515435514,
"formula_full": "La1 Si2 Ni2",
"formula_reduced": "La(SiNi)2",
"formula_anonymous": "AB2C2",
"energy": -31.11497855,
"energy_per_atom": -6.22299571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.25697855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065492,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.551000Z",
"spacegroup": 139
}
]
}