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_theoretical&page=2",
"previous": null,
"results": [
{
"id": "mp-1204068",
"created_at": "2022-09-04T14:39:17.132069Z",
"structure_string": "Yb12 In4 S24\n1.0\n3.877995 0.000000 0.000000\n0.000000 14.380869 0.000000\n0.000000 0.000000 16.138457\nYb In S\n12 4 24\ndirect\n0.253169 0.993588 0.782225 Yb\n0.253169 0.006412 0.217775 Yb\n0.746831 0.506412 0.282225 Yb\n0.746831 0.493588 0.717775 Yb\n0.235215 0.233846 0.621270 Yb\n0.235215 0.766154 0.378730 Yb\n0.764785 0.266154 0.121270 Yb\n0.764785 0.733846 0.878730 Yb\n0.754701 0.324209 0.872326 Yb\n0.754701 0.675791 0.127674 Yb\n0.245299 0.175791 0.372326 Yb\n0.245299 0.824209 0.627674 Yb\n0.754393 0.000000 0.500000 In\n0.245607 0.500000 0.000000 In\n0.282826 0.500000 0.500000 In\n0.717174 0.000000 0.000000 In\n0.780026 0.400047 0.563114 S\n0.780026 0.599953 0.436886 S\n0.219974 0.099953 0.063114 S\n0.219974 0.900047 0.936886 S\n0.261999 0.314525 0.000597 S\n0.261999 0.685475 0.999403 S\n0.738001 0.185475 0.500597 S\n0.738001 0.814525 0.499403 S\n0.822507 0.132146 0.862396 S\n0.822507 0.867854 0.137604 S\n0.177493 0.367854 0.362396 S\n0.177493 0.632146 0.637604 S\n0.745298 0.132256 0.734812 S\n0.745298 0.867744 0.265188 S\n0.254702 0.367744 0.234812 S\n0.254702 0.632256 0.765188 S\n0.251087 0.360969 0.753460 S\n0.251087 0.639031 0.246540 S\n0.748913 0.139031 0.253460 S\n0.748913 0.860969 0.746540 S\n0.249893 0.018943 0.608309 S\n0.249893 0.981057 0.391691 S\n0.750107 0.481057 0.108309 S\n0.750107 0.518943 0.891691 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Yb",
"In",
"S"
],
"chemical_system": "In-S-Yb",
"density": 6.0982773668585075,
"density_atomic": 0.0444432292133818,
"volume": 900.0246091018978,
"volume_molar": 13.550187208689016,
"formula_full": "Yb12 In4 S24",
"formula_reduced": "Yb3InS6",
"formula_anonymous": "AB3C6",
"energy": -192.56779489,
"energy_per_atom": -4.81419487225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.49579489,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0631415,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.407000Z",
"spacegroup": 18
},
{
"id": "mp-31110",
"created_at": "2022-09-04T14:39:17.158998Z",
"structure_string": "Sm6 Ga2 O12\n1.0\n4.573705 -5.733235 0.000000\n4.573705 5.733235 0.000000\n0.000000 0.000000 5.567923\nSm Ga O\n6 2 12\ndirect\n0.397220 0.602780 0.922985 Sm\n0.602780 0.397220 0.422985 Sm\n0.299029 0.087456 0.968562 Sm\n0.700971 0.912544 0.468562 Sm\n0.912544 0.700971 0.968562 Sm\n0.087456 0.299029 0.468562 Sm\n0.193028 0.806972 0.501182 Ga\n0.806972 0.193028 0.001182 Ga\n0.215100 0.784900 0.169902 O\n0.784900 0.215100 0.669902 O\n0.041145 0.958855 0.635243 O\n0.958855 0.041145 0.135243 O\n0.354668 0.325789 0.697541 O\n0.645332 0.674211 0.197541 O\n0.674211 0.645332 0.697541 O\n0.325789 0.354668 0.197541 O\n0.893127 0.418126 0.173436 O\n0.106873 0.581874 0.673436 O\n0.581874 0.106873 0.173436 O\n0.418126 0.893127 0.673436 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sm",
"density": 7.015068664526559,
"density_atomic": 0.0684918483277438,
"volume": 292.00555231473663,
"volume_molar": 8.79249269370444,
"formula_full": "Sm6 Ga2 O12",
"formula_reduced": "Sm3GaO6",
"formula_anonymous": "AB3C6",
"energy": -163.8063525,
"energy_per_atom": -8.190317625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.5623525,
"band_gap": 3.6796,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024696,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.179000Z",
"spacegroup": 36
},
{
"id": "mp-3718",
"created_at": "2022-09-04T14:39:17.272537Z",
"structure_string": "Th2 Te2 O2\n1.0\n4.139587 0.000000 0.000000\n0.000000 4.139587 0.000000\n0.000000 0.000000 7.696270\nTh Te O\n2 2 2\ndirect\n0.500000 0.000000 0.167526 Th\n0.000000 0.500000 0.832474 Th\n0.500000 0.000000 0.635487 Te\n0.000000 0.500000 0.364513 Te\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Te",
"O"
],
"chemical_system": "O-Te-Th",
"density": 9.459183802406969,
"density_atomic": 0.04549429363553825,
"volume": 131.88467213200227,
"volume_molar": 13.237134327756115,
"formula_full": "Th2 Te2 O2",
"formula_reduced": "ThTeO",
"formula_anonymous": "ABC",
"energy": -48.979413750000006,
"energy_per_atom": -8.163235625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.76141375,
"band_gap": 0.2423999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.01e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.748000Z",
"spacegroup": 129
},
{
"id": "mp-8923",
"created_at": "2022-09-04T14:39:17.298389Z",
"structure_string": "Sr4 Li2 Fe4 N6\n1.0\n5.628609 3.269544 0.000000\n-5.628609 3.269544 0.000000\n0.000000 0.250487 6.546121\nSr Li Fe N\n4 2 4 6\ndirect\n0.822709 0.681959 0.900685 Sr\n0.318041 0.177291 0.599315 Sr\n0.177291 0.318041 0.099315 Sr\n0.681959 0.822709 0.400685 Sr\n0.807224 0.192776 0.750000 Li\n0.192776 0.807224 0.250000 Li\n0.571341 0.164394 0.103112 Fe\n0.428659 0.835606 0.896888 Fe\n0.835606 0.428659 0.396888 Fe\n0.164394 0.571341 0.603112 Fe\n0.410389 0.589611 0.750000 N\n0.589611 0.410389 0.250000 N\n0.999844 0.719082 0.515903 N\n0.719082 0.999844 0.015903 N\n0.000156 0.280918 0.484097 N\n0.280918 0.000156 0.984097 N\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Fe",
"N"
],
"chemical_system": "Fe-Li-N-Sr",
"density": 4.629939311654192,
"density_atomic": 0.06640758568398991,
"volume": 240.93633031832104,
"volume_molar": 9.068453096092405,
"formula_full": "Sr4 Li2 Fe4 N6",
"formula_reduced": "Sr2LiFe2N3",
"formula_anonymous": "AB2C2D3",
"energy": -105.12947308,
"energy_per_atom": -6.5705920675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.96347308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0039195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.148000Z",
"spacegroup": 15
},
{
"id": "mp-20539",
"created_at": "2022-09-04T14:39:17.140343Z",
"structure_string": "Sc1 In3\n1.0\n4.535761 0.000000 0.000000\n0.000000 4.535761 0.000000\n0.000000 0.000000 4.535761\nSc In\n1 3\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sc",
"In"
],
"chemical_system": "In-Sc",
"density": 6.929559239660837,
"density_atomic": 0.04286565891051833,
"volume": 93.31479094605692,
"volume_molar": 14.048870151678209,
"formula_full": "Sc1 In3",
"formula_reduced": "ScIn3",
"formula_anonymous": "AB3",
"energy": -15.78086287,
"energy_per_atom": -3.9452157175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.78086287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.382000Z",
"spacegroup": 221
},
{
"id": "mp-23054",
"created_at": "2022-09-04T14:39:17.146729Z",
"structure_string": "Na2 Bi2 O6\n1.0\n5.680190 -2.841120 0.000000\n5.680190 2.841120 0.000000\n4.259117 0.000000 4.711310\nNa Bi O\n2 2 6\ndirect\n0.137985 0.137985 0.137985 Na\n0.862015 0.862015 0.862015 Na\n0.342651 0.342651 0.342651 Bi\n0.657349 0.657349 0.657349 Bi\n0.704232 0.057607 0.461919 O\n0.461919 0.704232 0.057607 O\n0.057607 0.461919 0.704232 O\n0.295768 0.942393 0.538081 O\n0.942393 0.538081 0.295768 O\n0.538081 0.295768 0.942393 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Bi",
"O"
],
"chemical_system": "Bi-Na-O",
"density": 6.114542155669822,
"density_atomic": 0.06576213172191574,
"volume": 152.06319713427754,
"volume_molar": 9.15745977558248,
"formula_full": "Na2 Bi2 O6",
"formula_reduced": "NaBiO3",
"formula_anonymous": "ABC3",
"energy": -55.95381022,
"energy_per_atom": -5.595381022,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.83181022,
"band_gap": 1.0963999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.650000Z",
"spacegroup": 148
},
{
"id": "mp-23397",
"created_at": "2022-09-04T14:39:17.087395Z",
"structure_string": "Mo2 P2 Cl18\n1.0\n7.233560 0.000000 0.000000\n-0.922905 9.252029 0.000000\n-1.090458 -1.988794 9.571882\nMo P Cl\n2 2 18\ndirect\n0.888834 0.369509 0.329741 Mo\n0.111166 0.630491 0.670260 Mo\n0.546804 0.189071 0.778991 P\n0.453196 0.810929 0.221009 P\n0.653261 0.893403 0.128767 Cl\n0.346739 0.106597 0.871233 Cl\n0.205456 0.484223 0.452064 Cl\n0.794544 0.515777 0.547936 Cl\n0.081438 0.830795 0.557631 Cl\n0.918562 0.169205 0.442369 Cl\n0.992450 0.763335 0.865181 Cl\n0.007550 0.236665 0.134819 Cl\n0.122813 0.424444 0.778898 Cl\n0.877187 0.575556 0.221102 Cl\n0.426008 0.714426 0.756825 Cl\n0.573992 0.285574 0.243175 Cl\n0.444448 0.199828 0.589008 Cl\n0.555552 0.800172 0.410992 Cl\n0.745509 0.059371 0.771261 Cl\n0.254491 0.940629 0.228739 Cl\n0.651378 0.385529 0.883554 Cl\n0.348622 0.614471 0.116446 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mo",
"P",
"Cl"
],
"chemical_system": "Cl-Mo-P",
"density": 2.3121635292802627,
"density_atomic": 0.03434284511503766,
"volume": 640.5992260194799,
"volume_molar": 17.535357771983463,
"formula_full": "Mo2 P2 Cl18",
"formula_reduced": "MoPCl9",
"formula_anonymous": "ABC9",
"energy": -92.62863126,
"energy_per_atom": -4.21039233,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.57663126,
"band_gap": 0.0249000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999762,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.347000Z",
"spacegroup": 2
},
{
"id": "mp-554421",
"created_at": "2022-09-04T14:39:17.116855Z",
"structure_string": "K4 Cu8 As4 S12\n1.0\n6.338519 0.000000 0.000000\n-0.102216 8.972838 0.000000\n-0.240945 -0.130669 10.350429\nK Cu As S\n4 8 4 12\ndirect\n0.205633 0.933085 0.868533 K\n0.702119 0.930153 0.629159 K\n0.297881 0.069847 0.370841 K\n0.794367 0.066915 0.131467 K\n0.572136 0.347127 0.544734 Cu\n0.985070 0.748348 0.355704 Cu\n0.427864 0.652873 0.455266 Cu\n0.067169 0.356878 0.961166 Cu\n0.500855 0.597354 0.834907 Cu\n0.499145 0.402646 0.165093 Cu\n0.014930 0.251652 0.644296 Cu\n0.932831 0.643122 0.038834 Cu\n0.467851 0.684916 0.153111 As\n0.982042 0.451836 0.355243 As\n0.532149 0.315084 0.846889 As\n0.017958 0.548164 0.644757 As\n0.854316 0.194625 0.834750 S\n0.364868 0.195910 0.671050 S\n0.138928 0.582110 0.856457 S\n0.861072 0.417890 0.143543 S\n0.849519 0.229183 0.444121 S\n0.635132 0.804090 0.328950 S\n0.150481 0.770817 0.555879 S\n0.363469 0.224741 0.026172 S\n0.145684 0.805375 0.165250 S\n0.346275 0.419768 0.360588 S\n0.653725 0.580232 0.639412 S\n0.636531 0.775259 0.973828 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Cu",
"As",
"S"
],
"chemical_system": "As-Cu-K-S",
"density": 3.805908475074844,
"density_atomic": 0.04756440379710216,
"volume": 588.6755170829217,
"volume_molar": 12.661024377996926,
"formula_full": "K4 Cu8 As4 S12",
"formula_reduced": "KCu2AsS3",
"formula_anonymous": "ABC2D3",
"energy": -124.47095651,
"energy_per_atom": -4.445391303928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.43495651,
"band_gap": 1.1692000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005053,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.342000Z",
"spacegroup": 2
},
{
"id": "mp-567218",
"created_at": "2022-09-04T14:39:17.118072Z",
"structure_string": "K2 Au2 N24\n1.0\n5.360954 5.404016 0.000000\n-5.360954 5.404016 0.000000\n0.000000 0.257596 8.027174\nK Au N\n2 2 24\ndirect\n0.086211 0.913789 0.750000 K\n0.913789 0.086211 0.250000 K\n0.493744 0.506256 0.750000 Au\n0.506256 0.493744 0.250000 Au\n0.756012 0.514842 0.680875 N\n0.485158 0.243988 0.819125 N\n0.715409 0.907565 0.543181 N\n0.830063 0.384760 0.628180 N\n0.284591 0.092435 0.456819 N\n0.514842 0.756012 0.180875 N\n0.092435 0.284591 0.956819 N\n0.163499 0.401981 0.890722 N\n0.470009 0.770773 0.678394 N\n0.836501 0.598019 0.109278 N\n0.529991 0.229227 0.321606 N\n0.770773 0.470009 0.178394 N\n0.914970 0.269725 0.576871 N\n0.384760 0.830063 0.128180 N\n0.269725 0.914970 0.076871 N\n0.598019 0.836501 0.609278 N\n0.243988 0.485158 0.319125 N\n0.907565 0.715409 0.043181 N\n0.229227 0.529991 0.821606 N\n0.085030 0.730275 0.423129 N\n0.615240 0.169937 0.871820 N\n0.169937 0.615240 0.371820 N\n0.730275 0.085030 0.923129 N\n0.401981 0.163499 0.390722 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Au",
"N"
],
"chemical_system": "Au-K-N",
"density": 2.885793246687668,
"density_atomic": 0.06020140841619682,
"volume": 465.1053976416069,
"volume_molar": 10.00332204583403,
"formula_full": "K2 Au2 N24",
"formula_reduced": "KAuN12",
"formula_anonymous": "ABC12",
"energy": -204.08970114,
"energy_per_atom": -7.288917897857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.42570114,
"band_gap": 1.4624,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005375,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.938000Z",
"spacegroup": 15
},
{
"id": "mp-1190187",
"created_at": "2022-09-04T14:39:17.286323Z",
"structure_string": "Nd4 Ni14\n1.0\n-2.517375 -4.360221 0.000000\n-5.034749 0.000000 0.000000\n-2.517375 -1.453407 -12.203969\nNd Ni\n4 14\ndirect\n0.949524 0.949524 0.151429 Nd\n0.050476 0.050476 0.848571 Nd\n0.852523 0.852523 0.442432 Nd\n0.147477 0.147477 0.557568 Nd\n0.500000 0.500000 0.500000 Ni\n0.721574 0.721574 0.835279 Ni\n0.278426 0.278426 0.164721 Ni\n0.611958 0.611958 0.164126 Ni\n0.388042 0.388042 0.835874 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.391455 0.391455 0.325771 Ni\n0.891318 0.391455 0.325771 Ni\n0.391455 0.891318 0.325771 Ni\n0.608545 0.608545 0.674229 Ni\n0.108682 0.608545 0.674229 Ni\n0.608545 0.108682 0.674229 Ni\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Nd",
"Ni"
],
"chemical_system": "Nd-Ni",
"density": 8.669193041784718,
"density_atomic": 0.06718697418065149,
"volume": 267.909073440364,
"volume_molar": 8.963256395216941,
"formula_full": "Nd4 Ni14",
"formula_reduced": "Nd2Ni7",
"formula_anonymous": "A2B7",
"energy": -105.52231993,
"energy_per_atom": -5.862351107222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.52231993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5137085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.038000Z",
"spacegroup": 166
},
{
"id": "mp-5515",
"created_at": "2022-09-04T14:39:17.140180Z",
"structure_string": "Li56 Mn8 N32\n1.0\n9.579329 0.000000 0.000000\n0.000000 9.579329 0.000000\n0.000000 0.000000 9.579329\nLi Mn N\n56 8 32\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.250000 0.000000 0.500000 Li\n0.000000 0.500000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.250000 0.000000 Li\n0.500000 0.750000 0.000000 Li\n0.750000 0.000000 0.500000 Li\n0.232035 0.232035 0.232035 Li\n0.267965 0.732035 0.267965 Li\n0.267965 0.267965 0.732035 Li\n0.732035 0.267965 0.267965 Li\n0.767965 0.767965 0.232035 Li\n0.232035 0.767965 0.767965 Li\n0.767965 0.232035 0.767965 Li\n0.732035 0.732035 0.732035 Li\n0.251080 0.238826 0.981710 Li\n0.248920 0.481710 0.261174 Li\n0.248920 0.518290 0.738826 Li\n0.518290 0.261174 0.751081 Li\n0.481710 0.261174 0.248920 Li\n0.738826 0.248920 0.518290 Li\n0.261174 0.751081 0.518290 Li\n0.981710 0.251080 0.238826 Li\n0.238826 0.981710 0.251080 Li\n0.761174 0.018290 0.251080 Li\n0.981710 0.748919 0.761174 Li\n0.761174 0.981710 0.748919 Li\n0.018290 0.748919 0.238826 Li\n0.018290 0.251080 0.761174 Li\n0.238826 0.018290 0.748919 Li\n0.251080 0.761174 0.018290 Li\n0.748919 0.238826 0.018290 Li\n0.748919 0.761174 0.981710 Li\n0.261174 0.248920 0.481710 Li\n0.738826 0.751081 0.481710 Li\n0.518290 0.738826 0.248920 Li\n0.481710 0.738826 0.751081 Li\n0.751081 0.518290 0.261174 Li\n0.751081 0.481710 0.738826 Li\n0.262656 0.000000 0.000000 Li\n0.237344 0.500000 0.500000 Li\n0.500000 0.500000 0.762656 Li\n0.500000 0.500000 0.237344 Li\n0.500000 0.237344 0.500000 Li\n0.500000 0.762656 0.500000 Li\n0.000000 0.262656 0.000000 Li\n0.000000 0.000000 0.262656 Li\n0.000000 0.737344 0.000000 Li\n0.000000 0.000000 0.737344 Li\n0.737344 0.000000 0.000000 Li\n0.762656 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.750000 Mn\n0.750000 0.500000 0.000000 Mn\n0.250000 0.500000 0.000000 Mn\n0.000000 0.250000 0.500000 Mn\n0.000000 0.750000 0.500000 Mn\n0.500000 0.000000 0.250000 Mn\n0.609453 0.609453 0.609453 N\n0.890547 0.109453 0.890547 N\n0.109453 0.890547 0.890547 N\n0.890547 0.890547 0.109453 N\n0.609453 0.390547 0.390547 N\n0.390547 0.390547 0.609453 N\n0.390547 0.609453 0.390547 N\n0.109453 0.109453 0.109453 N\n0.356423 0.383134 0.106755 N\n0.143577 0.606755 0.116866 N\n0.143577 0.393245 0.883134 N\n0.393245 0.116866 0.856423 N\n0.606755 0.116866 0.143577 N\n0.883134 0.143577 0.393245 N\n0.116866 0.856423 0.393245 N\n0.106755 0.356423 0.383134 N\n0.383134 0.106755 0.356423 N\n0.616866 0.893245 0.356423 N\n0.106755 0.643577 0.616866 N\n0.616866 0.106755 0.643577 N\n0.893245 0.643577 0.383134 N\n0.893245 0.356423 0.616866 N\n0.383134 0.893245 0.643577 N\n0.356423 0.616866 0.893245 N\n0.643577 0.383134 0.893245 N\n0.643577 0.616866 0.106755 N\n0.116866 0.143577 0.606755 N\n0.883134 0.856423 0.606755 N\n0.393245 0.883134 0.143577 N\n0.606755 0.883134 0.856423 N\n0.856423 0.393245 0.116866 N\n0.856423 0.606755 0.883134 N\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Li",
"Mn",
"N"
],
"chemical_system": "Li-Mn-N",
"density": 2.411213392950808,
"density_atomic": 0.10921089475159615,
"volume": 879.0331790464242,
"volume_molar": 5.514230767633175,
"formula_full": "Li56 Mn8 N32",
"formula_reduced": "Li7MnN4",
"formula_anonymous": "AB4C7",
"energy": -514.0127947999999,
"energy_per_atom": -5.354299945833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.4607948,
"band_gap": 0.5766,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9785649,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.586000Z",
"spacegroup": 218
},
{
"id": "mp-560882",
"created_at": "2022-09-04T14:39:17.164115Z",
"structure_string": "Se4 O8\n1.0\n4.662733 0.000000 0.000000\n0.000000 5.216335 0.000000\n0.000000 0.000000 7.935918\nSe O\n4 8\ndirect\n0.747298 0.500000 0.995665 Se\n0.884617 0.000000 0.371798 Se\n0.252702 0.500000 0.495665 Se\n0.115383 0.000000 0.871798 Se\n0.240976 0.000000 0.677429 O\n0.155406 0.251072 0.341097 O\n0.844594 0.251072 0.841097 O\n0.600898 0.500000 0.462713 O\n0.399102 0.500000 0.962713 O\n0.155406 0.748928 0.341097 O\n0.759024 0.000000 0.177429 O\n0.844594 0.748928 0.841097 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Se",
"O"
],
"chemical_system": "O-Se",
"density": 3.818278889972912,
"density_atomic": 0.062169597033222425,
"volume": 193.0203921635103,
"volume_molar": 9.686633092992166,
"formula_full": "Se4 O8",
"formula_reduced": "SeO2",
"formula_anonymous": "AB2",
"energy": -67.2948021,
"energy_per_atom": -5.607900175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.7988021,
"band_gap": 3.4194,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.826000Z",
"spacegroup": 26
}
]
}