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=5",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=3",
"results": [
{
"id": "mp-975641",
"created_at": "2022-09-04T14:39:07.752645Z",
"structure_string": "Pr3 Cd1\n1.0\n-2.481509 2.481509 5.124035\n2.481509 -2.481509 5.124035\n2.481509 2.481509 -5.124035\nPr Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pr",
"Cd"
],
"chemical_system": "Cd-Pr",
"density": 7.040569885019982,
"density_atomic": 0.031692478410580864,
"volume": 126.21291235666057,
"volume_molar": 19.00179809853383,
"formula_full": "Pr3 Cd1",
"formula_reduced": "Pr3Cd",
"formula_anonymous": "AB3",
"energy": -15.67561865,
"energy_per_atom": -3.9189046625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.67561865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0202848,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.486000Z",
"spacegroup": 139
},
{
"id": "mp-1203751",
"created_at": "2022-09-04T14:39:07.829244Z",
"structure_string": "Dy4 Mo6 H4 Se4 O34\n1.0\n7.305384 0.000000 0.000000\n0.000000 6.863923 0.000000\n0.000000 2.429252 14.160619\nDy Mo H Se O\n4 6 4 4 34\ndirect\n0.250000 0.387193 0.541025 Dy\n0.750000 0.612807 0.458975 Dy\n0.250000 0.744316 0.122046 Dy\n0.750000 0.255684 0.877954 Dy\n0.004399 0.210223 0.137715 Mo\n0.504399 0.789777 0.862285 Mo\n0.995601 0.789777 0.862285 Mo\n0.495601 0.210223 0.137715 Mo\n0.750000 0.129836 0.332193 Mo\n0.250000 0.870164 0.667807 Mo\n0.356696 0.246901 0.360292 H\n0.856696 0.753099 0.639708 H\n0.643304 0.753099 0.639708 H\n0.143304 0.246901 0.360292 H\n0.250000 0.789425 0.382555 Se\n0.750000 0.210575 0.617445 Se\n0.750000 0.747264 0.189314 Se\n0.250000 0.252736 0.810686 Se\n0.073312 0.648819 0.444367 O\n0.573312 0.351181 0.555633 O\n0.926688 0.351181 0.555633 O\n0.426688 0.648819 0.444367 O\n0.250000 0.713168 0.275527 O\n0.750000 0.286832 0.724473 O\n0.750000 0.800590 0.301401 O\n0.250000 0.199410 0.698599 O\n0.939902 0.884715 0.141922 O\n0.439902 0.115285 0.858078 O\n0.060098 0.115285 0.858078 O\n0.560098 0.884715 0.141922 O\n0.250000 0.093525 0.129272 O\n0.750000 0.906475 0.870728 O\n0.933478 0.238410 0.018587 O\n0.433478 0.761590 0.981413 O\n0.066522 0.761590 0.981413 O\n0.566522 0.238410 0.018587 O\n0.074105 0.453145 0.145367 O\n0.574105 0.546855 0.854633 O\n0.925895 0.546855 0.854633 O\n0.425895 0.453145 0.145367 O\n0.996867 0.123116 0.286216 O\n0.496867 0.876884 0.713784 O\n0.003133 0.876884 0.713784 O\n0.503133 0.123116 0.286216 O\n0.750000 0.230651 0.177690 O\n0.250000 0.769349 0.822310 O\n0.750000 0.370270 0.363319 O\n0.250000 0.629730 0.636681 O\n0.750000 0.972267 0.443087 O\n0.250000 0.027733 0.556913 O\n0.250000 0.298225 0.391171 O\n0.750000 0.701775 0.608829 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Dy",
"Mo",
"H",
"Se",
"O"
],
"chemical_system": "Dy-H-Mo-O-Se",
"density": 4.886433436356867,
"density_atomic": 0.07323280240175785,
"volume": 710.064319466106,
"volume_molar": 8.223283231689418,
"formula_full": "Dy4 Mo6 H4 Se4 O34",
"formula_reduced": "Dy2Mo3H2Se2O17",
"formula_anonymous": "A2B2C2D3E17",
"energy": -391.5935793,
"energy_per_atom": -7.53064575576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.0235793,
"band_gap": 1.6412,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004732,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.179000Z",
"spacegroup": 11
},
{
"id": "mp-10904",
"created_at": "2022-09-04T14:39:07.777567Z",
"structure_string": "Al4 Pt4\n1.0\n4.917449 0.000000 0.000000\n0.000000 4.917449 0.000000\n0.000000 0.000000 4.917449\nAl Pt\n4 4\ndirect\n0.844017 0.844017 0.844017 Al\n0.655983 0.155983 0.344017 Al\n0.344017 0.655983 0.155983 Al\n0.155983 0.344017 0.655983 Al\n0.154867 0.154867 0.154867 Pt\n0.345133 0.845133 0.654867 Pt\n0.654867 0.345133 0.845133 Pt\n0.845133 0.654867 0.345133 Pt\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"Pt"
],
"chemical_system": "Al-Pt",
"density": 12.404254351104699,
"density_atomic": 0.06727758500661818,
"volume": 118.91033245638991,
"volume_molar": 8.951184498384707,
"formula_full": "Al4 Pt4",
"formula_reduced": "AlPt",
"formula_anonymous": "AB",
"energy": -47.59722495,
"energy_per_atom": -5.94965311875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.59722495,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.391000Z",
"spacegroup": 198
},
{
"id": "mp-1218988",
"created_at": "2022-09-04T14:39:07.792891Z",
"structure_string": "Sm1 Y1 Cu4\n1.0\n-2.173847 3.469638 3.699245\n2.173847 -3.469638 3.699245\n2.173847 3.469638 -3.699245\nSm Y Cu\n1 1 4\ndirect\n0.458449 0.458449 0.000000 Sm\n0.039210 0.539210 0.500000 Y\n0.639555 0.837347 0.802208 Cu\n0.863696 0.163823 0.699873 Cu\n0.463951 0.163823 0.300127 Cu\n0.035139 0.837347 0.197792 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"Y",
"Cu"
],
"chemical_system": "Cu-Sm-Y",
"density": 7.341856505295163,
"density_atomic": 0.053760713470544334,
"volume": 111.60566169359748,
"volume_molar": 11.201750072196402,
"formula_full": "Sm1 Y1 Cu4",
"formula_reduced": "SmYCu4",
"formula_anonymous": "ABC4",
"energy": -29.05478664,
"energy_per_atom": -4.84246444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.05478664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.845000Z",
"spacegroup": 44
},
{
"id": "mp-759312",
"created_at": "2022-09-04T14:39:07.692643Z",
"structure_string": "Mg2 Si2 H24 O12 F12\n1.0\n9.501418 0.000000 0.000000\n0.000000 6.630703 0.000000\n0.000000 1.555095 8.314194\nMg Si H O F\n2 2 24 12 12\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.435934 0.957087 0.819721 H\n0.064066 0.957087 0.319721 H\n0.976182 0.807845 0.739670 H\n0.671514 0.753518 0.704841 H\n0.523818 0.807845 0.239670 H\n0.732040 0.749081 0.530902 H\n0.275919 0.733860 0.521931 H\n0.828486 0.753518 0.204841 H\n0.396972 0.630658 0.638777 H\n0.767960 0.749081 0.030902 H\n0.224081 0.733860 0.021931 H\n0.103028 0.630658 0.138777 H\n0.896972 0.369342 0.861223 H\n0.775919 0.266140 0.978069 H\n0.232040 0.250919 0.969098 H\n0.603028 0.369342 0.361223 H\n0.171514 0.246482 0.795159 H\n0.724081 0.266140 0.478069 H\n0.267960 0.250919 0.469098 H\n0.476182 0.192155 0.760330 H\n0.328486 0.246482 0.295159 H\n0.023818 0.192155 0.260330 H\n0.935934 0.042913 0.680279 H\n0.564066 0.042913 0.180279 H\n0.961451 0.939133 0.774161 O\n0.538549 0.939133 0.274161 O\n0.671394 0.825932 0.592836 O\n0.376354 0.740292 0.546531 O\n0.828606 0.825932 0.092836 O\n0.123646 0.740292 0.046531 O\n0.876354 0.259708 0.953469 O\n0.171394 0.174068 0.907164 O\n0.623646 0.259708 0.453469 O\n0.328606 0.174068 0.407164 O\n0.461451 0.060867 0.725839 O\n0.038549 0.060867 0.225839 O\n0.407193 0.727573 0.967791 F\n0.092807 0.727573 0.467791 F\n0.647200 0.625495 0.911500 F\n0.852800 0.625495 0.411500 F\n0.946014 0.547336 0.683914 F\n0.446014 0.452664 0.816086 F\n0.553986 0.547336 0.183914 F\n0.053986 0.452664 0.316086 F\n0.147200 0.374505 0.588500 F\n0.352800 0.374505 0.088500 F\n0.907193 0.272427 0.532209 F\n0.592807 0.272427 0.032209 F\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Mg",
"Si",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mg-O-Si",
"density": 1.7402431541918686,
"density_atomic": 0.0992739242091086,
"volume": 523.8032082872865,
"volume_molar": 6.066185867010841,
"formula_full": "Mg2 Si2 H24 O12 F12",
"formula_reduced": "MgSiH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -281.83774638,
"energy_per_atom": -5.419956661153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.04974638,
"band_gap": 5.6666,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000524,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.566000Z",
"spacegroup": 14
},
{
"id": "mp-1021508",
"created_at": "2022-09-04T14:39:07.673339Z",
"structure_string": "Ce1 As12 Ru4\n1.0\n-4.294093 4.294093 4.294093\n4.294093 -4.294093 4.294093\n4.294093 4.294093 -4.294093\nCe As Ru\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.850014 0.653133 0.503147 As\n0.149986 0.346867 0.496853 As\n0.149986 0.653133 0.803119 As\n0.850014 0.346867 0.196881 As\n0.653133 0.503147 0.850014 As\n0.346867 0.496853 0.149986 As\n0.653133 0.803119 0.149986 As\n0.346867 0.196881 0.850014 As\n0.503147 0.850014 0.653133 As\n0.496853 0.149986 0.346867 As\n0.803119 0.149986 0.653133 As\n0.196881 0.850014 0.346867 As\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Ce",
"As",
"Ru"
],
"chemical_system": "As-Ce-Ru",
"density": 7.567946922726119,
"density_atomic": 0.05367531379058118,
"volume": 316.7191544762449,
"volume_molar": 11.21957252731842,
"formula_full": "Ce1 As12 Ru4",
"formula_reduced": "Ce(As3Ru)4",
"formula_anonymous": "AB4C12",
"energy": -107.13568674,
"energy_per_atom": -6.30209922,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.13568674,
"band_gap": 0.2381999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003778,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.345000Z",
"spacegroup": 204
},
{
"id": "mp-1186109",
"created_at": "2022-09-04T14:39:07.809593Z",
"structure_string": "Na1 Au3\n1.0\n-2.049983 2.049983 4.417304\n2.049983 -2.049983 4.417304\n2.049983 2.049983 -4.417304\nNa Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Au"
],
"chemical_system": "Au-Na",
"density": 13.728449386316031,
"density_atomic": 0.053869406688960904,
"volume": 74.2536487007512,
"volume_molar": 11.179148110487873,
"formula_full": "Na1 Au3",
"formula_reduced": "NaAu3",
"formula_anonymous": "AB3",
"energy": -11.92595154,
"energy_per_atom": -2.981487885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.92595154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.240000Z",
"spacegroup": 139
},
{
"id": "mp-1212407",
"created_at": "2022-09-04T14:39:07.786181Z",
"structure_string": "Hf6 Bi6\n1.0\n1.921971 -5.439362 0.000000\n1.921971 5.439362 0.000000\n0.000000 0.000000 14.352011\nHf Bi\n6 6\ndirect\n0.599098 0.400902 0.250000 Hf\n0.400902 0.599098 0.750000 Hf\n0.930616 0.069384 0.110557 Hf\n0.069384 0.930616 0.889443 Hf\n0.069384 0.930616 0.610557 Hf\n0.930616 0.069384 0.389443 Hf\n0.315587 0.684413 0.250000 Bi\n0.684413 0.315587 0.750000 Bi\n0.642042 0.357958 0.049874 Bi\n0.357958 0.642042 0.950126 Bi\n0.357958 0.642042 0.549874 Bi\n0.642042 0.357958 0.450126 Bi\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Hf",
"Bi"
],
"chemical_system": "Bi-Hf",
"density": 12.86474941743433,
"density_atomic": 0.03998929046486682,
"volume": 300.0803430244099,
"volume_molar": 15.059383875017337,
"formula_full": "Hf6 Bi6",
"formula_reduced": "HfBi",
"formula_anonymous": "AB",
"energy": -85.16079193,
"energy_per_atom": -7.096732660833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.16079193,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.798000Z",
"spacegroup": 63
},
{
"id": "mp-1245202",
"created_at": "2022-09-04T14:39:07.787324Z",
"structure_string": "In40 O60\n1.0\n11.483386 -0.049829 -0.627868\n-0.066072 11.701189 -0.206708\n-0.629939 -0.184232 11.073846\nIn O\n40 60\ndirect\n0.453403 0.922392 0.773193 In\n0.757523 0.757784 0.258609 In\n0.048196 0.613511 0.395554 In\n0.859319 0.263368 0.994008 In\n0.852619 0.619556 0.878079 In\n0.523881 0.790947 0.507036 In\n0.827968 0.434832 0.260139 In\n0.432703 0.215433 0.837441 In\n0.447942 0.407534 0.577835 In\n0.986110 0.861495 0.481860 In\n0.178207 0.022361 0.605663 In\n0.636177 0.601476 0.041416 In\n0.163465 0.247422 0.932911 In\n0.112816 0.153798 0.205858 In\n0.301486 0.611898 0.270497 In\n0.471537 0.109892 0.534495 In\n0.642540 0.986410 0.002162 In\n0.794686 0.599930 0.554261 In\n0.271444 0.683797 0.607967 In\n0.548787 0.654560 0.767568 In\n0.310593 0.703021 0.977721 In\n0.073799 0.782187 0.788148 In\n0.594925 0.278932 0.132051 In\n0.244553 0.885059 0.315109 In\n0.574334 0.544774 0.323869 In\n0.509400 0.866633 0.229044 In\n0.088196 0.469210 0.084341 In\n0.956978 0.805945 0.118363 In\n0.345349 0.303504 0.270933 In\n0.952534 0.116028 0.571430 In\n0.290401 0.984008 0.006299 In\n0.665359 0.286611 0.467192 In\n0.159675 0.460156 0.749079 In\n0.901281 0.351817 0.716217 In\n0.742792 0.873861 0.745747 In\n0.810503 0.113231 0.253710 In\n0.085110 0.327585 0.438592 In\n0.391517 0.445994 0.003279 In\n0.719175 0.980372 0.489233 In\n0.956933 0.981494 0.965575 In\n0.013016 0.155206 0.014204 O\n0.732458 0.165370 0.079347 O\n0.653364 0.461278 0.163640 O\n0.290489 0.358079 0.846529 O\n0.785973 0.998448 0.890707 O\n0.603785 0.823904 0.857230 O\n0.654499 0.834023 0.388684 O\n0.633009 0.461163 0.505598 O\n0.195923 0.642105 0.777162 O\n0.948103 0.765819 0.304504 O\n0.683142 0.561170 0.868035 O\n0.462778 0.608090 0.944965 O\n0.523066 0.337406 0.960816 O\n0.277856 0.122992 0.887849 O\n0.717931 0.940106 0.182196 O\n0.203247 0.003192 0.167213 O\n0.792211 0.280216 0.823162 O\n0.190788 0.306959 0.118951 O\n0.250416 0.425771 0.502960 O\n0.035056 0.632634 0.943081 O\n0.884164 0.528403 0.709906 O\n0.058826 0.661006 0.076070 O\n0.528993 0.066047 0.866339 O\n0.759752 0.593957 0.357638 O\n0.138738 0.844145 0.631410 O\n0.595493 0.949045 0.618912 O\n0.414744 0.467629 0.222935 O\n0.123485 0.966593 0.416895 O\n0.827133 0.242929 0.565220 O\n0.908915 0.416021 0.098088 O\n0.415796 0.550006 0.676414 O\n0.580508 0.697635 0.191816 O\n0.957945 0.691425 0.537100 O\n0.424172 0.776838 0.655522 O\n0.671237 0.710872 0.631309 O\n0.803763 0.690042 0.077477 O\n0.438760 0.207151 0.159019 O\n0.063982 0.321466 0.634870 O\n0.728922 0.281288 0.295133 O\n0.955769 0.454267 0.408990 O\n0.873199 0.019655 0.403802 O\n0.212163 0.719176 0.412124 O\n0.109679 0.928778 0.902199 O\n0.318741 0.769813 0.173535 O\n0.183210 0.518738 0.559251 O\n0.472760 0.957269 0.076514 O\n0.355477 0.032707 0.638760 O\n0.450849 0.641985 0.408448 O\n0.893776 0.780684 0.813331 O\n0.323077 0.848422 0.879917 O\n0.253112 0.548376 0.044604 O\n0.970570 0.214205 0.289878 O\n0.464698 0.287860 0.433449 O\n0.142022 0.518320 0.270593 O\n0.051938 0.387716 0.886237 O\n0.614056 0.113760 0.432385 O\n0.422243 0.916761 0.385999 O\n0.214700 0.225265 0.364580 O\n0.867376 0.945606 0.619027 O\n0.483194 0.251654 0.667703 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"In",
"O"
],
"chemical_system": "In-O",
"density": 6.217980686979476,
"density_atomic": 0.06743685567716853,
"volume": 1482.8686627786542,
"volume_molar": 8.930043815846028,
"formula_full": "In40 O60",
"formula_reduced": "In2O3",
"formula_anonymous": "A2B3",
"energy": -565.41087496,
"energy_per_atom": -5.6541087496,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.51087496,
"band_gap": 0.6920999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.701000Z",
"spacegroup": 1
},
{
"id": "mp-558909",
"created_at": "2022-09-04T14:39:07.892545Z",
"structure_string": "Rb4 V12 Cd12 O44\n1.0\n9.968229 0.000000 0.000000\n0.000000 8.568776 0.000000\n0.000000 1.864606 12.738654\nRb V Cd O\n4 12 12 44\ndirect\n0.747572 0.888623 0.509737 Rb\n0.247572 0.111377 0.990263 Rb\n0.252428 0.111377 0.490263 Rb\n0.752428 0.888623 0.009737 Rb\n0.675213 0.679163 0.784161 V\n0.431847 0.764436 0.149269 V\n0.068153 0.764436 0.649269 V\n0.567791 0.222452 0.605392 V\n0.568153 0.235564 0.850731 V\n0.324787 0.320837 0.215839 V\n0.824787 0.679163 0.284161 V\n0.432209 0.777548 0.394608 V\n0.175213 0.320837 0.715839 V\n0.067791 0.777548 0.894608 V\n0.932209 0.222452 0.105392 V\n0.931847 0.235564 0.350731 V\n0.895091 0.432576 0.846955 Cd\n0.645168 0.452376 0.067819 Cd\n0.375104 0.919686 0.761253 Cd\n0.124896 0.919686 0.261253 Cd\n0.875104 0.080314 0.738747 Cd\n0.854832 0.452376 0.567819 Cd\n0.354832 0.547624 0.932181 Cd\n0.604909 0.432576 0.346955 Cd\n0.145168 0.547624 0.432181 Cd\n0.624896 0.080314 0.238747 Cd\n0.395091 0.567424 0.653045 Cd\n0.104909 0.567424 0.153045 Cd\n0.007735 0.678934 0.282968 O\n0.769519 0.868799 0.266357 O\n0.269519 0.131201 0.233643 O\n0.256225 0.784195 0.396673 O\n0.495208 0.676023 0.507503 O\n0.730481 0.868799 0.766357 O\n0.258288 0.782513 0.149100 O\n0.498371 0.962070 0.376534 O\n0.510490 0.346350 0.944840 O\n0.732649 0.583387 0.907263 O\n0.983597 0.323401 0.216867 O\n0.992265 0.321066 0.717032 O\n0.504792 0.323977 0.492497 O\n0.232649 0.416613 0.592737 O\n0.741712 0.217487 0.850900 O\n0.489510 0.653650 0.055160 O\n0.483597 0.676599 0.283133 O\n0.267351 0.416613 0.092737 O\n0.260678 0.420159 0.312832 O\n0.743775 0.215805 0.603327 O\n0.010490 0.653650 0.555160 O\n0.516403 0.323401 0.716867 O\n0.998371 0.037930 0.123466 O\n0.004792 0.676023 0.007503 O\n0.758288 0.217487 0.350900 O\n0.997856 0.946227 0.627583 O\n0.239322 0.420159 0.812832 O\n0.002144 0.053773 0.372417 O\n0.001629 0.962070 0.876534 O\n0.016403 0.676599 0.783133 O\n0.739322 0.579841 0.687168 O\n0.497856 0.053773 0.872417 O\n0.756225 0.215805 0.103327 O\n0.507735 0.321066 0.217032 O\n0.995208 0.323977 0.992497 O\n0.243775 0.784195 0.896673 O\n0.767351 0.583387 0.407263 O\n0.501629 0.037930 0.623466 O\n0.989510 0.346350 0.444840 O\n0.760678 0.579841 0.187168 O\n0.502144 0.946227 0.127583 O\n0.230481 0.131201 0.733643 O\n0.492265 0.678934 0.782968 O\n0.241712 0.782513 0.649100 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"V",
"Cd",
"O"
],
"chemical_system": "Cd-O-Rb-V",
"density": 4.5876316713221215,
"density_atomic": 0.06617167961450585,
"volume": 1088.0787735697206,
"volume_molar": 9.100782683895869,
"formula_full": "Rb4 V12 Cd12 O44",
"formula_reduced": "RbV3Cd3O11",
"formula_anonymous": "AB3C3D11",
"energy": -492.9786697799999,
"energy_per_atom": -6.846925969166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.35066978,
"band_gap": 2.978,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041479,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.015000Z",
"spacegroup": 14
},
{
"id": "mp-1226870",
"created_at": "2022-09-04T14:39:07.794202Z",
"structure_string": "Ce1 Y1 Mg2 Ni8\n1.0\n8.196227 -2.472373 0.000000\n8.196227 2.472373 0.000000\n7.450442 0.000000 4.216833\nCe Y Mg Ni\n1 1 2 8\ndirect\n0.999884 0.999884 0.999884 Ce\n0.500006 0.500006 0.500006 Y\n0.125383 0.125383 0.125383 Mg\n0.624644 0.624644 0.624644 Mg\n0.563982 0.059663 0.563982 Ni\n0.063890 0.560576 0.063890 Ni\n0.059663 0.563982 0.563982 Ni\n0.560576 0.063890 0.063890 Ni\n0.812087 0.812087 0.812087 Ni\n0.312012 0.312012 0.312012 Ni\n0.563982 0.563982 0.059663 Ni\n0.063890 0.063890 0.560576 Ni\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ce",
"Y",
"Mg",
"Ni"
],
"chemical_system": "Ce-Mg-Ni-Y",
"density": 7.259879562722489,
"density_atomic": 0.07021612821045362,
"volume": 170.9009070399508,
"volume_molar": 8.576577651718821,
"formula_full": "Ce1 Y1 Mg2 Ni8",
"formula_reduced": "CeY(MgNi4)2",
"formula_anonymous": "ABC2D8",
"energy": -66.56916992,
"energy_per_atom": -5.547430826666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.56916992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0102464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.632000Z",
"spacegroup": 160
},
{
"id": "mp-1247386",
"created_at": "2022-09-04T14:39:07.946310Z",
"structure_string": "Rb12 B4 N8\n1.0\n6.902229 0.000000 0.015703\n0.000000 9.187251 0.000000\n-3.527305 0.000000 8.848101\nRb B N\n12 4 8\ndirect\n0.253256 0.046958 0.995544 Rb\n0.746744 0.546958 0.504456 Rb\n0.746744 0.953042 0.004456 Rb\n0.253256 0.453042 0.495544 Rb\n0.233324 0.461435 0.886208 Rb\n0.766675 0.961435 0.613792 Rb\n0.766675 0.538565 0.113792 Rb\n0.233324 0.038565 0.386208 Rb\n0.741677 0.295352 0.810626 Rb\n0.258323 0.795352 0.689374 Rb\n0.258323 0.704648 0.189374 Rb\n0.741677 0.204648 0.310626 Rb\n0.207505 0.174745 0.681225 B\n0.792495 0.674745 0.818775 B\n0.792495 0.825255 0.318775 B\n0.207505 0.325255 0.181225 B\n0.390138 0.099027 0.729213 N\n0.609862 0.599027 0.770787 N\n0.609862 0.900973 0.270787 N\n0.390138 0.400973 0.229213 N\n0.025427 0.251090 0.634049 N\n0.974573 0.751090 0.865951 N\n0.974573 0.748910 0.365951 N\n0.025427 0.248910 0.134049 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"B",
"N"
],
"chemical_system": "B-N-Rb",
"density": 3.4917859599867396,
"density_atomic": 0.04273586680271719,
"volume": 561.5891707729222,
"volume_molar": 14.091537648692567,
"formula_full": "Rb12 B4 N8",
"formula_reduced": "Rb3BN2",
"formula_anonymous": "AB2C3",
"energy": -116.4868633,
"energy_per_atom": -4.853619304166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.5988633,
"band_gap": 1.2192000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.873000Z",
"spacegroup": 14
}
]
}