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_gap_direct&page=28",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=26",
"results": [
{
"id": "mp-1183442",
"created_at": "2022-09-04T14:39:08.220450Z",
"structure_string": "Bi1 Pd2 Au1\n1.0\n0.000000 3.348941 3.348941\n3.348941 0.000000 3.348941\n3.348941 3.348941 0.000000\nBi Pd Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Bi",
"Pd",
"Au"
],
"chemical_system": "Au-Bi-Pd",
"density": 13.678477862075646,
"density_atomic": 0.053248515707789566,
"volume": 75.1194647743928,
"volume_molar": 11.309499767181377,
"formula_full": "Bi1 Pd2 Au1",
"formula_reduced": "BiPd2Au",
"formula_anonymous": "ABC2",
"energy": -18.38003676,
"energy_per_atom": -4.59500919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.38003676,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.029000Z",
"spacegroup": 225
},
{
"id": "mp-1218990",
"created_at": "2022-09-04T14:39:08.553453Z",
"structure_string": "Sm1 Y4 Se5\n1.0\n16.693003 -2.062771 0.000000\n16.693003 2.062771 0.000000\n16.438105 0.000000 3.563720\nSm Y Se\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Sm\n0.599772 0.599772 0.599772 Y\n0.200043 0.200043 0.200043 Y\n0.799957 0.799957 0.799957 Y\n0.400228 0.400228 0.400228 Y\n0.701341 0.701341 0.701341 Se\n0.100107 0.100107 0.100107 Se\n0.500000 0.500000 0.500000 Se\n0.298659 0.298659 0.298659 Se\n0.899893 0.899893 0.899893 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sm",
"Y",
"Se"
],
"chemical_system": "Se-Sm-Y",
"density": 6.0946730546354875,
"density_atomic": 0.04074562101597103,
"volume": 245.42514632628394,
"volume_molar": 14.779847772204787,
"formula_full": "Sm1 Y4 Se5",
"formula_reduced": "SmY4Se5",
"formula_anonymous": "AB4C5",
"energy": -68.12202916,
"energy_per_atom": -6.8122029159999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.76202916,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.573000Z",
"spacegroup": 166
},
{
"id": "mp-557626",
"created_at": "2022-09-04T14:39:07.799526Z",
"structure_string": "Gd8 Ti4 O20\n1.0\n3.770939 0.000000 0.000000\n0.000000 10.563077 0.000000\n0.000000 0.000000 11.417061\nGd Ti O\n8 4 20\ndirect\n0.750000 0.363214 0.443918 Gd\n0.250000 0.636786 0.556082 Gd\n0.750000 0.888075 0.722675 Gd\n0.750000 0.388075 0.777325 Gd\n0.250000 0.111925 0.277325 Gd\n0.250000 0.611925 0.222675 Gd\n0.750000 0.863214 0.056082 Gd\n0.250000 0.136786 0.943918 Gd\n0.250000 0.176912 0.620714 Ti\n0.750000 0.323088 0.120714 Ti\n0.750000 0.823088 0.379286 Ti\n0.250000 0.676912 0.879286 Ti\n0.750000 0.239381 0.270005 O\n0.250000 0.260619 0.770005 O\n0.250000 0.224119 0.459071 O\n0.750000 0.006483 0.895687 O\n0.750000 0.987906 0.344398 O\n0.250000 0.493517 0.395687 O\n0.750000 0.506483 0.604313 O\n0.750000 0.775881 0.540929 O\n0.250000 0.765165 0.382132 O\n0.750000 0.734835 0.882132 O\n0.750000 0.275881 0.959071 O\n0.750000 0.487906 0.155602 O\n0.250000 0.265165 0.117868 O\n0.250000 0.012094 0.655602 O\n0.750000 0.234835 0.617868 O\n0.250000 0.993517 0.104313 O\n0.750000 0.739381 0.229995 O\n0.250000 0.724119 0.040929 O\n0.250000 0.512094 0.844398 O\n0.250000 0.760619 0.729995 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Gd",
"Ti",
"O"
],
"chemical_system": "Gd-O-Ti",
"density": 6.4609233834758495,
"density_atomic": 0.07036483993871652,
"volume": 454.77258283924255,
"volume_molar": 8.558451586395872,
"formula_full": "Gd8 Ti4 O20",
"formula_reduced": "Gd2TiO5",
"formula_anonymous": "AB2C5",
"energy": -365.65820978,
"energy_per_atom": -11.426819055625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.91820978,
"band_gap": 2.8111000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.925000Z",
"spacegroup": 62
},
{
"id": "mp-1197290",
"created_at": "2022-09-04T14:39:08.210018Z",
"structure_string": "Tb12 Ga20\n1.0\n6.137740 0.000000 0.000000\n0.000000 9.735035 0.000000\n0.000000 0.000000 11.499997\nTb Ga\n12 20\ndirect\n0.848879 0.750000 0.073614 Tb\n0.651121 0.750000 0.573614 Tb\n0.151121 0.250000 0.926386 Tb\n0.348879 0.250000 0.426386 Tb\n0.889548 0.509210 0.351959 Tb\n0.610452 0.990790 0.851959 Tb\n0.110452 0.009210 0.648041 Tb\n0.389548 0.490790 0.148041 Tb\n0.110452 0.490790 0.648041 Tb\n0.389548 0.009210 0.148041 Tb\n0.889548 0.990790 0.351959 Tb\n0.610452 0.509210 0.851959 Tb\n0.874811 0.053251 0.090916 Ga\n0.625189 0.446749 0.590916 Ga\n0.125189 0.553251 0.909084 Ga\n0.374811 0.946749 0.409084 Ga\n0.125189 0.946749 0.909084 Ga\n0.374811 0.553251 0.409084 Ga\n0.874811 0.446749 0.090916 Ga\n0.625189 0.053251 0.590916 Ga\n0.175971 0.750000 0.252093 Ga\n0.324029 0.750000 0.752093 Ga\n0.824029 0.250000 0.747907 Ga\n0.675971 0.250000 0.247907 Ga\n0.370467 0.750000 0.004820 Ga\n0.129533 0.750000 0.504820 Ga\n0.629533 0.250000 0.995180 Ga\n0.870467 0.250000 0.495180 Ga\n0.602102 0.750000 0.298829 Ga\n0.897898 0.750000 0.798829 Ga\n0.397898 0.250000 0.701171 Ga\n0.102102 0.250000 0.201171 Ga\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Tb",
"Ga"
],
"chemical_system": "Ga-Tb",
"density": 7.9785709693421305,
"density_atomic": 0.04657000092999055,
"volume": 687.1376285370088,
"volume_molar": 12.93137350169519,
"formula_full": "Tb12 Ga20",
"formula_reduced": "Tb3Ga5",
"formula_anonymous": "A3B5",
"energy": -137.38248869,
"energy_per_atom": -4.2932027715625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.38248869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068722,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.854000Z",
"spacegroup": 62
},
{
"id": "mp-1223419",
"created_at": "2022-09-04T14:39:08.213615Z",
"structure_string": "K2 Si10 B2 O26\n1.0\n4.753619 0.000000 0.000000\n0.000000 8.745130 0.000000\n0.000000 0.000000 13.496715\nK Si B O\n2 10 2 26\ndirect\n0.522413 0.385440 0.500000 K\n0.477587 0.885440 0.000000 K\n0.421870 0.418457 0.000000 Si\n0.578130 0.918457 0.500000 Si\n0.362725 0.830970 0.705338 Si\n0.362725 0.830970 0.294662 Si\n0.637275 0.330970 0.794662 Si\n0.637275 0.330970 0.205338 Si\n0.863085 0.673222 0.800930 Si\n0.863085 0.673222 0.199070 Si\n0.136915 0.173222 0.699070 Si\n0.136915 0.173222 0.300930 Si\n0.076476 0.100272 0.500000 B\n0.923524 0.600272 0.000000 B\n0.102860 0.710918 0.717422 O\n0.102860 0.710918 0.282578 O\n0.897140 0.210918 0.782578 O\n0.897140 0.210918 0.217422 O\n0.503629 0.811475 0.596816 O\n0.503629 0.811475 0.403184 O\n0.496371 0.311475 0.903184 O\n0.496371 0.311475 0.096816 O\n0.615339 0.571620 0.000000 O\n0.384661 0.071620 0.500000 O\n0.599923 0.794504 0.790221 O\n0.599923 0.794504 0.209779 O\n0.400077 0.294504 0.709779 O\n0.400077 0.294504 0.290221 O\n0.992644 0.694440 0.911480 O\n0.992644 0.694440 0.088520 O\n0.007356 0.194440 0.588520 O\n0.007356 0.194440 0.411480 O\n0.749982 0.502803 0.773042 O\n0.749982 0.502803 0.226958 O\n0.250018 0.002803 0.726958 O\n0.250018 0.002803 0.273042 O\n0.087368 0.457664 0.000000 O\n0.912632 0.957664 0.500000 O\n0.969327 0.611681 0.500000 O\n0.030673 0.111681 0.000000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Si",
"B",
"O"
],
"chemical_system": "B-K-O-Si",
"density": 2.3577746916095026,
"density_atomic": 0.07129207804676453,
"volume": 561.0721569058728,
"volume_molar": 8.44713876350993,
"formula_full": "K2 Si10 B2 O26",
"formula_reduced": "KSi5BO13",
"formula_anonymous": "ABC5D13",
"energy": -313.51772033000003,
"energy_per_atom": -7.837943008250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.65572033,
"band_gap": 0.3198,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0006108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.746000Z",
"spacegroup": 31
},
{
"id": "mp-1189034",
"created_at": "2022-09-04T14:39:08.228952Z",
"structure_string": "Cs2 Te4 O12\n1.0\n0.000000 5.274826 5.274826\n5.274826 0.000000 5.274826\n5.274826 5.274826 0.000000\nCs Te O\n2 4 12\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Cs\n0.625000 0.125000 0.125000 Te\n0.125000 0.625000 0.125000 Te\n0.125000 0.125000 0.625000 Te\n0.125000 0.125000 0.125000 Te\n0.806687 0.193313 0.193313 O\n0.193313 0.806687 0.806687 O\n0.193313 0.193313 0.806687 O\n0.806687 0.806687 0.193313 O\n0.193313 0.806687 0.193313 O\n0.806687 0.193313 0.806687 O\n0.443313 0.056687 0.056687 O\n0.056687 0.443313 0.443313 O\n0.056687 0.056687 0.443313 O\n0.443313 0.443313 0.056687 O\n0.056687 0.443313 0.056687 O\n0.443313 0.056687 0.443313 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Te",
"O"
],
"chemical_system": "Cs-O-Te",
"density": 5.477235658721388,
"density_atomic": 0.061322251908368076,
"volume": 293.53129475572484,
"volume_molar": 9.820482080466805,
"formula_full": "Cs2 Te4 O12",
"formula_reduced": "Cs(TeO3)2",
"formula_anonymous": "AB2C6",
"energy": -103.35908736,
"energy_per_atom": -5.74217152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.11508736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011037,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.448000Z",
"spacegroup": 227
},
{
"id": "mp-26974",
"created_at": "2022-09-04T14:39:08.237949Z",
"structure_string": "Cr2 P4 O14\n1.0\n0.043313 -0.000470 4.800775\n6.675407 0.000123 -2.014417\n-0.000092 8.024498 -0.000790\nCr P O\n2 4 14\ndirect\n0.219723 0.727516 0.505195 Cr\n0.780234 0.272488 0.005168 Cr\n0.613000 0.491902 0.687933 P\n0.387015 0.508068 0.187867 P\n0.233812 0.103849 0.771145 P\n0.766171 0.896225 0.271102 P\n0.279475 0.511923 0.365612 O\n0.720600 0.488030 0.865613 O\n0.139804 0.913492 0.671752 O\n0.860130 0.086466 0.171741 O\n0.972350 0.171551 0.826344 O\n0.027723 0.828479 0.326322 O\n0.430185 0.093294 0.922905 O\n0.569855 0.906695 0.422921 O\n0.419056 0.269764 0.642149 O\n0.580889 0.730237 0.142136 O\n0.582001 0.366355 0.178696 O\n0.418042 0.633682 0.678780 O\n0.145052 0.460821 0.057911 O\n0.854887 0.539162 0.557907 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.909935417252013,
"density_atomic": 0.07756079209645542,
"volume": 257.8622453356045,
"volume_molar": 7.764413690503319,
"formula_full": "Cr2 P4 O14",
"formula_reduced": "CrP2O7",
"formula_anonymous": "AB2C7",
"energy": -159.36364994000002,
"energy_per_atom": -7.968182497000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.74764994,
"band_gap": 0.5948999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9993966,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.294000Z",
"spacegroup": 4
},
{
"id": "mp-697769",
"created_at": "2022-09-04T14:39:07.526809Z",
"structure_string": "Mo2 P8 O24\n1.0\n3.705359 7.634717 0.000000\n-3.705359 7.634717 0.000000\n0.000000 5.041999 8.174726\nMo P O\n2 8 24\ndirect\n0.856302 0.143698 0.250000 Mo\n0.143698 0.856302 0.750000 Mo\n0.439215 0.305788 0.131155 P\n0.969783 0.311684 0.827255 P\n0.560785 0.694212 0.868845 P\n0.694212 0.560785 0.368845 P\n0.688316 0.030217 0.672745 P\n0.030217 0.688316 0.172745 P\n0.305788 0.439215 0.631155 P\n0.311684 0.969783 0.327255 P\n0.517744 0.766697 0.278076 O\n0.142212 0.365065 0.694939 O\n0.001703 0.138578 0.790351 O\n0.792420 0.401512 0.276088 O\n0.857788 0.634935 0.305061 O\n0.029279 0.732809 0.001347 O\n0.732809 0.029279 0.501347 O\n0.598488 0.207580 0.223912 O\n0.138578 0.001703 0.290351 O\n0.766697 0.517744 0.778076 O\n0.207580 0.598488 0.723912 O\n0.492311 0.366609 0.951761 O\n0.233303 0.482256 0.221924 O\n0.507689 0.633391 0.048239 O\n0.998297 0.861422 0.209649 O\n0.267191 0.970721 0.498653 O\n0.634935 0.857788 0.805061 O\n0.482256 0.233303 0.721924 O\n0.633391 0.507689 0.548239 O\n0.861422 0.998297 0.709649 O\n0.401512 0.792420 0.776088 O\n0.970721 0.267191 0.998653 O\n0.366609 0.492311 0.451761 O\n0.365065 0.142212 0.194939 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 2.957116045845356,
"density_atomic": 0.0735110254914381,
"volume": 462.51565357308215,
"volume_molar": 8.192159910354405,
"formula_full": "Mo2 P8 O24",
"formula_reduced": "Mo(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -266.90567947,
"energy_per_atom": -7.850167043235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.01367947,
"band_gap": 1.7120000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.560000Z",
"spacegroup": 15
},
{
"id": "mp-1217982",
"created_at": "2022-09-04T14:39:08.359918Z",
"structure_string": "Sr1 Nd1 Mn1 O4\n1.0\n-1.928475 1.928475 6.400513\n1.928475 -1.928475 6.400513\n1.928475 1.928475 -6.400513\nSr Nd Mn O\n1 1 1 4\ndirect\n0.645301 0.645301 0.000000 Sr\n0.358566 0.358566 0.000000 Nd\n0.002721 0.002721 0.000000 Mn\n0.832681 0.832681 0.000000 O\n0.177260 0.177260 0.000000 O\n0.991735 0.491735 0.500000 O\n0.491735 0.991735 0.500000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Sr",
"Nd",
"Mn",
"O"
],
"chemical_system": "Mn-Nd-O-Sr",
"density": 6.117908324209578,
"density_atomic": 0.07351826312439624,
"volume": 95.21443655647417,
"volume_molar": 8.191353418959675,
"formula_full": "Sr1 Nd1 Mn1 O4",
"formula_reduced": "SrNdMnO4",
"formula_anonymous": "ABCD4",
"energy": -56.27540006,
"energy_per_atom": -8.039342865714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.85940006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000728,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.568000Z",
"spacegroup": 107
},
{
"id": "mp-973019",
"created_at": "2022-09-04T14:39:08.439291Z",
"structure_string": "Li1 Sm1 Cu2 P2\n1.0\n2.006087 -3.474644 0.000000\n2.006087 3.474644 0.000000\n0.000000 0.000000 6.665713\nLi Sm Cu P\n1 1 2 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.659291 Cu\n0.666667 0.333333 0.340709 Cu\n0.333333 0.666667 0.267351 P\n0.666667 0.333333 0.732649 P\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Li",
"Sm",
"Cu",
"P"
],
"chemical_system": "Cu-Li-P-Sm",
"density": 6.188932161933015,
"density_atomic": 0.06456758836479382,
"volume": 92.9258804913266,
"volume_molar": 9.326878876095112,
"formula_full": "Li1 Sm1 Cu2 P2",
"formula_reduced": "LiSm(CuP)2",
"formula_anonymous": "ABC2D2",
"energy": -30.45395972,
"energy_per_atom": -5.075659953333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.45395972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.399000Z",
"spacegroup": 164
},
{
"id": "mp-1038085",
"created_at": "2022-09-04T14:39:08.224427Z",
"structure_string": "Sr1 Mg30 Mn1 O32\n1.0\n8.636140 0.000000 0.000000\n0.000000 8.636140 0.000000\n0.000000 0.000000 8.600862\nSr Mg Mn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256840 0.000000 0.245105 Mg\n0.256840 0.000000 0.754895 Mg\n0.743160 0.000000 0.245105 Mg\n0.743160 0.000000 0.754895 Mg\n0.250329 0.500000 0.249463 Mg\n0.250329 0.500000 0.750537 Mg\n0.749671 0.500000 0.249463 Mg\n0.749671 0.500000 0.750537 Mg\n0.000000 0.256840 0.245105 Mg\n0.000000 0.256840 0.754895 Mg\n0.500000 0.250329 0.249463 Mg\n0.500000 0.250329 0.750537 Mg\n0.000000 0.743160 0.245105 Mg\n0.000000 0.743160 0.754895 Mg\n0.500000 0.749671 0.249463 Mg\n0.500000 0.749671 0.750537 Mg\n0.249841 0.249841 0.000000 Mg\n0.254928 0.254928 0.500000 Mg\n0.750159 0.249841 0.000000 Mg\n0.745072 0.254928 0.500000 Mg\n0.249841 0.750159 0.000000 Mg\n0.254928 0.745072 0.500000 Mg\n0.750159 0.750159 0.000000 Mg\n0.745072 0.745072 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.261637 0.000000 O\n0.000000 0.269923 0.500000 O\n0.500000 0.251397 0.000000 O\n0.500000 0.253450 0.500000 O\n0.000000 0.738363 0.000000 O\n0.000000 0.730077 0.500000 O\n0.500000 0.748603 0.000000 O\n0.500000 0.746550 0.500000 O\n0.248946 0.248946 0.250480 O\n0.248946 0.248946 0.749520 O\n0.751054 0.248946 0.250480 O\n0.751054 0.248946 0.749520 O\n0.248946 0.751054 0.250480 O\n0.248946 0.751054 0.749520 O\n0.751054 0.751054 0.250480 O\n0.751054 0.751054 0.749520 O\n0.000000 0.000000 0.233948 O\n0.000000 0.000000 0.766052 O\n0.500000 0.000000 0.247791 O\n0.500000 0.000000 0.752209 O\n0.000000 0.500000 0.247791 O\n0.000000 0.500000 0.752209 O\n0.500000 0.500000 0.249819 O\n0.500000 0.500000 0.750181 O\n0.261637 0.000000 0.000000 O\n0.269923 0.000000 0.500000 O\n0.738363 0.000000 0.000000 O\n0.730077 0.000000 0.500000 O\n0.251397 0.500000 0.000000 O\n0.253450 0.500000 0.500000 O\n0.748603 0.500000 0.000000 O\n0.746550 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O-Sr",
"density": 3.58184022701639,
"density_atomic": 0.0997696954187809,
"volume": 641.4773517285137,
"volume_molar": 6.03604204134553,
"formula_full": "Sr1 Mg30 Mn1 O32",
"formula_reduced": "SrMg30MnO32",
"formula_anonymous": "ABC30D32",
"energy": -407.76663928,
"energy_per_atom": -6.37135373875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.11463928,
"band_gap": 2.1231,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0013543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.873000Z",
"spacegroup": 123
},
{
"id": "mp-2086",
"created_at": "2022-09-04T14:39:08.352142Z",
"structure_string": "Pu1 S1\n1.0\n0.000000 2.807918 2.807918\n2.807918 0.000000 2.807918\n2.807918 2.807918 0.000000\nPu S\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 S\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pu",
"S"
],
"chemical_system": "Pu-S",
"density": 10.353261624506704,
"density_atomic": 0.045169651241143964,
"volume": 44.27751698419684,
"volume_molar": 13.332271989106204,
"formula_full": "Pu1 S1",
"formula_reduced": "PuS",
"formula_anonymous": "AB",
"energy": -22.45499752,
"energy_per_atom": -11.22749876,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.95199752,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6127769,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.698000Z",
"spacegroup": 225
}
]
}