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=-decomposes_to&page=14",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12",
"results": [
{
"id": "mp-864610",
"created_at": "2022-09-04T14:46:36.373503Z",
"structure_string": "Nd2 Mg1 Al1\n1.0\n0.000000 3.793454 3.793454\n3.793454 0.000000 3.793454\n3.793454 3.793454 0.000000\nNd Mg Al\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Al"
],
"chemical_system": "Al-Mg-Nd",
"density": 5.167736416377842,
"density_atomic": 0.03663747451323023,
"volume": 109.17783098165108,
"volume_molar": 16.437106651074796,
"formula_full": "Nd2 Mg1 Al1",
"formula_reduced": "Nd2MgAl",
"formula_anonymous": "ABC2",
"energy": -15.89405044,
"energy_per_atom": -3.97351261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.89405044,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.947000Z",
"spacegroup": 225
},
{
"id": "mp-1227226",
"created_at": "2022-09-04T14:46:36.373775Z",
"structure_string": "Ca1 Er1 Al4\n1.0\n0.000000 3.952507 3.952507\n3.952507 0.000000 3.952507\n3.952507 3.952507 0.000000\nCa Er Al\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Er\n0.625165 0.625165 0.124506 Al\n0.625165 0.124506 0.625165 Al\n0.124506 0.625165 0.625165 Al\n0.625165 0.625165 0.625165 Al\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"Er",
"Al"
],
"chemical_system": "Al-Ca-Er",
"density": 4.2391069644713015,
"density_atomic": 0.04858512355016506,
"volume": 123.49459179217455,
"volume_molar": 12.395030247853597,
"formula_full": "Ca1 Er1 Al4",
"formula_reduced": "CaErAl4",
"formula_anonymous": "ABC4",
"energy": -23.91718036,
"energy_per_atom": -3.9861967266666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.91718036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.141000Z",
"spacegroup": 216
},
{
"id": "mp-1210686",
"created_at": "2022-09-04T14:46:36.376974Z",
"structure_string": "Mg1 Sb2 F12\n1.0\n5.913557 0.000000 0.000000\n0.000000 5.913557 0.000000\n0.000000 0.000000 7.311176\nMg Sb F\n1 2 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.222297 Sb\n0.500000 0.000000 0.777703 Sb\n0.249007 0.209408 0.799365 F\n0.750993 0.790592 0.799365 F\n0.209408 0.750993 0.200635 F\n0.790592 0.249007 0.200635 F\n0.000000 0.500000 0.479676 F\n0.500000 0.000000 0.520324 F\n0.000000 0.500000 0.963077 F\n0.500000 0.000000 0.036923 F\n0.209408 0.249007 0.200635 F\n0.790592 0.750993 0.200635 F\n0.249007 0.790592 0.799365 F\n0.750993 0.209408 0.799365 F\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"F"
],
"chemical_system": "F-Mg-Sb",
"density": 3.2201486536851944,
"density_atomic": 0.05866869739744757,
"volume": 255.67296813125748,
"volume_molar": 10.264657350756178,
"formula_full": "Mg1 Sb2 F12",
"formula_reduced": "MgSb2F12",
"formula_anonymous": "AB2C12",
"energy": -73.73497016,
"energy_per_atom": -4.915664677333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.19097016,
"band_gap": 4.2356,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.93e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.452000Z",
"spacegroup": 115
},
{
"id": "mp-579616",
"created_at": "2022-09-04T14:46:36.384634Z",
"structure_string": "La8 Si16 C4 N24\n1.0\n5.249704 0.000000 0.000000\n0.000000 11.606973 0.000000\n0.000000 0.000000 13.534685\nLa Si C N\n8 16 4 24\ndirect\n0.250000 0.914840 0.861489 La\n0.750000 0.076306 0.587011 La\n0.250000 0.423694 0.087011 La\n0.750000 0.576306 0.912989 La\n0.250000 0.414840 0.638511 La\n0.250000 0.923694 0.412989 La\n0.750000 0.585160 0.361489 La\n0.750000 0.085160 0.138511 La\n0.250000 0.164644 0.999726 Si\n0.250000 0.664644 0.500274 Si\n0.006416 0.300139 0.316763 Si\n0.750000 0.473830 0.700581 Si\n0.993584 0.199861 0.816763 Si\n0.250000 0.526170 0.299419 Si\n0.993584 0.699861 0.683237 Si\n0.750000 0.835356 0.000274 Si\n0.493584 0.800139 0.183237 Si\n0.750000 0.973830 0.799419 Si\n0.506416 0.199861 0.816763 Si\n0.750000 0.335356 0.499726 Si\n0.250000 0.026170 0.200581 Si\n0.006416 0.800139 0.183237 Si\n0.493584 0.300139 0.316763 Si\n0.506416 0.699861 0.683237 Si\n0.250000 0.196305 0.529194 C\n0.750000 0.303695 0.029194 C\n0.250000 0.696305 0.970806 C\n0.750000 0.803695 0.470806 C\n0.750000 0.213519 0.285036 N\n0.500513 0.062913 0.769895 N\n0.999487 0.562913 0.730105 N\n0.499487 0.437087 0.269895 N\n0.750000 0.713519 0.214964 N\n0.981292 0.244121 0.041396 N\n0.499487 0.937087 0.230105 N\n0.999487 0.062913 0.769895 N\n0.000513 0.437087 0.269895 N\n0.518708 0.744121 0.458604 N\n0.018708 0.255879 0.541396 N\n0.518708 0.244121 0.041396 N\n0.250000 0.786481 0.714964 N\n0.250000 0.286481 0.785036 N\n0.250000 0.083044 0.519448 N\n0.018708 0.755879 0.958604 N\n0.981292 0.744121 0.458604 N\n0.750000 0.916956 0.480552 N\n0.500513 0.562913 0.730105 N\n0.481292 0.255879 0.541396 N\n0.481292 0.755879 0.958604 N\n0.250000 0.583044 0.980552 N\n0.750000 0.416956 0.019448 N\n0.000513 0.937087 0.230105 N\n",
"nsites": 52,
"nelements": 4,
"elements": [
"La",
"Si",
"C",
"N"
],
"chemical_system": "C-La-N-Si",
"density": 3.9158453319886624,
"density_atomic": 0.06305236776679142,
"volume": 824.7112970020372,
"volume_molar": 9.551014455593144,
"formula_full": "La8 Si16 C4 N24",
"formula_reduced": "La2Si4CN6",
"formula_anonymous": "AB2C4D6",
"energy": -392.13059407,
"energy_per_atom": -7.540972962884615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.46659407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001436,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.438000Z",
"spacegroup": 62
},
{
"id": "mp-1203810",
"created_at": "2022-09-04T14:46:36.386328Z",
"structure_string": "Pr4 H4 S4 O20\n1.0\n4.558186 0.000000 0.000000\n0.000000 12.632055 0.000000\n-2.619537 0.000000 6.674542\nPr H S O\n4 4 4 20\ndirect\n0.338949 0.934453 0.698325 Pr\n0.338949 0.565547 0.198325 Pr\n0.661051 0.065547 0.301675 Pr\n0.661051 0.434453 0.801675 Pr\n0.306282 0.152212 0.537158 H\n0.306282 0.347788 0.037158 H\n0.693718 0.847788 0.462842 H\n0.693718 0.652212 0.962842 H\n0.095142 0.854944 0.112220 S\n0.095142 0.645056 0.612220 S\n0.904858 0.145056 0.887780 S\n0.904858 0.354944 0.387780 S\n0.804834 0.834851 0.939610 O\n0.804834 0.665149 0.439610 O\n0.195166 0.165149 0.060390 O\n0.195166 0.334851 0.560390 O\n0.302502 0.930481 0.050384 O\n0.302502 0.569519 0.550384 O\n0.697498 0.069519 0.949616 O\n0.697498 0.430481 0.449616 O\n0.270873 0.755506 0.182513 O\n0.270873 0.744494 0.682513 O\n0.729127 0.244494 0.817487 O\n0.729127 0.255506 0.317487 O\n0.029400 0.905321 0.280788 O\n0.029400 0.594679 0.780788 O\n0.970600 0.094679 0.719212 O\n0.970600 0.405321 0.219212 O\n0.266293 0.085018 0.462702 O\n0.266293 0.414982 0.962702 O\n0.733707 0.914982 0.537298 O\n0.733707 0.585018 0.037298 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Pr",
"H",
"S",
"O"
],
"chemical_system": "H-O-Pr-S",
"density": 4.389519327254038,
"density_atomic": 0.08326499441655293,
"volume": 384.3151641842717,
"volume_molar": 7.232500046625609,
"formula_full": "Pr4 H4 S4 O20",
"formula_reduced": "PrHSO5",
"formula_anonymous": "ABCD5",
"energy": -228.82718164,
"energy_per_atom": -7.15084942625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.08718164,
"band_gap": 5.622,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0375103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.343000Z",
"spacegroup": 14
},
{
"id": "mp-976365",
"created_at": "2022-09-04T14:46:36.428372Z",
"structure_string": "Nd3 Au1\n1.0\n-2.350293 2.350293 5.220632\n2.350293 -2.350293 5.220632\n2.350293 2.350293 -5.220632\nNd Au\n3 1\ndirect\n0.750000 0.250000 0.500000 Nd\n0.250000 0.750000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Au"
],
"chemical_system": "Au-Nd",
"density": 9.064640380232756,
"density_atomic": 0.03467631222905933,
"volume": 115.35252000205297,
"volume_molar": 17.366727811826962,
"formula_full": "Nd3 Au1",
"formula_reduced": "Nd3Au",
"formula_anonymous": "AB3",
"energy": -18.40805274,
"energy_per_atom": -4.602013185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.40805274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0078959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.106000Z",
"spacegroup": 139
},
{
"id": "mp-768074",
"created_at": "2022-09-04T14:46:36.443820Z",
"structure_string": "Li4 Ta4 W4 O24\n1.0\n7.443514 0.000000 0.000000\n0.000000 7.443514 0.000000\n0.000000 0.000000 10.448116\nLi Ta W O\n4 4 4 24\ndirect\n0.500000 0.137125 0.000000 Li\n0.862875 0.500000 0.250000 Li\n0.500000 0.862875 0.500000 Li\n0.137125 0.500000 0.750000 Li\n0.500000 0.741223 0.000000 Ta\n0.258777 0.500000 0.250000 Ta\n0.500000 0.258777 0.500000 Ta\n0.741223 0.500000 0.750000 Ta\n0.000000 0.747881 0.000000 W\n0.252119 0.000000 0.250000 W\n0.000000 0.252119 0.500000 W\n0.747881 0.000000 0.750000 W\n0.559811 0.559811 0.875000 O\n0.929035 0.929035 0.875000 O\n0.565093 0.946496 0.878996 O\n0.946496 0.565093 0.871004 O\n0.743074 0.244986 0.809469 O\n0.256926 0.244986 0.190531 O\n0.440189 0.559811 0.125000 O\n0.053504 0.565093 0.128996 O\n0.070965 0.929035 0.125000 O\n0.434907 0.946496 0.121004 O\n0.755014 0.743074 0.059469 O\n0.755014 0.256926 0.440531 O\n0.440189 0.440189 0.375000 O\n0.070965 0.070965 0.375000 O\n0.053504 0.434907 0.371004 O\n0.434907 0.053504 0.378996 O\n0.256926 0.755014 0.309469 O\n0.743074 0.755014 0.690531 O\n0.565093 0.053504 0.621004 O\n0.929035 0.070965 0.625000 O\n0.559811 0.440189 0.625000 O\n0.946496 0.434907 0.628996 O\n0.244986 0.256926 0.559469 O\n0.244986 0.743074 0.940531 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Ta",
"W",
"O"
],
"chemical_system": "Li-O-Ta-W",
"density": 5.36668280943975,
"density_atomic": 0.06218827293983007,
"volume": 578.8872772657894,
"volume_molar": 9.683724077410368,
"formula_full": "Li4 Ta4 W4 O24",
"formula_reduced": "LiTaWO6",
"formula_anonymous": "ABCD6",
"energy": -321.60015055,
"energy_per_atom": -8.933337515277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.36015055,
"band_gap": 3.2939,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.075000Z",
"spacegroup": 91
},
{
"id": "mp-697888",
"created_at": "2022-09-04T14:46:36.477895Z",
"structure_string": "Na4 Cd2 H8 Se4 O20\n1.0\n13.593480 0.000000 0.000000\n0.000000 5.924118 0.000000\n0.000000 1.735468 5.844422\nNa Cd H Se O\n4 2 8 4 20\ndirect\n0.621630 0.251946 0.577227 Na\n0.121630 0.248054 0.422773 Na\n0.378370 0.748054 0.422773 Na\n0.878370 0.751946 0.577227 Na\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Cd\n0.706999 0.496648 0.900819 H\n0.206999 0.003352 0.099181 H\n0.293001 0.503352 0.099181 H\n0.793001 0.996648 0.900819 H\n0.657068 0.676209 0.685248 H\n0.157068 0.823791 0.314752 H\n0.342932 0.323791 0.314752 H\n0.842932 0.176209 0.685248 H\n0.619550 0.925514 0.236071 Se\n0.119550 0.574486 0.763929 Se\n0.380450 0.074486 0.763929 Se\n0.880450 0.425514 0.236071 Se\n0.673429 0.987885 0.980762 O\n0.173429 0.512115 0.019238 O\n0.326571 0.012115 0.019238 O\n0.826571 0.487885 0.980762 O\n0.555512 0.671007 0.287936 O\n0.055512 0.828993 0.712064 O\n0.444488 0.328993 0.712064 O\n0.944488 0.171007 0.287936 O\n0.540251 0.140299 0.252079 O\n0.040251 0.359701 0.747921 O\n0.459749 0.859701 0.747921 O\n0.959749 0.640299 0.252079 O\n0.698950 0.903915 0.451157 O\n0.198950 0.596085 0.548843 O\n0.301050 0.096085 0.548843 O\n0.801050 0.403915 0.451157 O\n0.646487 0.522200 0.803683 O\n0.146487 0.977800 0.196317 O\n0.353513 0.477800 0.196317 O\n0.853513 0.022200 0.803683 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Na",
"Cd",
"H",
"Se",
"O"
],
"chemical_system": "Cd-H-Na-O-Se",
"density": 3.38944491605737,
"density_atomic": 0.08073980137857367,
"volume": 470.6476774921105,
"volume_molar": 7.458701479538352,
"formula_full": "Na4 Cd2 H8 Se4 O20",
"formula_reduced": "Na2CdH4(SeO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -203.19858414,
"energy_per_atom": -5.347331161578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.45858414,
"band_gap": 2.8694,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.018000Z",
"spacegroup": 14
},
{
"id": "mp-1080718",
"created_at": "2022-09-04T14:46:36.520074Z",
"structure_string": "Dy2 Ni4 Sb4\n1.0\n4.407712 0.000000 0.000000\n0.000000 4.407712 0.000000\n0.000000 0.000000 9.901335\nDy Ni Sb\n2 4 4\ndirect\n0.000000 0.500000 0.241337 Dy\n0.500000 0.000000 0.758663 Dy\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.624806 Ni\n0.500000 0.000000 0.375194 Ni\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.873013 Sb\n0.500000 0.000000 0.126987 Sb\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Dy",
"Ni",
"Sb"
],
"chemical_system": "Dy-Ni-Sb",
"density": 9.036458932466141,
"density_atomic": 0.0519852127275347,
"volume": 192.36239452192063,
"volume_molar": 11.584334167416591,
"formula_full": "Dy2 Ni4 Sb4",
"formula_reduced": "Dy(NiSb)2",
"formula_anonymous": "AB2C2",
"energy": -55.21261932,
"energy_per_atom": -5.521261932,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.44461932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045304,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.546000Z",
"spacegroup": 129
},
{
"id": "mp-23440",
"created_at": "2022-09-04T14:46:36.640651Z",
"structure_string": "Y6 C2 I7\n1.0\n1.966749 10.947337 0.000000\n-1.966749 10.947337 0.000000\n0.000000 6.925009 10.915877\nY C I\n6 2 7\ndirect\n0.237618 0.237618 0.806829 Y\n0.308153 0.308153 0.375578 Y\n0.136764 0.136764 0.445878 Y\n0.863236 0.863236 0.554122 Y\n0.691847 0.691847 0.624422 Y\n0.762382 0.762382 0.193171 Y\n0.280926 0.280926 0.594858 C\n0.719074 0.719074 0.405142 C\n0.159271 0.159271 0.179088 I\n0.840729 0.840729 0.820912 I\n0.058805 0.058805 0.720273 I\n0.941195 0.941195 0.279727 I\n0.500000 0.500000 0.500000 I\n0.386811 0.386811 0.074240 I\n0.613189 0.613189 0.925760 I\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Y",
"C",
"I"
],
"chemical_system": "C-I-Y",
"density": 5.107490830237142,
"density_atomic": 0.031911351997992714,
"volume": 470.0521620313526,
"volume_molar": 18.87146856196755,
"formula_full": "Y6 C2 I7",
"formula_reduced": "Y6C2I7",
"formula_anonymous": "A2B6C7",
"energy": -86.93001684000001,
"energy_per_atom": -5.795334456000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.27701684,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0002739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.017000Z",
"spacegroup": 12
},
{
"id": "mp-2669",
"created_at": "2022-09-04T14:46:36.387922Z",
"structure_string": "Mo16 O46\n1.0\n13.697580 0.000000 0.000000\n0.000000 4.077513 0.000000\n-4.915026 0.000000 16.642189\nMo O\n16 46\ndirect\n0.053770 0.584579 0.596989 Mo\n0.946230 0.584579 0.903011 Mo\n0.946230 0.415421 0.403011 Mo\n0.053770 0.415421 0.096989 Mo\n0.185010 0.419667 0.920416 Mo\n0.814990 0.419667 0.579584 Mo\n0.814990 0.580333 0.079584 Mo\n0.185010 0.580333 0.420416 Mo\n0.314667 0.573337 0.753614 Mo\n0.685333 0.573337 0.746386 Mo\n0.685333 0.426663 0.246386 Mo\n0.314667 0.426663 0.253614 Mo\n0.435911 0.425356 0.583117 Mo\n0.564089 0.425356 0.916883 Mo\n0.564089 0.574644 0.416883 Mo\n0.435911 0.574644 0.083117 Mo\n0.238392 0.485854 0.836577 O\n0.761608 0.485854 0.663423 O\n0.761608 0.514146 0.163423 O\n0.238392 0.514146 0.336577 O\n0.300030 0.503694 0.504327 O\n0.699970 0.503694 0.995673 O\n0.699970 0.496306 0.495673 O\n0.300030 0.496306 0.004327 O\n0.369994 0.504974 0.669827 O\n0.630006 0.504974 0.830173 O\n0.630006 0.495026 0.330173 O\n0.369994 0.495026 0.169827 O\n0.434311 0.504782 0.834694 O\n0.565689 0.504782 0.665306 O\n0.565689 0.495218 0.165306 O\n0.434029 0.998036 0.584574 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.173453 0.490861 0.172749 O\n0.826547 0.490861 0.327251 O\n0.826547 0.509139 0.827251 O\n0.173453 0.509139 0.672749 O\n0.088845 0.501588 0.495534 O\n0.911155 0.501588 0.004466 O\n0.911155 0.498412 0.504466 O\n0.088845 0.498412 0.995534 O\n0.043203 0.489899 0.348037 O\n0.956797 0.489899 0.151963 O\n0.956797 0.510101 0.651963 O\n0.043203 0.510101 0.848037 O\n0.306957 0.998923 0.254043 O\n0.693043 0.998923 0.245957 O\n0.693043 0.001077 0.745957 O\n0.306957 0.001077 0.754043 O\n0.180054 0.007915 0.423029 O\n0.819946 0.007915 0.076971 O\n0.819946 0.992085 0.576971 O\n0.180054 0.992085 0.923029 O\n0.053030 0.987665 0.092974 O\n0.946970 0.987665 0.407026 O\n0.946970 0.012335 0.907026 O\n0.053030 0.012335 0.592974 O\n0.434029 0.001964 0.084574 O\n0.565971 0.001964 0.415426 O\n0.565971 0.998036 0.915426 O\n0.434311 0.495218 0.334694 O\n",
"nsites": 62,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 4.057130275326569,
"density_atomic": 0.06670248897378489,
"volume": 929.5005471889806,
"volume_molar": 9.028359889788812,
"formula_full": "Mo16 O46",
"formula_reduced": "Mo8O23",
"formula_anonymous": "A8B23",
"energy": -520.87605001,
"energy_per_atom": -8.401226613064516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.04205001,
"band_gap": 0.3370999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0273201,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.296000Z",
"spacegroup": 13
},
{
"id": "mp-1195186",
"created_at": "2022-09-04T14:46:35.894730Z",
"structure_string": "Rb2 La4 C12 N12 Cl2 O12\n1.0\n3.420063 -5.923723 0.000000\n3.420063 5.923723 0.000000\n0.000000 0.000000 14.727587\nRb La C N Cl O\n2 4 12 12 2 12\ndirect\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.750000 Rb\n0.333333 0.666667 0.052156 La\n0.666667 0.333333 0.552156 La\n0.666667 0.333333 0.947844 La\n0.333333 0.666667 0.447844 La\n0.955391 0.167424 0.096989 C\n0.832576 0.787967 0.096989 C\n0.212033 0.044609 0.096989 C\n0.044609 0.832576 0.596989 C\n0.167424 0.212033 0.596989 C\n0.787967 0.955391 0.596989 C\n0.044609 0.832576 0.903011 C\n0.167424 0.212033 0.903011 C\n0.787967 0.955391 0.903011 C\n0.955391 0.167424 0.403011 C\n0.832576 0.787967 0.403011 C\n0.212033 0.044609 0.403011 C\n0.175306 0.220779 0.100571 N\n0.779221 0.954527 0.100571 N\n0.045473 0.824694 0.100571 N\n0.824694 0.779221 0.600571 N\n0.220779 0.045473 0.600571 N\n0.954527 0.175306 0.600571 N\n0.824694 0.779221 0.899429 N\n0.220779 0.045473 0.899429 N\n0.954527 0.175306 0.899429 N\n0.175306 0.220779 0.399429 N\n0.779221 0.954527 0.399429 N\n0.045473 0.824694 0.399429 N\n0.333333 0.666667 0.250000 Cl\n0.666667 0.333333 0.750000 Cl\n0.922022 0.336619 0.083094 O\n0.663381 0.585404 0.083094 O\n0.414596 0.077978 0.083094 O\n0.077978 0.663381 0.583094 O\n0.336619 0.414596 0.583094 O\n0.585404 0.922022 0.583094 O\n0.077978 0.663381 0.916906 O\n0.336619 0.414596 0.916906 O\n0.585404 0.922022 0.916906 O\n0.922022 0.336619 0.416906 O\n0.663381 0.585404 0.416906 O\n0.414596 0.077978 0.416906 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Rb",
"La",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-La-N-O-Rb",
"density": 3.6220789357070333,
"density_atomic": 0.07373305619419832,
"volume": 596.7472700997594,
"volume_molar": 8.167491042469296,
"formula_full": "Rb2 La4 C12 N12 Cl2 O12",
"formula_reduced": "RbLa2C6N6ClO6",
"formula_anonymous": "ABC2D6E6F6",
"energy": -365.82450552,
"energy_per_atom": -8.314193307272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.02050552,
"band_gap": 4.103999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0124171,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.652000Z",
"spacegroup": 176
}
]
}