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=118",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=116",
"results": [
{
"id": "mp-1106033",
"created_at": "2022-09-04T14:43:23.561871Z",
"structure_string": "Ce12 Ir4\n1.0\n0.000000 0.000000 6.168503\n7.080270 0.000000 0.000000\n0.000000 9.809989 0.000000\nCe Ir\n12 4\ndirect\n0.347157 0.671016 0.056991 Ce\n0.152843 0.171016 0.443009 Ce\n0.652843 0.328984 0.556991 Ce\n0.847157 0.828984 0.943009 Ce\n0.652843 0.328984 0.943009 Ce\n0.847157 0.828984 0.556991 Ce\n0.347157 0.671016 0.443009 Ce\n0.152843 0.171016 0.056991 Ce\n0.854602 0.534407 0.250000 Ce\n0.645398 0.034407 0.250000 Ce\n0.145398 0.465593 0.750000 Ce\n0.354602 0.965593 0.750000 Ce\n0.089393 0.876269 0.250000 Ir\n0.410607 0.376269 0.250000 Ir\n0.910607 0.123731 0.750000 Ir\n0.589393 0.623731 0.750000 Ir\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ce",
"Ir"
],
"chemical_system": "Ce-Ir",
"density": 9.496490708060438,
"density_atomic": 0.03734408840840426,
"volume": 428.448000256962,
"volume_molar": 16.126088536799635,
"formula_full": "Ce12 Ir4",
"formula_reduced": "Ce3Ir",
"formula_anonymous": "AB3",
"energy": -113.08587845,
"energy_per_atom": -7.067867403125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.08587845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0150265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.790000Z",
"spacegroup": 62
},
{
"id": "mp-560425",
"created_at": "2022-09-04T14:43:14.961135Z",
"structure_string": "Sr16 Cu8 B16 O48\n1.0\n7.817445 0.000000 0.000000\n0.000000 10.840986 0.000000\n0.000000 0.000000 13.703433\nSr Cu B O\n16 8 16 48\ndirect\n0.385641 0.250000 0.954807 Sr\n0.664212 0.476551 0.783478 Sr\n0.835788 0.976551 0.283478 Sr\n0.164212 0.023449 0.716522 Sr\n0.335788 0.976551 0.216522 Sr\n0.664212 0.023449 0.783478 Sr\n0.335788 0.523449 0.216522 Sr\n0.500000 0.500000 0.500000 Sr\n0.614359 0.750000 0.045193 Sr\n0.164212 0.476551 0.716522 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.835788 0.523449 0.283478 Sr\n0.000000 0.500000 0.000000 Sr\n0.114359 0.750000 0.454807 Sr\n0.885641 0.250000 0.545193 Sr\n0.531458 0.250000 0.200010 Cu\n0.968542 0.750000 0.700010 Cu\n0.807184 0.250000 0.929965 Cu\n0.468542 0.750000 0.799990 Cu\n0.692816 0.750000 0.429965 Cu\n0.031458 0.250000 0.299990 Cu\n0.307184 0.250000 0.570035 Cu\n0.192816 0.750000 0.070035 Cu\n0.631678 0.437082 0.067630 B\n0.984163 0.250000 0.788474 B\n0.928482 0.750000 0.871647 B\n0.368322 0.562918 0.932370 B\n0.571518 0.250000 0.371647 B\n0.368322 0.937082 0.932370 B\n0.631678 0.062918 0.067630 B\n0.868322 0.937082 0.567630 B\n0.484163 0.250000 0.711526 B\n0.015837 0.750000 0.211526 B\n0.868322 0.562918 0.567630 B\n0.131678 0.062918 0.432370 B\n0.428482 0.750000 0.628353 B\n0.071518 0.250000 0.128353 B\n0.131678 0.437082 0.432370 B\n0.515837 0.750000 0.288474 B\n0.561833 0.640689 0.335443 O\n0.198963 0.398924 0.522020 O\n0.796890 0.035813 0.614574 O\n0.013011 0.876006 0.603897 O\n0.068965 0.250000 0.701927 O\n0.486989 0.123994 0.103897 O\n0.301037 0.898924 0.022020 O\n0.061833 0.640689 0.164557 O\n0.931035 0.750000 0.298073 O\n0.062055 0.141039 0.184667 O\n0.296890 0.464187 0.885426 O\n0.086216 0.250000 0.029957 O\n0.198963 0.101076 0.522020 O\n0.801037 0.601076 0.477980 O\n0.938167 0.140689 0.835443 O\n0.562055 0.141039 0.315333 O\n0.513011 0.623994 0.896103 O\n0.568965 0.250000 0.798073 O\n0.938167 0.359311 0.835443 O\n0.561833 0.859311 0.335443 O\n0.061833 0.859311 0.164557 O\n0.986989 0.123994 0.396103 O\n0.562055 0.358961 0.315333 O\n0.986989 0.376006 0.396103 O\n0.013011 0.623994 0.603897 O\n0.301037 0.601076 0.022020 O\n0.486989 0.376006 0.103897 O\n0.586216 0.250000 0.470043 O\n0.698963 0.101076 0.977980 O\n0.913784 0.750000 0.970043 O\n0.203110 0.535813 0.385426 O\n0.438167 0.140689 0.664557 O\n0.698963 0.398924 0.977980 O\n0.703110 0.964187 0.114574 O\n0.438167 0.359311 0.664557 O\n0.937945 0.858961 0.815333 O\n0.431035 0.750000 0.201927 O\n0.296890 0.035813 0.885426 O\n0.203110 0.964187 0.385426 O\n0.937945 0.641039 0.815333 O\n0.513011 0.876006 0.896103 O\n0.062055 0.358961 0.184667 O\n0.801037 0.898924 0.477980 O\n0.703110 0.535813 0.114574 O\n0.437945 0.858961 0.684667 O\n0.413784 0.750000 0.529957 O\n0.437945 0.641039 0.684667 O\n0.796890 0.464187 0.614574 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"B",
"O"
],
"chemical_system": "B-Cu-O-Sr",
"density": 4.076797525360111,
"density_atomic": 0.07577390574259138,
"volume": 1161.349664341461,
"volume_molar": 7.947512670730716,
"formula_full": "Sr16 Cu8 B16 O48",
"formula_reduced": "Sr2Cu(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -648.07958985,
"energy_per_atom": -7.364540793750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -615.10358985,
"band_gap": 0.0224000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0039487,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.251000Z",
"spacegroup": 62
},
{
"id": "mp-28486",
"created_at": "2022-09-04T14:43:20.138553Z",
"structure_string": "Cs4 Ni6 S8\n1.0\n2.945814 -5.102300 0.000000\n2.945814 5.102300 0.000000\n0.000000 0.000000 15.236184\nCs Ni S\n4 6 8\ndirect\n0.333333 0.666667 0.909193 Cs\n0.666667 0.333333 0.409193 Cs\n0.666667 0.333333 0.090807 Cs\n0.333333 0.666667 0.590807 Cs\n0.166486 0.833514 0.250000 Ni\n0.833514 0.667028 0.750000 Ni\n0.833514 0.166486 0.750000 Ni\n0.166486 0.332972 0.250000 Ni\n0.332972 0.166486 0.750000 Ni\n0.667028 0.833514 0.250000 Ni\n0.333333 0.666667 0.343463 S\n0.666667 0.333333 0.843463 S\n0.666667 0.333333 0.656537 S\n0.333333 0.666667 0.156537 S\n0.000000 0.000000 0.657111 S\n0.000000 0.000000 0.157111 S\n0.000000 0.000000 0.842889 S\n0.000000 0.000000 0.342889 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Ni",
"S"
],
"chemical_system": "Cs-Ni-S",
"density": 4.1342006036417915,
"density_atomic": 0.03930022063815999,
"volume": 458.0126957995305,
"volume_molar": 15.323427355399074,
"formula_full": "Cs4 Ni6 S8",
"formula_reduced": "Cs2Ni3S4",
"formula_anonymous": "A2B3C4",
"energy": -88.76921679,
"energy_per_atom": -4.9316231550000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.74521679,
"band_gap": 0.9065999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001092,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.995000Z",
"spacegroup": 194
},
{
"id": "mp-558448",
"created_at": "2022-09-04T14:43:23.429523Z",
"structure_string": "Pr4 Ir4 O14\n1.0\n0.000000 5.258265 5.258265\n5.258265 0.000000 5.258265\n5.258265 5.258265 0.000000\nPr Ir O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Pr\n0.125000 0.125000 0.125000 Pr\n0.625000 0.125000 0.125000 Pr\n0.125000 0.625000 0.125000 Pr\n0.625000 0.625000 0.625000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.955832 0.544168 0.544168 O\n0.294168 0.294168 0.705832 O\n0.955832 0.544168 0.955832 O\n0.705832 0.294168 0.294168 O\n0.544168 0.544168 0.955832 O\n0.544168 0.955832 0.544168 O\n0.544168 0.955832 0.955832 O\n0.250000 0.250000 0.250000 O\n0.294168 0.705832 0.705832 O\n0.705832 0.294168 0.705832 O\n0.000000 0.000000 0.000000 O\n0.955832 0.955832 0.544168 O\n0.294168 0.705832 0.294168 O\n0.705832 0.705832 0.294168 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Pr",
"Ir",
"O"
],
"chemical_system": "Ir-O-Pr",
"density": 8.88869663379025,
"density_atomic": 0.07565981533598308,
"volume": 290.77522727625546,
"volume_molar": 7.959497037175463,
"formula_full": "Pr4 Ir4 O14",
"formula_reduced": "Pr2Ir2O7",
"formula_anonymous": "A2B2C7",
"energy": -176.70286163,
"energy_per_atom": -8.031948255909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.08486163,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007636,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.695000Z",
"spacegroup": 227
},
{
"id": "mp-1196364",
"created_at": "2022-09-04T14:43:20.142530Z",
"structure_string": "Rb1 H18 Ru1 N6 Cl4 O8\n1.0\n-3.699573 -6.407849 0.000000\n3.699573 -6.407849 0.000000\n0.000000 -4.271899 9.267184\nRb H Ru N Cl O\n1 18 1 6 4 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.575059 0.181553 0.061836 H\n0.181553 0.181553 0.061836 H\n0.181553 0.575059 0.061836 H\n0.424941 0.818447 0.938164 H\n0.818447 0.818447 0.938164 H\n0.818447 0.424941 0.938164 H\n0.647469 0.968732 0.194170 H\n0.968732 0.189629 0.194170 H\n0.189629 0.647469 0.194170 H\n0.647469 0.189629 0.194170 H\n0.189629 0.968732 0.194170 H\n0.968732 0.647469 0.194170 H\n0.352531 0.031268 0.805830 H\n0.031268 0.810371 0.805830 H\n0.810371 0.352531 0.805830 H\n0.352531 0.810371 0.805830 H\n0.810371 0.031268 0.805830 H\n0.031268 0.352531 0.805830 H\n0.000000 0.000000 0.000000 Ru\n0.683475 0.094300 0.127925 N\n0.094300 0.094300 0.127925 N\n0.094300 0.683475 0.127925 N\n0.316525 0.905700 0.872075 N\n0.905700 0.905700 0.872075 N\n0.905700 0.316525 0.872075 N\n0.369968 0.369968 0.890096 Cl\n0.630032 0.630032 0.109904 Cl\n0.186848 0.186848 0.439457 Cl\n0.813152 0.813152 0.560543 Cl\n0.134430 0.134430 0.596711 O\n0.865570 0.865570 0.403289 O\n0.989399 0.312418 0.385766 O\n0.312418 0.312418 0.385766 O\n0.312418 0.989399 0.385766 O\n0.010601 0.687582 0.614234 O\n0.687582 0.687582 0.614234 O\n0.687582 0.010601 0.614234 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Rb",
"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-Rb-Ru",
"density": 2.1108262611805553,
"density_atomic": 0.08648522996958778,
"volume": 439.3813835421674,
"volume_molar": 6.963201418459156,
"formula_full": "Rb1 H18 Ru1 N6 Cl4 O8",
"formula_reduced": "RbH18RuN6(ClO2)4",
"formula_anonymous": "ABC4D6E8F18",
"energy": -195.06478421,
"energy_per_atom": -5.133283795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.94678421,
"band_gap": 0.2003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.151000Z",
"spacegroup": 166
},
{
"id": "mp-1192357",
"created_at": "2022-09-04T14:43:14.963137Z",
"structure_string": "Sr12 Li4 As8 H4\n1.0\n4.496307 0.000000 0.000000\n0.000000 12.099909 0.000000\n0.000000 0.000000 12.631167\nSr Li As H\n12 4 8 4\ndirect\n0.250000 0.062617 0.622080 Sr\n0.250000 0.562617 0.877920 Sr\n0.750000 0.937383 0.377920 Sr\n0.750000 0.437383 0.122080 Sr\n0.250000 0.205414 0.298633 Sr\n0.250000 0.705414 0.201367 Sr\n0.750000 0.794586 0.701367 Sr\n0.750000 0.294586 0.798633 Sr\n0.250000 0.368637 0.560805 Sr\n0.250000 0.868637 0.939195 Sr\n0.750000 0.631363 0.439195 Sr\n0.750000 0.131363 0.060805 Sr\n0.250000 0.135206 0.858808 Li\n0.250000 0.635206 0.641192 Li\n0.750000 0.864794 0.141192 Li\n0.750000 0.364794 0.358808 Li\n0.250000 0.313143 0.986574 As\n0.250000 0.813143 0.513426 As\n0.750000 0.686857 0.013426 As\n0.750000 0.186857 0.486574 As\n0.250000 0.474684 0.324649 As\n0.250000 0.974684 0.175351 As\n0.750000 0.525316 0.675351 As\n0.750000 0.025316 0.824649 As\n0.250000 0.238349 0.726624 H\n0.250000 0.738349 0.773376 H\n0.750000 0.761651 0.273376 H\n0.750000 0.261651 0.226624 H\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sr",
"Li",
"As",
"H"
],
"chemical_system": "As-H-Li-Sr",
"density": 4.0658434603662155,
"density_atomic": 0.040745203731612174,
"volume": 687.1974474452362,
"volume_molar": 14.779999137242553,
"formula_full": "Sr12 Li4 As8 H4",
"formula_reduced": "Sr3LiAs2H",
"formula_anonymous": "ABC2D3",
"energy": -107.27805606,
"energy_per_atom": -3.831359145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.56205606,
"band_gap": 1.4556,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.909000Z",
"spacegroup": 62
},
{
"id": "mp-985477",
"created_at": "2022-09-04T14:43:11.343041Z",
"structure_string": "Al8 Tl8 S16\n1.0\n5.207245 5.205755 0.000000\n-5.207245 5.205755 0.000000\n0.000000 2.613455 15.132272\nAl Tl S\n8 8 16\ndirect\n0.419586 0.292076 0.336813 Al\n0.707924 0.580414 0.163187 Al\n0.580414 0.707924 0.663187 Al\n0.292076 0.419586 0.836813 Al\n0.707865 0.089163 0.164490 Al\n0.910837 0.292135 0.335510 Al\n0.292135 0.910837 0.835510 Al\n0.089163 0.707865 0.664490 Al\n0.651314 0.782819 0.384805 Tl\n0.217181 0.348686 0.115195 Tl\n0.348686 0.217181 0.615195 Tl\n0.782819 0.651314 0.884805 Tl\n0.227221 0.851435 0.111464 Tl\n0.148565 0.772779 0.388536 Tl\n0.772779 0.148565 0.888536 Tl\n0.851435 0.227221 0.611464 Tl\n0.434314 0.060377 0.251340 S\n0.939623 0.565686 0.248660 S\n0.565686 0.939623 0.748660 S\n0.060377 0.434314 0.751340 S\n0.435135 0.564865 0.250000 S\n0.564865 0.435135 0.750000 S\n0.938937 0.061063 0.250000 S\n0.061063 0.938937 0.750000 S\n0.727462 0.856890 0.077470 S\n0.143110 0.272538 0.422530 S\n0.272538 0.143110 0.922530 S\n0.856890 0.727462 0.577470 S\n0.643265 0.269805 0.427153 S\n0.730195 0.356735 0.072847 S\n0.356735 0.730195 0.572847 S\n0.269805 0.643265 0.927153 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Al",
"Tl",
"S"
],
"chemical_system": "Al-S-Tl",
"density": 4.7847925438733405,
"density_atomic": 0.03900534351541324,
"volume": 820.4004148138055,
"volume_molar": 15.439271179909769,
"formula_full": "Al8 Tl8 S16",
"formula_reduced": "AlTlS2",
"formula_anonymous": "ABC2",
"energy": -151.5605053,
"energy_per_atom": -4.736265790625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.5125053,
"band_gap": 2.1718,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.612000Z",
"spacegroup": 15
},
{
"id": "mp-31468",
"created_at": "2022-09-04T14:43:23.439495Z",
"structure_string": "Li4 Ca4 N4\n1.0\n3.674674 0.000000 0.000000\n0.000000 5.552563 0.000000\n0.000000 0.000000 8.505795\nLi Ca N\n4 4 4\ndirect\n0.250000 0.574694 0.047551 Li\n0.750000 0.425306 0.952449 Li\n0.750000 0.074694 0.452449 Li\n0.250000 0.925306 0.547551 Li\n0.250000 0.473443 0.656335 Ca\n0.750000 0.973443 0.843665 Ca\n0.250000 0.026557 0.156335 Ca\n0.750000 0.526557 0.343665 Ca\n0.750000 0.740846 0.092830 N\n0.750000 0.759154 0.592830 N\n0.250000 0.259154 0.907170 N\n0.250000 0.240846 0.407170 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Ca",
"N"
],
"chemical_system": "Ca-Li-N",
"density": 2.3355793979190635,
"density_atomic": 0.06914392409403881,
"volume": 173.55104092269144,
"volume_molar": 8.709573312341401,
"formula_full": "Li4 Ca4 N4",
"formula_reduced": "LiCaN",
"formula_anonymous": "ABC",
"energy": -58.227763,
"energy_per_atom": -4.852313583333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.78376300000001,
"band_gap": 1.3784999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.454000Z",
"spacegroup": 62
},
{
"id": "mp-574262",
"created_at": "2022-09-04T14:43:18.980411Z",
"structure_string": "Ce4 C2 Br5\n1.0\n-1.961984 4.109871 9.079251\n1.961984 -4.109871 9.079251\n1.961984 4.109871 -9.079251\nCe C Br\n4 2 5\ndirect\n0.336194 0.836194 0.500000 Ce\n0.663806 0.163806 0.500000 Ce\n0.300691 0.500000 0.800691 Ce\n0.699309 0.500000 0.199309 Ce\n0.538966 0.038966 0.500000 C\n0.461034 0.961034 0.500000 C\n0.613167 0.335464 0.277704 Br\n0.000000 0.000000 0.000000 Br\n0.057760 0.335464 0.722296 Br\n0.942240 0.664536 0.277704 Br\n0.386833 0.664536 0.722296 Br\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ce",
"C",
"Br"
],
"chemical_system": "Br-C-Ce",
"density": 5.579726521709139,
"density_atomic": 0.037562891809755014,
"volume": 292.8422033029768,
"volume_molar": 16.03215426144603,
"formula_full": "Ce4 C2 Br5",
"formula_reduced": "Ce4C2Br5",
"formula_anonymous": "A2B4C5",
"energy": -67.63491564,
"energy_per_atom": -6.1486286945454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.96491564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4541199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.572000Z",
"spacegroup": 71
},
{
"id": "mp-1195308",
"created_at": "2022-09-04T14:43:14.993484Z",
"structure_string": "Th6 Se6 O32\n1.0\n-5.733912 5.733912 5.353543\n5.733912 -5.733912 5.353543\n5.733912 5.733912 -5.353543\nTh Se O\n6 6 32\ndirect\n0.037736 0.252409 0.290145 Th\n0.962264 0.747591 0.709855 Th\n0.747591 0.037736 0.785327 Th\n0.252409 0.962264 0.214673 Th\n0.751919 0.751919 0.000000 Th\n0.248081 0.248081 0.000000 Th\n0.720808 0.376890 0.097698 Se\n0.279192 0.623110 0.902302 Se\n0.623110 0.720808 0.343918 Se\n0.376890 0.279192 0.656082 Se\n0.750000 0.250000 0.500000 Se\n0.250000 0.750000 0.500000 Se\n0.678048 0.238275 0.916323 O\n0.321952 0.761725 0.083677 O\n0.761725 0.678048 0.439773 O\n0.238275 0.321952 0.560227 O\n0.777545 0.442785 0.553240 O\n0.889545 0.224305 0.446760 O\n0.224305 0.777545 0.334760 O\n0.442785 0.889545 0.665240 O\n0.222455 0.557215 0.446760 O\n0.110455 0.775695 0.553240 O\n0.775695 0.222455 0.665240 O\n0.557215 0.110455 0.334760 O\n0.865730 0.384901 0.250631 O\n0.134270 0.615099 0.749369 O\n0.615099 0.865730 0.480829 O\n0.384901 0.134270 0.519171 O\n0.020284 0.984788 0.231171 O\n0.753618 0.789113 0.768829 O\n0.789113 0.020284 0.035496 O\n0.984788 0.753618 0.964504 O\n0.979716 0.015212 0.768829 O\n0.246382 0.210887 0.231171 O\n0.210887 0.979716 0.964504 O\n0.015212 0.246382 0.035496 O\n0.543086 0.317403 0.115184 O\n0.202219 0.427902 0.884816 O\n0.427902 0.543086 0.225683 O\n0.317403 0.202219 0.774317 O\n0.456914 0.682597 0.884816 O\n0.797781 0.572098 0.115184 O\n0.572098 0.456914 0.774317 O\n0.682597 0.797781 0.225683 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Th",
"Se",
"O"
],
"chemical_system": "O-Se-Th",
"density": 5.608567898797027,
"density_atomic": 0.06249558576490499,
"volume": 704.0497254561078,
"volume_molar": 9.636105792581901,
"formula_full": "Th6 Se6 O32",
"formula_reduced": "Th3Se3O16",
"formula_anonymous": "A3B3C16",
"energy": -325.94923174,
"energy_per_atom": -7.407937085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.96523174,
"band_gap": 0.0105,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0015269,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.696000Z",
"spacegroup": 87
},
{
"id": "mp-16140",
"created_at": "2022-09-04T14:43:23.461275Z",
"structure_string": "Na12 Ti4 P32 O92\n1.0\n12.192526 0.000000 0.000000\n0.000000 12.192526 0.000000\n0.000000 0.000000 12.192526\nNa Ti P O\n12 4 32 92\ndirect\n0.375000 0.955667 0.794333 Na\n0.875000 0.544333 0.205667 Na\n0.044333 0.294333 0.125000 Na\n0.955667 0.794333 0.375000 Na\n0.205667 0.875000 0.544333 Na\n0.294333 0.125000 0.044333 Na\n0.455667 0.705667 0.625000 Na\n0.794333 0.375000 0.955667 Na\n0.705667 0.625000 0.455667 Na\n0.544333 0.205667 0.875000 Na\n0.625000 0.455667 0.705667 Na\n0.125000 0.044333 0.294333 Na\n0.875000 0.125000 0.625000 Ti\n0.125000 0.625000 0.875000 Ti\n0.625000 0.875000 0.125000 Ti\n0.375000 0.375000 0.375000 Ti\n0.068316 0.358039 0.854073 P\n0.895927 0.391961 0.681684 P\n0.358039 0.854073 0.068316 P\n0.858039 0.645927 0.931684 P\n0.641961 0.354073 0.431684 P\n0.645927 0.931684 0.858039 P\n0.431684 0.641961 0.354073 P\n0.931684 0.858039 0.645927 P\n0.854073 0.068316 0.358039 P\n0.604073 0.608039 0.181684 P\n0.354073 0.431684 0.641961 P\n0.145927 0.568316 0.141961 P\n0.818316 0.104073 0.891961 P\n0.395927 0.108039 0.318316 P\n0.104073 0.891961 0.818316 P\n0.681684 0.895927 0.391961 P\n0.318316 0.395927 0.108039 P\n0.891961 0.818316 0.104073 P\n0.391961 0.681684 0.895927 P\n0.141961 0.145927 0.568316 P\n0.181684 0.604073 0.608039 P\n0.108039 0.318316 0.395927 P\n0.608039 0.181684 0.604073 P\n0.017214 0.017214 0.017214 P\n0.267214 0.232786 0.767214 P\n0.767214 0.267214 0.232786 P\n0.232786 0.767214 0.267214 P\n0.482786 0.982786 0.517214 P\n0.517214 0.482786 0.982786 P\n0.982786 0.517214 0.482786 P\n0.732786 0.732786 0.732786 P\n0.568316 0.141961 0.145927 P\n0.662557 0.662557 0.662557 O\n0.912557 0.587443 0.412557 O\n0.587443 0.412557 0.912557 O\n0.412557 0.912557 0.587443 O\n0.162557 0.837443 0.337443 O\n0.837443 0.337443 0.162557 O\n0.337443 0.162557 0.837443 O\n0.087443 0.087443 0.087443 O\n0.436600 0.511331 0.683282 O\n0.936600 0.988669 0.316718 O\n0.511331 0.683282 0.436600 O\n0.488669 0.183282 0.063400 O\n0.683282 0.436600 0.511331 O\n0.816718 0.563400 0.011331 O\n0.186600 0.933282 0.738669 O\n0.686600 0.566718 0.261331 O\n0.813400 0.433282 0.761331 O\n0.566718 0.261331 0.686600 O\n0.761331 0.813400 0.433282 O\n0.261331 0.686600 0.566718 O\n0.933282 0.738669 0.186600 O\n0.738669 0.186600 0.933282 O\n0.433282 0.761331 0.813400 O\n0.066718 0.238669 0.313400 O\n0.238669 0.313400 0.066718 O\n0.316718 0.936600 0.988669 O\n0.183282 0.063400 0.488669 O\n0.011331 0.816718 0.563400 O\n0.988669 0.316718 0.936600 O\n0.063400 0.488669 0.183282 O\n0.563400 0.011331 0.816718 O\n0.313400 0.066718 0.238669 O\n0.625000 0.234322 0.484322 O\n0.765678 0.984322 0.875000 O\n0.741139 0.324581 0.345969 O\n0.484322 0.625000 0.234322 O\n0.234322 0.484322 0.625000 O\n0.515678 0.125000 0.265678 O\n0.984322 0.875000 0.765678 O\n0.734322 0.015678 0.375000 O\n0.265678 0.515678 0.125000 O\n0.875000 0.765678 0.984322 O\n0.375000 0.734322 0.015678 O\n0.125000 0.265678 0.515678 O\n0.324581 0.345969 0.741139 O\n0.824581 0.154031 0.258861 O\n0.345969 0.741139 0.324581 O\n0.654031 0.241139 0.175419 O\n0.041606 0.120378 0.635191 O\n0.291606 0.614809 0.870378 O\n0.791606 0.885191 0.129622 O\n0.385191 0.370378 0.208394 O\n0.614809 0.870378 0.291606 O\n0.129622 0.791606 0.885191 O\n0.370378 0.208394 0.385191 O\n0.635191 0.041606 0.120378 O\n0.120378 0.635191 0.041606 O\n0.379622 0.364809 0.541606 O\n0.135191 0.458394 0.879622 O\n0.879622 0.135191 0.458394 O\n0.864809 0.958394 0.620378 O\n0.364809 0.541606 0.379622 O\n0.620378 0.864809 0.958394 O\n0.541606 0.379622 0.364809 O\n0.958394 0.620378 0.864809 O\n0.458394 0.879622 0.135191 O\n0.870378 0.291606 0.614809 O\n0.629622 0.708394 0.114809 O\n0.885191 0.129622 0.791606 O\n0.114809 0.629622 0.708394 O\n0.208394 0.385191 0.370378 O\n0.708394 0.114809 0.629622 O\n0.425419 0.008861 0.404031 O\n0.675419 0.845969 0.758861 O\n0.175419 0.654031 0.241139 O\n0.154031 0.258861 0.824581 O\n0.845969 0.758861 0.675419 O\n0.241139 0.175419 0.654031 O\n0.258861 0.824581 0.154031 O\n0.404031 0.425419 0.008861 O\n0.008861 0.404031 0.425419 O\n0.491139 0.595969 0.925419 O\n0.904031 0.074581 0.991139 O\n0.991139 0.904031 0.074581 O\n0.095969 0.574581 0.508861 O\n0.595969 0.925419 0.491139 O\n0.508861 0.095969 0.574581 O\n0.925419 0.491139 0.595969 O\n0.574581 0.508861 0.095969 O\n0.074581 0.991139 0.904031 O\n0.758861 0.675419 0.845969 O\n0.015678 0.375000 0.734322 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Na",
"Ti",
"P",
"O"
],
"chemical_system": "Na-O-P-Ti",
"density": 2.6847410523129907,
"density_atomic": 0.07724083580746274,
"volume": 1812.5127536032394,
"volume_molar": 7.796576379638504,
"formula_full": "Na12 Ti4 P32 O92",
"formula_reduced": "Na3TiP8O23",
"formula_anonymous": "AB3C8D23",
"energy": -1048.79152845,
"energy_per_atom": -7.491368060357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -985.58752845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.124029,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.470000Z",
"spacegroup": 213
},
{
"id": "mp-1078528",
"created_at": "2022-09-04T14:43:23.625346Z",
"structure_string": "Ir1 N2 Cl6\n1.0\n0.000000 4.894477 4.894477\n4.894477 0.000000 4.894477\n4.894477 4.894477 0.000000\nIr N Cl\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.765293 0.765293 0.234707 Cl\n0.234707 0.765293 0.234707 Cl\n0.765293 0.234707 0.234707 Cl\n0.234707 0.234707 0.765293 Cl\n0.765293 0.234707 0.765293 Cl\n0.234707 0.765293 0.765293 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ir",
"N",
"Cl"
],
"chemical_system": "Cl-Ir-N",
"density": 3.0657473726209834,
"density_atomic": 0.03837899850655076,
"volume": 234.50325308681064,
"volume_molar": 15.691239986296422,
"formula_full": "Ir1 N2 Cl6",
"formula_reduced": "Ir(NCl3)2",
"formula_anonymous": "AB2C6",
"energy": -31.57078905,
"energy_per_atom": -3.5078654499999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.88678905,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.99995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.415000Z",
"spacegroup": 225
}
]
}