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=created_at&page=11559",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=11557",
"results": [
{
"id": "mp-1220346",
"created_at": "2022-09-04T14:48:08.303906Z",
"structure_string": "Nd5 Sn15 Rh8\n1.0\n4.538777 0.000000 0.000000\n0.000000 7.310406 0.000000\n0.000000 0.031009 18.756012\nNd Sn Rh\n5 15 8\ndirect\n0.500000 0.002243 0.855919 Nd\n0.500000 0.500468 0.357324 Nd\n0.000000 0.001146 0.143577 Nd\n0.000000 0.500071 0.641763 Nd\n0.500000 0.495762 0.930588 Nd\n0.000000 0.718261 0.807024 Sn\n0.000000 0.778585 0.304978 Sn\n0.500000 0.277208 0.194062 Sn\n0.500000 0.218691 0.694077 Sn\n0.000000 0.854538 0.969211 Sn\n0.000000 0.632617 0.468443 Sn\n0.500000 0.134022 0.032159 Sn\n0.500000 0.366337 0.530573 Sn\n0.000000 0.304050 0.819704 Sn\n0.000000 0.198392 0.317590 Sn\n0.500000 0.696592 0.184499 Sn\n0.500000 0.806559 0.679493 Sn\n0.500000 0.017933 0.432682 Sn\n0.000000 0.511527 0.067368 Sn\n0.000000 0.982685 0.568490 Sn\n0.000000 0.230417 0.965975 Rh\n0.000000 0.247125 0.464266 Rh\n0.500000 0.765361 0.044147 Rh\n0.500000 0.751736 0.533721 Rh\n0.000000 0.018493 0.716035 Rh\n0.000000 0.482268 0.213185 Rh\n0.500000 0.985183 0.288550 Rh\n0.500000 0.521728 0.774599 Rh\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nd",
"Sn",
"Rh"
],
"chemical_system": "Nd-Rh-Sn",
"density": 8.872244189327953,
"density_atomic": 0.044992195574733884,
"volume": 622.3301539817245,
"volume_molar": 13.384856380251499,
"formula_full": "Nd5 Sn15 Rh8",
"formula_reduced": "Nd5Sn15Rh8",
"formula_anonymous": "A5B8C15",
"energy": -161.95848008,
"energy_per_atom": -5.784231431428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.95848008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.611000Z",
"spacegroup": 6
},
{
"id": "mp-1239228",
"created_at": "2022-09-04T14:48:08.305975Z",
"structure_string": "Al32 Ag32 O64\n1.0\n9.235250 0.000000 0.000000\n0.000000 9.842247 0.000000\n0.000000 0.000000 20.836995\nAl Ag O\n32 32 64\ndirect\n0.929748 0.273398 0.866083 Al\n0.333137 0.127265 0.005950 Al\n0.395636 0.522807 0.822540 Al\n0.278764 0.498553 0.134866 Al\n0.666863 0.872735 0.994050 Al\n0.666863 0.127265 0.494050 Al\n0.333137 0.872735 0.505950 Al\n0.721236 0.501447 0.865134 Al\n0.929748 0.726602 0.366083 Al\n0.166863 0.627265 0.005950 Al\n0.570252 0.226602 0.366083 Al\n0.104364 0.977193 0.322540 Al\n0.429748 0.773398 0.633917 Al\n0.895636 0.022807 0.677460 Al\n0.395636 0.477193 0.322540 Al\n0.778764 0.998553 0.365134 Al\n0.833137 0.372735 0.994050 Al\n0.570252 0.773398 0.866083 Al\n0.429748 0.226602 0.133917 Al\n0.604364 0.477193 0.177460 Al\n0.221236 0.998553 0.134866 Al\n0.104364 0.022807 0.822540 Al\n0.166863 0.372735 0.505950 Al\n0.070252 0.726602 0.133917 Al\n0.221236 0.001447 0.634866 Al\n0.778764 0.001447 0.865134 Al\n0.604364 0.522807 0.677460 Al\n0.070252 0.273398 0.633917 Al\n0.721236 0.498553 0.365134 Al\n0.833137 0.627265 0.494050 Al\n0.278764 0.501447 0.634866 Al\n0.895636 0.977193 0.177460 Al\n0.693676 0.237883 0.744838 Ag\n0.284040 0.137285 0.405936 Ag\n0.693676 0.762117 0.244838 Ag\n0.494349 0.778079 0.370064 Ag\n0.193676 0.262117 0.255162 Ag\n0.505651 0.778079 0.129936 Ag\n0.000000 0.501913 0.750000 Ag\n0.306324 0.237883 0.755162 Ag\n0.715960 0.862715 0.594064 Ag\n0.000000 0.000000 0.000000 Ag\n0.215960 0.637285 0.405936 Ag\n0.994349 0.278079 0.129936 Ag\n0.005651 0.721921 0.870064 Ag\n0.215960 0.362715 0.905936 Ag\n0.284040 0.862715 0.905936 Ag\n0.193676 0.737883 0.755162 Ag\n0.494349 0.221921 0.870064 Ag\n0.715960 0.137285 0.094064 Ag\n0.505651 0.221921 0.629936 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Ag\n0.784040 0.637285 0.094064 Ag\n0.784040 0.362715 0.594064 Ag\n0.000000 0.498087 0.250000 Ag\n0.500000 0.001913 0.750000 Ag\n0.994349 0.721921 0.629936 Ag\n0.500000 0.998087 0.250000 Ag\n0.005651 0.278079 0.370064 Ag\n0.500000 0.500000 0.000000 Ag\n0.306324 0.762117 0.255162 Ag\n0.806324 0.737883 0.744838 Ag\n0.806324 0.262117 0.244838 Ag\n0.676658 0.114615 0.575669 O\n0.676658 0.885385 0.075669 O\n0.230048 0.822085 0.148028 O\n0.730048 0.677915 0.851972 O\n0.295299 0.538802 0.050424 O\n0.795299 0.961198 0.949576 O\n0.741491 0.055627 0.202375 O\n0.962957 0.285891 0.951008 O\n0.558802 0.566289 0.331092 O\n0.704701 0.461198 0.949576 O\n0.389983 0.060553 0.159298 O\n0.741491 0.944373 0.702375 O\n0.422363 0.305375 0.328877 O\n0.889983 0.560553 0.340702 O\n0.258509 0.055627 0.297625 O\n0.204701 0.038802 0.050424 O\n0.110017 0.439447 0.659298 O\n0.795299 0.038802 0.449576 O\n0.441198 0.433711 0.668908 O\n0.241491 0.444373 0.797625 O\n0.058802 0.066289 0.168908 O\n0.462957 0.785891 0.548992 O\n0.389983 0.939447 0.659298 O\n0.537043 0.214109 0.451008 O\n0.823342 0.614615 0.575669 O\n0.295299 0.461198 0.550424 O\n0.577637 0.305375 0.171123 O\n0.258509 0.944373 0.797625 O\n0.037043 0.714109 0.048992 O\n0.941198 0.933711 0.831092 O\n0.077637 0.805375 0.328877 O\n0.230048 0.177915 0.648028 O\n0.610017 0.060553 0.340702 O\n0.769952 0.822085 0.351972 O\n0.577637 0.694625 0.671123 O\n0.241491 0.555627 0.297625 O\n0.441198 0.566289 0.168908 O\n0.558802 0.433711 0.831092 O\n0.323342 0.114615 0.924331 O\n0.941198 0.066289 0.331092 O\n0.077637 0.194625 0.828877 O\n0.176658 0.614615 0.924331 O\n0.269952 0.677915 0.648028 O\n0.758509 0.555627 0.202375 O\n0.204701 0.961198 0.550424 O\n0.176658 0.385385 0.424331 O\n0.537043 0.785891 0.951008 O\n0.058802 0.933711 0.668908 O\n0.704701 0.538802 0.449576 O\n0.610017 0.939447 0.840702 O\n0.823342 0.385385 0.075669 O\n0.769952 0.177915 0.851972 O\n0.730048 0.322085 0.351972 O\n0.758509 0.444373 0.702375 O\n0.889983 0.439447 0.840702 O\n0.269952 0.322085 0.148028 O\n0.462957 0.214109 0.048992 O\n0.922363 0.194625 0.671123 O\n0.422363 0.694625 0.828877 O\n0.110017 0.560553 0.159298 O\n0.037043 0.285891 0.548992 O\n0.323342 0.885385 0.424331 O\n0.922363 0.805375 0.171123 O\n0.962957 0.714109 0.451008 O\n",
"nsites": 128,
"nelements": 3,
"elements": [
"Al",
"Ag",
"O"
],
"chemical_system": "Ag-Al-O",
"density": 4.681052146389144,
"density_atomic": 0.06758214408525218,
"volume": 1893.9914045717921,
"volume_molar": 8.910845966063626,
"formula_full": "Al32 Ag32 O64",
"formula_reduced": "AlAgO2",
"formula_anonymous": "ABC2",
"energy": -780.1695756099999,
"energy_per_atom": -6.095074809453124,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -736.20157561,
"band_gap": 0.252,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.434000Z",
"spacegroup": 60
},
{
"id": "mp-1112196",
"created_at": "2022-09-04T14:48:08.306271Z",
"structure_string": "K2 Hg1 Sb1 Cl6\n1.0\n0.000000 5.520333 5.520333\n5.520333 0.000000 5.520333\n5.520333 5.520333 0.000000\nK Hg Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.761136 0.238864 0.238864 Cl\n0.238864 0.238864 0.761136 Cl\n0.238864 0.761136 0.761136 Cl\n0.238864 0.761136 0.238864 Cl\n0.761136 0.238864 0.761136 Cl\n0.761136 0.761136 0.238864 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Hg",
"Sb",
"Cl"
],
"chemical_system": "Cl-Hg-K-Sb",
"density": 3.0267124932630436,
"density_atomic": 0.029721736230624695,
"volume": 336.4540995319175,
"volume_molar": 20.261739466602574,
"formula_full": "K2 Hg1 Sb1 Cl6",
"formula_reduced": "K2HgSbCl6",
"formula_anonymous": "ABC2D6",
"energy": -32.93634183,
"energy_per_atom": -3.2936341830000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.25234183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.047896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.646000Z",
"spacegroup": 225
},
{
"id": "mp-1183952",
"created_at": "2022-09-04T14:48:08.312569Z",
"structure_string": "Cs6 Sr2\n1.0\n5.171539 -8.957368 0.000000\n5.171539 8.957368 0.000000\n0.000000 0.000000 8.207572\nCs Sr\n6 2\ndirect\n0.170604 0.341209 0.250000 Cs\n0.658791 0.829396 0.250000 Cs\n0.170604 0.829396 0.250000 Cs\n0.829396 0.658791 0.750000 Cs\n0.341209 0.170604 0.750000 Cs\n0.829396 0.170604 0.750000 Cs\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cs",
"Sr"
],
"chemical_system": "Cs-Sr",
"density": 2.124080203392658,
"density_atomic": 0.010520710471146453,
"volume": 760.404919605038,
"volume_molar": 57.24081825572528,
"formula_full": "Cs6 Sr2",
"formula_reduced": "Cs3Sr",
"formula_anonymous": "AB3",
"energy": -7.37931624,
"energy_per_atom": -0.92241453,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.37931624,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.229000Z",
"spacegroup": 194
},
{
"id": "mp-1212531",
"created_at": "2022-09-04T14:48:08.312845Z",
"structure_string": "Hf2 Cu2 O8 F12\n1.0\n8.842974 0.000000 0.000000\n0.000000 5.408415 0.000000\n0.000000 0.764910 7.164566\nHf Cu O F\n2 2 8 12\ndirect\n0.500000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.881443 0.738310 0.576472 O\n0.118557 0.261690 0.423528 O\n0.381443 0.261690 0.923528 O\n0.618557 0.738310 0.076472 O\n0.161688 0.621692 0.609695 O\n0.838312 0.378308 0.390305 O\n0.661688 0.378308 0.890305 O\n0.338312 0.621692 0.109695 O\n0.341630 0.244855 0.571849 F\n0.658370 0.755145 0.428151 F\n0.841630 0.755145 0.928151 F\n0.158370 0.244855 0.071849 F\n0.151837 0.827019 0.853077 F\n0.848163 0.172981 0.146923 F\n0.651837 0.172981 0.646923 F\n0.348163 0.827019 0.353077 F\n0.459596 0.774758 0.730102 F\n0.540404 0.225242 0.269898 F\n0.959596 0.225242 0.769898 F\n0.040404 0.774758 0.230102 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Hf",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-Hf-O",
"density": 4.070942563595988,
"density_atomic": 0.07004110631296705,
"volume": 342.65592397641444,
"volume_molar": 8.598009193474278,
"formula_full": "Hf2 Cu2 O8 F12",
"formula_reduced": "HfCu(O2F3)2",
"formula_anonymous": "ABC4D6",
"energy": -129.0952459,
"energy_per_atom": -5.378968579166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.05524590000002,
"band_gap": 0.1699999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.001684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.961000Z",
"spacegroup": 14
},
{
"id": "mp-1080388",
"created_at": "2022-09-04T14:48:08.318118Z",
"structure_string": "Pu1 Pt5\n1.0\n-3.772878 -3.772878 0.000000\n-3.772878 0.000000 -3.772878\n0.000000 -3.772878 -3.772878\nPu Pt\n1 5\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.750000 0.750000 Pt\n0.873710 0.375430 0.375430 Pt\n0.375430 0.873710 0.375430 Pt\n0.375430 0.375430 0.873710 Pt\n0.375430 0.375430 0.375430 Pt\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pu",
"Pt"
],
"chemical_system": "Pt-Pu",
"density": 18.851856677313503,
"density_atomic": 0.05586026202819087,
"volume": 107.41088176371235,
"volume_molar": 10.78072415227988,
"formula_full": "Pu1 Pt5",
"formula_reduced": "PuPt5",
"formula_anonymous": "AB5",
"energy": -45.82719892,
"energy_per_atom": -7.637866486666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.82719892,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0918734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.226000Z",
"spacegroup": 216
},
{
"id": "mp-754057",
"created_at": "2022-09-04T14:48:08.318675Z",
"structure_string": "Li4 Fe2 Cu3 Sb3 O16\n1.0\n3.019895 5.351747 0.000000\n-3.019895 5.351747 0.000000\n0.000000 0.326583 9.699132\nLi Fe Cu Sb O\n4 2 3 3 16\ndirect\n0.671191 0.671191 0.898668 Li\n0.009062 0.009062 0.006469 Li\n0.020292 0.020292 0.485321 Li\n0.337028 0.337028 0.383522 Li\n0.649026 0.649026 0.476500 Fe\n0.321938 0.321938 0.005032 Fe\n0.829507 0.336977 0.211395 Cu\n0.336977 0.829507 0.211395 Cu\n0.169685 0.169685 0.717626 Cu\n0.827014 0.827014 0.216574 Sb\n0.661953 0.169554 0.714477 Sb\n0.169554 0.661953 0.714477 Sb\n0.832993 0.321356 0.602315 O\n0.520427 0.520427 0.338957 O\n0.668685 0.668685 0.108255 O\n0.995785 0.995785 0.301842 O\n0.985263 0.985263 0.822487 O\n0.321356 0.832993 0.602315 O\n0.966225 0.528702 0.350046 O\n0.528702 0.966225 0.350046 O\n0.163288 0.163288 0.098545 O\n0.846904 0.846904 0.600171 O\n0.484412 0.040285 0.835482 O\n0.040285 0.484412 0.835482 O\n0.351971 0.351971 0.595236 O\n0.664179 0.146174 0.094396 O\n0.484859 0.484859 0.836320 O\n0.146174 0.664179 0.094396 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Cu",
"Sb",
"O"
],
"chemical_system": "Cu-Fe-Li-O-Sb",
"density": 5.039005097555195,
"density_atomic": 0.08931157505835924,
"volume": 313.5091949918456,
"volume_molar": 6.742844649268505,
"formula_full": "Li4 Fe2 Cu3 Sb3 O16",
"formula_reduced": "Li4Fe2Cu3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -176.00917242,
"energy_per_atom": -6.2860418721428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.50517242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9957845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.452000Z",
"spacegroup": 8
},
{
"id": "mp-974030",
"created_at": "2022-09-04T14:48:08.320036Z",
"structure_string": "La6 Rh18\n1.0\n2.688560 -4.656722 0.000000\n2.688560 4.656722 0.000000\n0.000000 0.000000 17.845956\nLa Rh\n6 18\ndirect\n0.333333 0.666667 0.541659 La\n0.666667 0.333333 0.041659 La\n0.666667 0.333333 0.458341 La\n0.333333 0.666667 0.958341 La\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n0.166640 0.333280 0.127497 Rh\n0.833360 0.666720 0.627497 Rh\n0.666720 0.833360 0.127497 Rh\n0.166640 0.833360 0.127497 Rh\n0.833360 0.166640 0.627497 Rh\n0.333280 0.166640 0.627497 Rh\n0.833360 0.666720 0.872503 Rh\n0.833360 0.166640 0.872503 Rh\n0.333280 0.166640 0.872503 Rh\n0.666720 0.833360 0.372503 Rh\n0.166640 0.833360 0.372503 Rh\n0.166640 0.333280 0.372503 Rh\n0.000000 0.000000 0.250000 Rh\n0.000000 0.000000 0.750000 Rh\n0.333333 0.666667 0.250000 Rh\n0.666667 0.333333 0.750000 Rh\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 24,
"nelements": 2,
"elements": [
"La",
"Rh"
],
"chemical_system": "La-Rh",
"density": 9.98026064888116,
"density_atomic": 0.053708297177478964,
"volume": 446.8583303002895,
"volume_molar": 11.212682353528818,
"formula_full": "La6 Rh18",
"formula_reduced": "LaRh3",
"formula_anonymous": "AB3",
"energy": -174.79382463,
"energy_per_atom": -7.28307602625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.79382463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.027000Z",
"spacegroup": 194
},
{
"id": "mp-1035896",
"created_at": "2022-09-04T14:48:08.320089Z",
"structure_string": "Y1 Mg14 C1 O16\n1.0\n4.289141 0.000000 0.000000\n0.000000 8.606299 0.000000\n0.000000 0.000000 8.841876\nY Mg C O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.731203 0.000000 Mg\n0.500000 0.268797 0.000000 Mg\n0.500000 0.744517 0.500000 Mg\n0.500000 0.255483 0.500000 Mg\n0.500000 0.000000 0.736470 Mg\n0.500000 0.500000 0.750146 Mg\n0.500000 0.000000 0.263530 Mg\n0.500000 0.500000 0.249854 Mg\n0.000000 0.734993 0.745235 Mg\n0.000000 0.265007 0.745235 Mg\n0.000000 0.734993 0.254765 Mg\n0.000000 0.265007 0.254765 Mg\n0.000000 0.500000 0.000000 C\n0.000000 0.000000 0.741657 O\n0.000000 0.500000 0.719850 O\n0.000000 0.000000 0.258343 O\n0.000000 0.500000 0.280150 O\n0.500000 0.750671 0.753364 O\n0.500000 0.249329 0.753364 O\n0.500000 0.750671 0.246636 O\n0.500000 0.249329 0.246636 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.743226 0.000000 O\n0.000000 0.256774 0.000000 O\n0.000000 0.754801 0.500000 O\n0.000000 0.245199 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-O-Y",
"density": 3.5469980027774985,
"density_atomic": 0.09804349959898914,
"volume": 326.3857382782563,
"volume_molar": 6.142315181150561,
"formula_full": "Y1 Mg14 C1 O16",
"formula_reduced": "YMg14CO16",
"formula_anonymous": "ABC14D16",
"energy": -204.30639159,
"energy_per_atom": -6.3845747371875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.31439159,
"band_gap": 0.3511000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9995655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.975000Z",
"spacegroup": 47
},
{
"id": "mp-1227960",
"created_at": "2022-09-04T14:48:08.323192Z",
"structure_string": "Ba1 La2 Co3 O9\n1.0\n2.761046 -4.782272 0.000000\n2.761046 4.782272 0.000000\n0.000000 0.000000 6.701020\nBa La Co O\n1 2 3 9\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.334806 La\n0.333333 0.666667 0.665194 La\n0.000000 0.000000 0.500000 Co\n0.666667 0.333333 0.835258 Co\n0.333333 0.666667 0.164742 Co\n0.656500 0.828250 0.345612 O\n0.343500 0.171750 0.654388 O\n0.000000 0.500000 0.000000 O\n0.828250 0.656500 0.654388 O\n0.500000 0.000000 0.000000 O\n0.171750 0.343500 0.345612 O\n0.828250 0.171750 0.654388 O\n0.500000 0.500000 0.000000 O\n0.171750 0.828250 0.345612 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"La",
"Co",
"O"
],
"chemical_system": "Ba-Co-La-O",
"density": 6.905705172639008,
"density_atomic": 0.0847641933236652,
"volume": 176.96151419413286,
"volume_molar": 7.1045809838653735,
"formula_full": "Ba1 La2 Co3 O9",
"formula_reduced": "BaLa2(CoO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -112.86009693,
"energy_per_atom": -7.524006462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.76309693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9268223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.120000Z",
"spacegroup": 164
},
{
"id": "mp-567248",
"created_at": "2022-09-04T14:48:08.330876Z",
"structure_string": "Yb4 Mn2 Sn5\n1.0\n2.310660 8.360104 0.000000\n-2.310660 8.360104 0.000000\n0.000000 2.305924 7.340751\nYb Mn Sn\n4 2 5\ndirect\n0.079494 0.079494 0.136794 Yb\n0.150263 0.150263 0.562422 Yb\n0.920506 0.920506 0.863206 Yb\n0.849737 0.849737 0.437578 Yb\n0.723992 0.723992 0.888639 Mn\n0.276008 0.276008 0.111361 Mn\n0.570756 0.570756 0.838646 Sn\n0.695939 0.695939 0.255899 Sn\n0.500000 0.500000 0.500000 Sn\n0.429244 0.429244 0.161354 Sn\n0.304061 0.304061 0.744101 Sn\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Yb",
"Mn",
"Sn"
],
"chemical_system": "Mn-Sn-Yb",
"density": 8.17123149701394,
"density_atomic": 0.03878595329222986,
"volume": 283.60782877041396,
"volume_molar": 15.526602413576459,
"formula_full": "Yb4 Mn2 Sn5",
"formula_reduced": "Yb4Mn2Sn5",
"formula_anonymous": "A2B4C5",
"energy": -49.13647216,
"energy_per_atom": -4.466952014545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.13647216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.14347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.750000Z",
"spacegroup": 12
},
{
"id": "mp-1247633",
"created_at": "2022-09-04T14:48:08.333213Z",
"structure_string": "Sr1 Ca7 Mn6 Cr2 O23\n1.0\n7.636311 0.003234 0.010805\n0.003253 7.669192 0.013428\n0.010834 0.013900 7.694918\nSr Ca Mn Cr O\n1 7 6 2 23\ndirect\n0.256231 0.256815 0.250943 Sr\n0.264976 0.251354 0.734614 Ca\n0.267974 0.728756 0.262301 Ca\n0.262997 0.750965 0.737300 Ca\n0.733077 0.260393 0.238077 Ca\n0.735127 0.269695 0.737337 Ca\n0.754383 0.748248 0.260839 Ca\n0.725294 0.731519 0.746446 Ca\n0.996728 0.000487 0.512799 Mn\n0.001812 0.509797 0.005085 Mn\n0.999905 0.505038 0.505117 Mn\n0.506318 0.002007 0.492006 Mn\n0.499911 0.501926 0.996585 Mn\n0.503105 0.501711 0.496864 Mn\n0.990497 0.991216 0.978846 Cr\n0.498415 0.997290 0.992536 Cr\n0.946906 0.939886 0.763313 O\n0.966412 0.462006 0.258391 O\n0.028282 0.553881 0.756677 O\n0.443778 0.976800 0.242471 O\n0.559125 0.021418 0.739887 O\n0.531828 0.525808 0.245882 O\n0.474204 0.476144 0.747834 O\n0.246561 0.008855 0.931818 O\n0.251638 0.004961 0.537207 O\n0.251059 0.499698 0.033675 O\n0.251675 0.502997 0.475642 O\n0.749199 0.983091 0.048679 O\n0.758944 0.010993 0.428532 O\n0.751835 0.503474 0.964846 O\n0.752105 0.506401 0.535969 O\n0.995019 0.213662 0.022337 O\n0.001844 0.251191 0.561612 O\n0.022700 0.791035 0.085892 O\n0.006413 0.755997 0.449965 O\n0.509485 0.249077 0.019020 O\n0.507909 0.252236 0.475453 O\n0.490222 0.750187 0.959090 O\n0.506104 0.752984 0.518114 O\n",
"nsites": 39,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.310381099545789,
"density_atomic": 0.0865425542099108,
"volume": 450.6453542543322,
"volume_molar": 6.958589118358085,
"formula_full": "Sr1 Ca7 Mn6 Cr2 O23",
"formula_reduced": "SrCa7Mn6Cr2O23",
"formula_anonymous": "AB2C6D7E23",
"energy": -302.25983028,
"energy_per_atom": -7.750252058461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.45283028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999793,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.561000Z",
"spacegroup": 1
}
]
}