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=energy_above_hull&page=59",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=57",
"results": [
{
"id": "mp-1246373",
"created_at": "2022-09-04T14:42:50.293218Z",
"structure_string": "Cr2 Fe2 N4\n1.0\n2.750041 0.000000 0.000000\n-1.375020 2.381359 0.000000\n0.000000 0.000000 10.073346\nCr Fe N\n2 2 4\ndirect\n0.666642 0.333284 0.250000 Cr\n0.333358 0.666716 0.750000 Cr\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.666736 0.333472 0.872210 N\n0.333264 0.666528 0.127790 N\n0.333264 0.666528 0.372210 N\n0.666736 0.333472 0.627790 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"N"
],
"chemical_system": "Cr-Fe-N",
"density": 6.839357878522299,
"density_atomic": 0.12126966973257364,
"volume": 65.96867970071794,
"volume_molar": 4.965908436363477,
"formula_full": "Cr2 Fe2 N4",
"formula_reduced": "CrFeN2",
"formula_anonymous": "ABC2",
"energy": -71.55351051000001,
"energy_per_atom": -8.944188813750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.10951051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5270624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.826000Z",
"spacegroup": 194
},
{
"id": "mp-1022005",
"created_at": "2022-09-04T14:42:50.296376Z",
"structure_string": "Na2 Mg12 Ni2\n1.0\n4.955406 0.000000 0.000000\n0.000000 6.292615 0.000000\n0.000000 0.000000 10.770134\nNa Mg Ni\n2 12 2\ndirect\n0.500000 0.500000 0.167557 Na\n0.500000 0.000000 0.667557 Na\n0.000000 0.241602 0.078107 Mg\n0.000000 0.758398 0.078107 Mg\n0.000000 0.500000 0.834443 Mg\n0.500000 0.233358 0.907493 Mg\n0.500000 0.766642 0.907493 Mg\n0.500000 0.500000 0.663947 Mg\n0.000000 0.741602 0.578107 Mg\n0.000000 0.258398 0.578107 Mg\n0.000000 0.000000 0.334443 Mg\n0.500000 0.733358 0.407493 Mg\n0.500000 0.266642 0.407493 Mg\n0.500000 0.000000 0.163947 Mg\n0.000000 0.500000 0.362853 Ni\n0.000000 0.000000 0.862853 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Ni"
],
"chemical_system": "Mg-Na-Ni",
"density": 2.249852895455765,
"density_atomic": 0.047641834090881165,
"volume": 335.8392955543763,
"volume_molar": 12.640446941048102,
"formula_full": "Na2 Mg12 Ni2",
"formula_reduced": "NaMg6Ni",
"formula_anonymous": "ABC6",
"energy": -31.61833118,
"energy_per_atom": -1.97614569875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.61833118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020436,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.374000Z",
"spacegroup": 38
},
{
"id": "mp-6018",
"created_at": "2022-09-04T14:42:50.303095Z",
"structure_string": "Ba6 Nd2 Ru4 O18\n1.0\n3.004922 -5.204677 0.000000\n3.004922 5.204677 0.000000\n0.000000 0.000000 14.920301\nBa Nd Ru O\n6 2 4 18\ndirect\n0.333333 0.666667 0.602881 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.397119 Ba\n0.666667 0.333333 0.102881 Ba\n0.333333 0.666667 0.897119 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.333333 0.666667 0.333647 Ru\n0.666667 0.333333 0.833647 Ru\n0.666667 0.333333 0.666353 Ru\n0.333333 0.666667 0.166353 Ru\n0.178138 0.821862 0.092666 O\n0.178138 0.356276 0.092666 O\n0.643724 0.821862 0.092666 O\n0.356276 0.178138 0.592666 O\n0.821862 0.643724 0.907334 O\n0.821862 0.178138 0.592666 O\n0.821862 0.643724 0.592666 O\n0.178138 0.821862 0.407334 O\n0.643724 0.821862 0.407334 O\n0.356276 0.178138 0.907334 O\n0.821862 0.178138 0.907334 O\n0.178138 0.356276 0.407334 O\n0.490962 0.981924 0.250000 O\n0.509038 0.490962 0.750000 O\n0.981924 0.490962 0.750000 O\n0.018076 0.509038 0.250000 O\n0.490962 0.509038 0.250000 O\n0.509038 0.018076 0.750000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Ru",
"O"
],
"chemical_system": "Ba-Nd-O-Ru",
"density": 6.421303652469426,
"density_atomic": 0.06428160155891056,
"volume": 466.69652392693797,
"volume_molar": 9.368373864302429,
"formula_full": "Ba6 Nd2 Ru4 O18",
"formula_reduced": "Ba3NdRu2O9",
"formula_anonymous": "AB2C3D9",
"energy": -224.42877117,
"energy_per_atom": -7.480959039,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.06277117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.004636,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.803000Z",
"spacegroup": 194
},
{
"id": "mp-1217038",
"created_at": "2022-09-04T14:42:50.305971Z",
"structure_string": "U1 Al6 Cu6\n1.0\n0.000000 6.120483 6.230575\n2.507213 0.000000 6.230575\n2.507213 6.120483 0.000000\nU Al Cu\n1 6 6\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.488281 0.733390 0.266610 Al\n0.511719 0.266610 0.733390 Al\n0.733390 0.488281 0.511719 Al\n0.266610 0.511719 0.488281 Al\n0.996450 0.651439 0.348561 Cu\n0.003550 0.348561 0.651439 Cu\n0.651439 0.996450 0.003550 Cu\n0.348561 0.003550 0.996450 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n",
"nsites": 13,
"nelements": 3,
"elements": [
"U",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-U",
"density": 6.783799825588424,
"density_atomic": 0.06798424854818104,
"volume": 191.2207647744578,
"volume_molar": 8.858141243897187,
"formula_full": "U1 Al6 Cu6",
"formula_reduced": "U(AlCu)6",
"formula_anonymous": "AB6C6",
"energy": -59.71475625,
"energy_per_atom": -4.593442788461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.71475625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6392434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.223000Z",
"spacegroup": 69
},
{
"id": "mp-1185715",
"created_at": "2022-09-04T14:42:50.306465Z",
"structure_string": "Mg16 Al12 Tl1\n1.0\n-5.292846 5.292846 5.292846\n5.292846 -5.292846 5.292846\n5.292846 5.292846 -5.292846\nMg Al Tl\n16 12 1\ndirect\n0.653784 0.000000 0.000000 Mg\n0.285318 0.600281 0.600281 Mg\n0.346216 0.346216 0.346216 Mg\n0.714682 0.314963 0.314963 Mg\n0.000000 0.685037 0.399719 Mg\n0.399719 0.000000 0.685037 Mg\n0.600281 0.600281 0.285318 Mg\n0.000000 0.000000 0.653784 Mg\n0.685037 0.399719 0.000000 Mg\n0.314963 0.714682 0.314963 Mg\n0.314963 0.314963 0.714682 Mg\n0.685037 0.000000 0.399719 Mg\n0.000000 0.653784 0.000000 Mg\n0.600281 0.285318 0.600281 Mg\n0.399719 0.685037 0.000000 Mg\n0.000000 0.399719 0.685037 Mg\n0.184279 0.812350 0.812350 Al\n0.815721 0.628071 0.628071 Al\n0.000000 0.371929 0.187650 Al\n0.371929 0.187650 0.000000 Al\n0.628071 0.815721 0.628071 Al\n0.812350 0.184279 0.812350 Al\n0.187650 0.371929 0.000000 Al\n0.187650 0.000000 0.371929 Al\n0.812350 0.812350 0.184279 Al\n0.371929 0.000000 0.187650 Al\n0.628071 0.628071 0.815721 Al\n0.000000 0.187650 0.371929 Al\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Tl"
],
"chemical_system": "Al-Mg-Tl",
"density": 2.567499966303876,
"density_atomic": 0.048895650983574956,
"volume": 593.0997832453788,
"volume_molar": 12.316311653204005,
"formula_full": "Mg16 Al12 Tl1",
"formula_reduced": "Mg16Al12Tl",
"formula_anonymous": "AB12C16",
"energy": -73.16512503,
"energy_per_atom": -2.522935345862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.16512503,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.693000Z",
"spacegroup": 217
},
{
"id": "mp-1221928",
"created_at": "2022-09-04T14:42:50.311954Z",
"structure_string": "Mn1 Cu2 Sn3 S8\n1.0\n6.373896 -3.720298 0.000000\n6.373896 3.720298 0.000000\n4.202443 0.000000 6.066848\nMn Cu Sn S\n1 2 3 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.381399 0.381399 0.381399 Cu\n0.618601 0.618601 0.618601 Cu\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.758288 0.237099 0.758288 S\n0.749138 0.749138 0.749138 S\n0.762901 0.241712 0.241712 S\n0.241712 0.241712 0.762901 S\n0.241712 0.762901 0.241712 S\n0.250862 0.250862 0.250862 S\n0.237099 0.758288 0.758288 S\n0.758288 0.758288 0.237099 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"Cu",
"Sn",
"S"
],
"chemical_system": "Cu-Mn-S-Sn",
"density": 4.586333097129387,
"density_atomic": 0.04865777256277588,
"volume": 287.72381600365867,
"volume_molar": 12.376523714131237,
"formula_full": "Mn1 Cu2 Sn3 S8",
"formula_reduced": "MnCu2Sn3S8",
"formula_anonymous": "AB2C3D8",
"energy": -72.03010543,
"energy_per_atom": -5.145007530714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.00610543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6820915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.433000Z",
"spacegroup": 166
},
{
"id": "mp-1232208",
"created_at": "2022-09-04T14:42:50.379999Z",
"structure_string": "Pm4 Mg2 Se8\n1.0\n-4.364626 4.364626 4.577863\n4.364626 -4.364626 4.577863\n4.364626 4.364626 -4.577863\nPm Mg Se\n4 2 8\ndirect\n0.875000 0.756922 0.381922 Pm\n0.506922 0.125000 0.881922 Pm\n0.375000 0.493078 0.618078 Pm\n0.243078 0.625000 0.118078 Pm\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.506817 0.377255 0.264696 Se\n0.757879 0.493183 0.870439 Se\n0.112559 0.242121 0.735304 Se\n0.622745 0.887441 0.129561 Se\n0.243183 0.007879 0.370439 Se\n0.992121 0.362559 0.235304 Se\n0.637441 0.872745 0.629561 Se\n0.127255 0.756817 0.764696 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Pm",
"Mg",
"Se"
],
"chemical_system": "Mg-Pm-Se",
"density": 5.999329759057659,
"density_atomic": 0.04013388315551376,
"volume": 348.83243033702365,
"volume_molar": 15.005128551017505,
"formula_full": "Pm4 Mg2 Se8",
"formula_reduced": "Pm2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -76.80304183999999,
"energy_per_atom": -5.485931559999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.02704184,
"band_gap": 1.6063999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.616000Z",
"spacegroup": 122
},
{
"id": "mp-1204612",
"created_at": "2022-09-04T14:42:50.342139Z",
"structure_string": "Ce16 C4 I24 N4\n1.0\n14.088599 0.000000 0.000000\n0.000000 14.088599 0.000000\n0.000000 0.000000 9.616453\nCe C I N\n16 4 24 4\ndirect\n0.909896 0.090104 0.500000 Ce\n0.090104 0.909896 0.500000 Ce\n0.409896 0.409896 0.000000 Ce\n0.590104 0.590104 0.000000 Ce\n0.586901 0.413099 0.309229 Ce\n0.413099 0.586901 0.309229 Ce\n0.086901 0.086901 0.809229 Ce\n0.913099 0.913099 0.809229 Ce\n0.413099 0.586901 0.690771 Ce\n0.586901 0.413099 0.690771 Ce\n0.913099 0.913099 0.190771 Ce\n0.086901 0.086901 0.190771 Ce\n0.347502 0.347502 0.500000 Ce\n0.652498 0.652498 0.500000 Ce\n0.847502 0.152498 0.000000 Ce\n0.152498 0.847502 0.000000 Ce\n0.464174 0.464174 0.500000 C\n0.535826 0.535826 0.500000 C\n0.964174 0.035826 0.000000 C\n0.035826 0.964174 0.000000 C\n0.719492 0.280508 0.500000 I\n0.280508 0.719492 0.500000 I\n0.219492 0.219492 0.000000 I\n0.780508 0.780508 0.000000 I\n0.170933 0.170933 0.500000 I\n0.829067 0.829067 0.500000 I\n0.670933 0.329067 0.000000 I\n0.329067 0.670933 0.000000 I\n0.735967 0.049348 0.248342 I\n0.264033 0.950652 0.248342 I\n0.235967 0.450652 0.748342 I\n0.764033 0.549348 0.748342 I\n0.264033 0.950652 0.751658 I\n0.735967 0.049348 0.751658 I\n0.764033 0.549348 0.251658 I\n0.235967 0.450652 0.251658 I\n0.049348 0.735967 0.248342 I\n0.950652 0.264033 0.248342 I\n0.450652 0.235967 0.748342 I\n0.549348 0.764033 0.748342 I\n0.950652 0.264033 0.751658 I\n0.049348 0.735967 0.751658 I\n0.549348 0.764033 0.251658 I\n0.450652 0.235967 0.251658 I\n0.500000 0.500000 0.151586 N\n0.000000 0.000000 0.651586 N\n0.500000 0.500000 0.848414 N\n0.000000 0.000000 0.348414 N\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ce",
"C",
"I",
"N"
],
"chemical_system": "C-Ce-I-N",
"density": 4.690497199986105,
"density_atomic": 0.025147262073196966,
"volume": 1908.756502409082,
"volume_molar": 23.94750069598494,
"formula_full": "Ce16 C4 I24 N4",
"formula_reduced": "Ce4CI6N",
"formula_anonymous": "ABC4D6",
"energy": -275.78990024,
"energy_per_atom": -5.7456229216666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.24990024,
"band_gap": 0.0080999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.301000Z",
"spacegroup": 136
},
{
"id": "mp-769478",
"created_at": "2022-09-04T14:42:50.342596Z",
"structure_string": "Li8 Ti8 V8 Co2 O36\n1.0\n2.978348 0.000000 0.000000\n0.000000 9.280999 0.000000\n0.000000 0.000000 24.368624\nLi Ti V Co O\n8 8 8 2 36\ndirect\n0.000000 0.196399 0.492765 Li\n0.000000 0.186563 0.689946 Li\n0.000000 0.313437 0.189946 Li\n0.000000 0.303601 0.992765 Li\n0.000000 0.696399 0.007235 Li\n0.000000 0.686563 0.810054 Li\n0.000000 0.813437 0.310054 Li\n0.000000 0.803601 0.507235 Li\n0.000000 0.985605 0.600726 Ti\n0.500000 0.168776 0.305579 Ti\n0.500000 0.331224 0.805579 Ti\n0.000000 0.514395 0.100726 Ti\n0.000000 0.485605 0.899274 Ti\n0.500000 0.668776 0.194421 Ti\n0.500000 0.831224 0.694421 Ti\n0.000000 0.014395 0.399274 Ti\n0.000000 0.989528 0.818341 V\n0.500000 0.162033 0.087586 V\n0.500000 0.337967 0.587586 V\n0.000000 0.510472 0.318341 V\n0.000000 0.489528 0.681659 V\n0.500000 0.662033 0.412414 V\n0.500000 0.837967 0.912414 V\n0.000000 0.010472 0.181659 V\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.979085 0.904191 O\n0.000000 0.020915 0.095809 O\n0.500000 0.068265 0.444849 O\n0.500000 0.029998 0.658025 O\n0.500000 0.162410 0.165349 O\n0.000000 0.120870 0.255298 O\n0.500000 0.148465 0.010379 O\n0.500000 0.124554 0.795663 O\n0.000000 0.194473 0.358162 O\n0.000000 0.191843 0.582378 O\n0.000000 0.308157 0.082378 O\n0.000000 0.305527 0.858162 O\n0.500000 0.375446 0.295663 O\n0.500000 0.351535 0.510379 O\n0.000000 0.379130 0.755298 O\n0.500000 0.337590 0.665349 O\n0.500000 0.470002 0.158025 O\n0.500000 0.431735 0.944849 O\n0.000000 0.479085 0.595809 O\n0.000000 0.520915 0.404191 O\n0.500000 0.568265 0.055151 O\n0.500000 0.529998 0.841975 O\n0.500000 0.662410 0.334651 O\n0.000000 0.620870 0.244702 O\n0.500000 0.648465 0.489621 O\n0.500000 0.624554 0.704337 O\n0.000000 0.694473 0.141838 O\n0.000000 0.691843 0.917622 O\n0.000000 0.808157 0.417622 O\n0.000000 0.805527 0.641838 O\n0.500000 0.875446 0.204337 O\n0.500000 0.851535 0.989621 O\n0.000000 0.879130 0.744702 O\n0.500000 0.837590 0.834651 O\n0.500000 0.970002 0.341975 O\n0.500000 0.931735 0.555151 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti-V",
"density": 3.795978496996031,
"density_atomic": 0.09204294711546643,
"volume": 673.5985965575611,
"volume_molar": 6.54275091001304,
"formula_full": "Li8 Ti8 V8 Co2 O36",
"formula_reduced": "Li4Ti4V4CoO18",
"formula_anonymous": "AB4C4D4E18",
"energy": -514.20146578,
"energy_per_atom": -8.293572028709677,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.59346578,
"band_gap": 0.8820000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0821357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.946000Z",
"spacegroup": 55
},
{
"id": "mp-1035527",
"created_at": "2022-09-04T14:42:50.348563Z",
"structure_string": "Li1 Mg14 Si1 O16\n1.0\n8.511524 0.000000 0.000000\n0.000000 8.511524 0.000000\n0.000000 -0.000000 4.252677\nLi Mg Si O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Li\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.242214 0.500000 Mg\n-0.000000 0.757786 0.500000 Mg\n0.500000 0.245849 0.500000 Mg\n0.500000 0.754151 0.500000 Mg\n0.242214 0.000000 0.500000 Mg\n0.245849 0.500000 0.500000 Mg\n0.757786 0.000000 0.500000 Mg\n0.754151 0.500000 0.500000 Mg\n0.242706 0.242706 0.000000 Mg\n0.242706 0.757294 0.000000 Mg\n0.757294 0.242706 -0.000000 Mg\n0.757294 0.757294 -0.000000 Mg\n0.500000 0.500000 0.000000 Si\n0.260139 0.000000 0.000000 O\n0.264196 0.500000 0.000000 O\n0.739861 0.000000 0.000000 O\n0.735804 0.500000 0.000000 O\n0.251588 0.251588 0.500000 O\n0.251588 0.748412 0.500000 O\n0.748412 0.251588 0.500000 O\n0.748412 0.748412 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.260139 0.000000 O\n-0.000000 0.739861 -0.000000 O\n0.500000 0.264196 0.000000 O\n0.500000 0.735804 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Si",
"O"
],
"chemical_system": "Li-Mg-O-Si",
"density": 3.402505377275605,
"density_atomic": 0.1038658845007131,
"volume": 308.0896114621765,
"volume_molar": 5.797996896621675,
"formula_full": "Li1 Mg14 Si1 O16",
"formula_reduced": "LiMg14SiO16",
"formula_anonymous": "ABC14D16",
"energy": -201.72111753,
"energy_per_atom": -6.3037849228125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.72911753,
"band_gap": 1.5004000000000008,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.381000Z",
"spacegroup": 123
},
{
"id": "mp-695403",
"created_at": "2022-09-04T14:42:50.354158Z",
"structure_string": "Ba6 La6 Mg3 Ti9 O36\n1.0\n-5.660860 0.000000 0.000000\n2.821077 4.913081 0.000000\n-0.024646 -0.046005 -27.588743\nBa La Mg Ti O\n6 6 3 9 36\ndirect\n0.833438 0.166181 0.288976 Ba\n0.166562 0.833819 0.711024 Ba\n0.500058 0.500550 0.626948 Ba\n0.833807 0.166747 0.542383 Ba\n0.166193 0.833253 0.457617 Ba\n0.499942 0.499450 0.373052 Ba\n0.169950 0.835648 0.205729 La\n0.495196 0.501821 0.123928 La\n0.832929 0.166972 0.041152 La\n0.504804 0.498179 0.876072 La\n0.167071 0.833028 0.958848 La\n0.830050 0.164352 0.794271 La\n0.835466 0.165452 0.163626 Mg\n0.500000 0.500000 0.000000 Mg\n0.164534 0.834548 0.836374 Mg\n0.164032 0.833156 0.081933 Ti\n0.492648 0.498831 0.243739 Ti\n0.507352 0.501169 0.756261 Ti\n0.835968 0.166844 0.918067 Ti\n0.168734 0.831298 0.329839 Ti\n0.831266 0.168702 0.670161 Ti\n0.168205 0.834458 0.584883 Ti\n0.831795 0.165542 0.415117 Ti\n0.500000 0.500000 0.500000 Ti\n0.329205 0.156823 0.286212 O\n0.165846 0.387967 0.208515 O\n0.341902 0.676009 0.289879 O\n0.802334 0.717680 0.052708 O\n0.330171 0.158548 0.041853 O\n0.091153 0.036274 0.132644 O\n0.596496 0.299131 0.199379 O\n0.853072 0.669259 0.283646 O\n0.471466 0.047118 0.887161 O\n0.000490 0.492041 0.877603 O\n0.756538 0.371924 0.967849 O\n0.243462 0.628076 0.032151 O\n0.669987 0.814738 0.203486 O\n0.999510 0.507959 0.122397 O\n0.528534 0.952882 0.112839 O\n0.146928 0.330741 0.716354 O\n0.670795 0.843177 0.713788 O\n0.403504 0.700869 0.800621 O\n0.908847 0.963726 0.867356 O\n0.669829 0.841452 0.958147 O\n0.197666 0.282320 0.947292 O\n0.835172 0.664353 0.542099 O\n0.333097 0.166687 0.542409 O\n0.998576 0.999149 0.627362 O\n0.658098 0.323991 0.710121 O\n0.330013 0.185262 0.796514 O\n0.834154 0.612033 0.791485 O\n0.502982 0.001467 0.373060 O\n0.662418 0.331690 0.457396 O\n0.337582 0.668310 0.542604 O\n0.002436 0.500077 0.627382 O\n0.497018 0.998533 0.626940 O\n0.001424 0.000851 0.372638 O\n0.666903 0.833313 0.457591 O\n0.164828 0.335647 0.457901 O\n0.997564 0.499923 0.372618 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Ba",
"La",
"Mg",
"Ti",
"O"
],
"chemical_system": "Ba-La-Mg-O-Ti",
"density": 5.923387121903232,
"density_atomic": 0.07819572276381753,
"volume": 767.3053957340363,
"volume_molar": 7.701368498363117,
"formula_full": "Ba6 La6 Mg3 Ti9 O36",
"formula_reduced": "Ba2La2MgTi3O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -509.1016929000001,
"energy_per_atom": -8.485028215000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.3696929,
"band_gap": 1.9234,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.048000Z",
"spacegroup": 2
},
{
"id": "mp-1175775",
"created_at": "2022-09-04T14:42:48.300035Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.934196 0.000000 0.000000\n-1.653864 -6.232544 0.000000\n-1.887690 0.309682 -7.643477\nLi Mn Co O\n9 2 5 16\ndirect\n0.126365 0.619050 0.870770 Li\n0.746430 0.247876 0.747697 Li\n0.008237 0.492349 0.503672 Li\n0.621284 0.126225 0.379686 Li\n0.877490 0.376628 0.123647 Li\n0.497063 0.011679 0.992003 Li\n0.374369 0.879583 0.623215 Li\n0.249122 0.748178 0.256015 Li\n0.248133 0.251205 0.747753 Li\n0.005385 0.001161 0.997990 Mn\n0.618587 0.620380 0.873415 Mn\n0.872346 0.880357 0.625143 Co\n0.490350 0.498316 0.504087 Co\n0.123326 0.126537 0.382252 Co\n0.754907 0.747838 0.250915 Co\n0.380684 0.371358 0.120283 Co\n0.929729 0.699118 0.051114 O\n0.568926 0.331602 0.933154 O\n0.783235 0.578866 0.691913 O\n0.424635 0.198775 0.545486 O\n0.674031 0.450577 0.300830 O\n0.306177 0.069093 0.171831 O\n0.150767 0.941180 0.818828 O\n0.052737 0.820626 0.428799 O\n0.329320 0.572082 0.698521 O\n0.930842 0.167164 0.561205 O\n0.200346 0.424497 0.323804 O\n0.841846 0.044396 0.187007 O\n0.076753 0.302234 0.957380 O\n0.695825 0.931911 0.831091 O\n0.577073 0.797565 0.441930 O\n0.463686 0.671590 0.058563 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.246880804662698,
"density_atomic": 0.11319618116882955,
"volume": 282.69504915782204,
"volume_molar": 5.320091806823513,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.86011583,
"energy_per_atom": -6.5268786196875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.34211583,
"band_gap": 0.5312000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0014187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.696000Z",
"spacegroup": 1
}
]
}