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_stable&page=60",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=58",
"results": [
{
"id": "mp-1205622",
"created_at": "2022-09-04T14:43:55.803783Z",
"structure_string": "Y2 P2 Ru4 C2\n1.0\n1.898602 -5.536919 0.000000\n1.898602 5.536919 0.000000\n0.000000 0.000000 7.070039\nY P Ru C\n2 2 4 2\ndirect\n0.544377 0.455623 0.250000 Y\n0.455623 0.544377 0.750000 Y\n0.268042 0.731958 0.250000 P\n0.731958 0.268042 0.750000 P\n0.834718 0.165282 0.053102 Ru\n0.165282 0.834718 0.946898 Ru\n0.165282 0.834718 0.553102 Ru\n0.834718 0.165282 0.446898 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Y",
"P",
"Ru",
"C"
],
"chemical_system": "C-P-Ru-Y",
"density": 7.462959124238362,
"density_atomic": 0.0672738202690735,
"volume": 148.64623355717333,
"volume_molar": 8.951685419251332,
"formula_full": "Y2 P2 Ru4 C2",
"formula_reduced": "YPRu2C",
"formula_anonymous": "ABCD2",
"energy": -86.06097477999998,
"energy_per_atom": -8.606097477999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.06097477999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.425000Z",
"spacegroup": 63
},
{
"id": "mp-1258701",
"created_at": "2022-09-04T14:43:55.817254Z",
"structure_string": "Al2 Os1 Rh1\n1.0\n-8.459012 0.000000 -4.883813\n-6.906966 2.329952 2.195590\n-6.220343 4.272016 1.006324\nAl Os Rh\n2 1 1\ndirect\n0.751348 0.000000 0.000000 Al\n0.248652 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Os\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"Os",
"Rh"
],
"chemical_system": "Al-Os-Rh",
"density": 4.339100787805506,
"density_atomic": 0.030113261697371024,
"volume": 132.831841339499,
"volume_molar": 19.99830114891125,
"formula_full": "Al2 Os1 Rh1",
"formula_reduced": "Al2OsRh",
"formula_anonymous": "ABC2",
"energy": -20.51267983,
"energy_per_atom": -5.1281699575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.51267983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5023815,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.575000Z",
"spacegroup": 71
},
{
"id": "mp-1246812",
"created_at": "2022-09-04T14:44:08.637468Z",
"structure_string": "Sr2 Mg1 N2\n1.0\n3.694387 -1.020628 0.481075\n-2.731083 4.730374 0.000000\n1.279569 0.738759 7.249091\nSr Mg N\n2 1 2\ndirect\n0.670125 0.335062 0.329744 Sr\n0.329875 0.664938 0.670256 Sr\n0.000000 0.000000 0.000000 Mg\n0.288105 0.144052 0.711887 N\n0.711895 0.855948 0.288113 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"N"
],
"chemical_system": "Mg-N-Sr",
"density": 3.6831139605855343,
"density_atomic": 0.0487352493105774,
"volume": 102.59514562316623,
"volume_molar": 12.356848164708097,
"formula_full": "Sr2 Mg1 N2",
"formula_reduced": "Sr2MgN2",
"formula_anonymous": "AB2C2",
"energy": -24.8494939,
"energy_per_atom": -4.969898779999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.1274939,
"band_gap": 0.1204,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.354000Z",
"spacegroup": 139
},
{
"id": "mp-763204",
"created_at": "2022-09-04T14:43:55.470175Z",
"structure_string": "Mn8 O8 F8\n1.0\n3.080943 0.000000 0.000000\n0.000000 4.816070 0.000000\n0.000000 0.173501 18.943601\nMn O F\n8 8 8\ndirect\n0.000000 0.073488 0.625000 Mn\n0.000000 0.926512 0.375000 Mn\n0.000000 0.919237 0.125751 Mn\n0.000000 0.080763 0.874249 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.351784 0.249011 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.648216 0.750989 Mn\n0.500000 0.763892 0.424883 O\n0.500000 0.903703 0.674701 O\n0.000000 0.662773 0.049561 O\n0.000000 0.812291 0.799143 O\n0.000000 0.187709 0.200857 O\n0.000000 0.337227 0.950439 O\n0.500000 0.236108 0.575117 O\n0.500000 0.096297 0.325299 O\n0.500000 0.692174 0.175436 F\n0.500000 0.865927 0.920722 F\n0.000000 0.710754 0.548263 F\n0.000000 0.573011 0.295313 F\n0.000000 0.289246 0.451737 F\n0.000000 0.426989 0.704687 F\n0.500000 0.134073 0.079278 F\n0.500000 0.307826 0.824564 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.250430578937908,
"density_atomic": 0.08538316508305767,
"volume": 281.085855468741,
"volume_molar": 7.053077446990725,
"formula_full": "Mn8 O8 F8",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -184.33897971,
"energy_per_atom": -7.68079082125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.80297971,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.000049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.797000Z",
"spacegroup": 10
},
{
"id": "mp-560684",
"created_at": "2022-09-04T14:43:55.476508Z",
"structure_string": "La12 Mo24 O60\n1.0\n4.447169 -7.702722 0.000000\n4.447169 7.702722 0.000000\n0.000000 0.000000 18.967694\nLa Mo O\n12 24 60\ndirect\n0.333333 0.666667 0.998724 La\n0.666667 0.333333 0.498724 La\n0.009022 0.504511 0.348606 La\n0.504511 0.009022 0.848606 La\n0.495489 0.504511 0.348606 La\n0.990978 0.495489 0.848606 La\n0.000000 0.000000 0.273012 La\n0.504511 0.495489 0.848606 La\n0.666667 0.333333 0.012294 La\n0.333333 0.666667 0.512294 La\n0.000000 0.000000 0.773011 La\n0.495489 0.990978 0.348606 La\n0.892382 0.784763 0.052912 Mo\n0.784942 0.215058 0.683755 Mo\n0.106195 0.893805 0.940004 Mo\n0.448734 0.897468 0.675847 Mo\n0.551266 0.448734 0.175847 Mo\n0.893805 0.787609 0.440004 Mo\n0.215058 0.784942 0.183755 Mo\n0.784942 0.569885 0.683755 Mo\n0.551266 0.102532 0.175847 Mo\n0.569885 0.784942 0.183755 Mo\n0.215058 0.430115 0.183755 Mo\n0.897468 0.448734 0.175847 Mo\n0.893805 0.106195 0.440004 Mo\n0.107618 0.215237 0.552912 Mo\n0.215237 0.107618 0.052912 Mo\n0.212391 0.106195 0.440004 Mo\n0.430115 0.215058 0.683755 Mo\n0.448734 0.551266 0.675847 Mo\n0.102532 0.551266 0.675847 Mo\n0.107618 0.892382 0.552912 Mo\n0.106195 0.212391 0.940004 Mo\n0.784763 0.892382 0.552912 Mo\n0.787609 0.893805 0.940004 Mo\n0.892382 0.107618 0.052912 Mo\n0.102356 0.897644 0.369823 O\n0.897644 0.102356 0.869823 O\n0.565738 0.434262 0.616884 O\n0.004722 0.668501 0.246171 O\n0.204713 0.102356 0.869823 O\n0.105064 0.210127 0.117608 O\n0.675131 0.666882 0.991457 O\n0.336221 0.331499 0.746171 O\n0.105064 0.894936 0.117608 O\n0.225392 0.450783 0.609720 O\n0.894936 0.789873 0.617608 O\n0.774608 0.225392 0.109720 O\n0.453985 0.226993 0.390815 O\n0.666667 0.333333 0.233540 O\n0.773007 0.226993 0.390815 O\n0.789873 0.894936 0.117608 O\n0.666667 0.333333 0.893505 O\n0.666882 0.675131 0.491457 O\n0.226993 0.773007 0.890815 O\n0.331499 0.336221 0.246171 O\n0.324869 0.333118 0.491457 O\n0.225392 0.774608 0.609720 O\n0.795287 0.897644 0.369823 O\n0.549217 0.774608 0.609720 O\n0.675131 0.008249 0.991457 O\n0.668501 0.663779 0.746171 O\n0.666882 0.991751 0.491457 O\n0.331499 0.995278 0.246171 O\n0.336221 0.004722 0.746171 O\n0.666667 0.333333 0.741238 O\n0.210127 0.105064 0.617608 O\n0.333333 0.666667 0.241238 O\n0.333333 0.666667 0.393505 O\n0.897644 0.795287 0.869823 O\n0.434262 0.565738 0.116884 O\n0.324869 0.991751 0.491457 O\n0.131476 0.565738 0.116884 O\n0.774608 0.549217 0.109720 O\n0.991751 0.324869 0.991457 O\n0.333333 0.666667 0.733540 O\n0.102356 0.204713 0.369823 O\n0.995278 0.331499 0.746171 O\n0.868524 0.434262 0.616884 O\n0.004722 0.336221 0.246171 O\n0.450783 0.225392 0.109720 O\n0.333118 0.324869 0.991457 O\n0.894936 0.105064 0.617608 O\n0.546015 0.773007 0.890815 O\n0.663779 0.668501 0.246171 O\n0.008249 0.333118 0.491457 O\n0.773007 0.546015 0.390815 O\n0.333118 0.008249 0.991457 O\n0.226993 0.453985 0.890815 O\n0.668501 0.004722 0.746171 O\n0.663779 0.995278 0.246171 O\n0.991751 0.666882 0.991457 O\n0.565738 0.131476 0.616884 O\n0.008249 0.675131 0.491457 O\n0.434262 0.868524 0.116884 O\n0.995278 0.663779 0.746171 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 6.298974605179213,
"density_atomic": 0.0738752298347368,
"volume": 1299.4883429094923,
"volume_molar": 8.151772621854281,
"formula_full": "La12 Mo24 O60",
"formula_reduced": "LaMo2O5",
"formula_anonymous": "AB2C5",
"energy": -838.2932443999998,
"energy_per_atom": -8.732221295833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -720.2252444,
"band_gap": 0.6293999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.8047348,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.466000Z",
"spacegroup": 186
},
{
"id": "mp-1233689",
"created_at": "2022-09-04T14:43:55.479201Z",
"structure_string": "Mg1 Fe10 O9 F11\n1.0\n4.802025 -0.252497 0.000000\n-0.250761 4.841089 0.000000\n0.000000 0.000000 15.910412\nMg Fe O F\n1 10 9 11\ndirect\n0.244447 0.733273 0.200000 Mg\n0.005418 0.982245 0.984946 Fe\n0.889757 0.101452 0.200000 Fe\n0.005418 0.982245 0.415054 Fe\n0.034483 0.011857 0.614526 Fe\n0.034483 0.011857 0.785474 Fe\n0.518468 0.478103 0.085490 Fe\n0.497767 0.477692 0.500211 Fe\n0.518468 0.478103 0.314510 Fe\n0.459433 0.514970 0.700000 Fe\n0.497767 0.477692 0.899789 Fe\n0.211169 0.800914 0.700000 O\n0.300023 0.281620 0.992222 O\n0.276498 0.312295 0.200000 O\n0.300023 0.281620 0.407778 O\n0.320363 0.319571 0.599843 O\n0.320363 0.319571 0.800157 O\n0.709498 0.687047 0.989142 O\n0.682320 0.712678 0.200000 O\n0.709498 0.687047 0.410858 O\n0.202082 0.789153 0.082903 F\n0.202082 0.789153 0.317097 F\n0.206143 0.798473 0.507501 F\n0.206143 0.798473 0.892499 F\n0.708610 0.711010 0.602254 F\n0.708610 0.711010 0.797746 F\n0.800604 0.184336 0.081303 F\n0.812461 0.185310 0.506731 F\n0.800604 0.184336 0.318697 F\n0.812461 0.185310 0.893269 F\n0.796206 0.219912 0.700000 F\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.21246357845095,
"density_atomic": 0.08404216995666229,
"volume": 368.86244150984743,
"volume_molar": 7.165617883385704,
"formula_full": "Mg1 Fe10 O9 F11",
"formula_reduced": "MgFe10O9F11",
"formula_anonymous": "AB9C10D11",
"energy": -215.26142663,
"energy_per_atom": -6.943916988064516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.43642663,
"band_gap": 0.0076,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.585000Z",
"spacegroup": 6
},
{
"id": "mp-1032837",
"created_at": "2022-09-04T14:43:55.479299Z",
"structure_string": "Li1 Y1 Mg6 O8\n1.0\n8.820977 0.000000 0.000000\n0.000000 4.366208 0.000000\n0.000000 0.000000 4.366208\nLi Y Mg O\n1 1 6 8\ndirect\n0.500000 0.000000 -0.000000 Li\n0.000000 0.000000 -0.000000 Y\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.274203 0.000000 0.500000 Mg\n0.725797 -0.000000 0.500000 Mg\n0.274203 0.500000 0.000000 Mg\n0.725797 0.500000 -0.000000 Mg\n0.253527 -0.000000 -0.000000 O\n0.746473 0.000000 0.000000 O\n0.246277 0.500000 0.500000 O\n0.753723 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Y",
"Mg",
"O"
],
"chemical_system": "Li-Mg-O-Y",
"density": 3.650397695191657,
"density_atomic": 0.09514685790508928,
"volume": 168.16109698504485,
"volume_molar": 6.329311227499698,
"formula_full": "Li1 Y1 Mg6 O8",
"formula_reduced": "LiYMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -105.60669993,
"energy_per_atom": -6.600418745625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.11069993,
"band_gap": 5.4163,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.025000Z",
"spacegroup": 123
},
{
"id": "mp-1026972",
"created_at": "2022-09-04T14:43:55.481226Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n1.699909 -2.944329 0.000000\n1.699909 2.944329 0.000000\n0.000000 0.000000 38.763606\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.000000 0.000000 0.705896 Te\n0.333333 0.666667 0.420999 Te\n0.333333 0.666667 0.518114 Te\n0.000000 0.000000 0.609324 Te\n0.000000 0.000000 0.093937 Mo\n0.333333 0.666667 0.281822 Mo\n0.333333 0.666667 0.657650 Mo\n0.000000 0.000000 0.469570 W\n0.333333 0.666667 0.051348 Se\n0.333333 0.666667 0.136502 Se\n0.000000 0.000000 0.320537 S\n0.000000 0.000000 0.243050 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.152868796885392,
"density_atomic": 0.030925381790746127,
"volume": 388.0307794159808,
"volume_molar": 19.473133107129563,
"formula_full": "Te4 Mo3 W1 Se2 S2",
"formula_reduced": "Te4Mo3W(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -81.95880582000001,
"energy_per_atom": -6.8299004850000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.32080582,
"band_gap": 0.0272999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0328277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.099000Z",
"spacegroup": 156
},
{
"id": "mp-675600",
"created_at": "2022-09-04T14:43:55.486567Z",
"structure_string": "Hf6 Pb1 O18\n1.0\n4.142393 5.878912 0.000000\n-4.142393 5.878912 0.000000\n0.000000 2.938977 8.749202\nHf Pb O\n6 1 18\ndirect\n0.161443 0.669603 0.337961 Hf\n0.500000 0.000000 0.000000 Hf\n0.838557 0.330397 0.662039 Hf\n0.669603 0.161443 0.337961 Hf\n0.000000 0.500000 0.000000 Hf\n0.330397 0.838557 0.662039 Hf\n0.500000 0.500000 0.000000 Pb\n0.251337 0.748663 0.500000 O\n0.897966 0.420550 0.840597 O\n0.579450 0.102034 0.159403 O\n0.420408 0.420408 0.317472 O\n0.740468 0.740468 0.000128 O\n0.083014 0.083014 0.667397 O\n0.748663 0.251337 0.500000 O\n0.000000 0.500000 0.500000 O\n0.102034 0.579450 0.159403 O\n0.340470 0.818729 0.159365 O\n0.420550 0.897966 0.840597 O\n0.659530 0.181271 0.840635 O\n0.916986 0.916986 0.332603 O\n0.259532 0.259532 0.999872 O\n0.579592 0.579592 0.682528 O\n0.500000 0.000000 0.500000 O\n0.818729 0.340470 0.159365 O\n0.181271 0.659530 0.840635 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Hf",
"Pb",
"O"
],
"chemical_system": "Hf-O-Pb",
"density": 6.102811930575182,
"density_atomic": 0.058666923026580116,
"volume": 426.1345015260694,
"volume_molar": 10.2649678035297,
"formula_full": "Hf6 Pb1 O18",
"formula_reduced": "Hf6PbO18",
"formula_anonymous": "AB6C18",
"energy": -218.44569447,
"energy_per_atom": -8.7378277788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.07969447,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9993236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.382000Z",
"spacegroup": 12
},
{
"id": "mp-1204124",
"created_at": "2022-09-04T14:43:55.540124Z",
"structure_string": "Lu4 N12 O52\n1.0\n9.895232 0.000000 0.000000\n0.000000 7.468071 0.000000\n0.000000 6.297624 13.714083\nLu N O\n4 12 52\ndirect\n0.967987 0.232681 0.223716 Lu\n0.532013 0.232681 0.723716 Lu\n0.032013 0.767319 0.776284 Lu\n0.467987 0.767319 0.276284 Lu\n0.964201 0.818063 0.326479 N\n0.535799 0.818063 0.826479 N\n0.035799 0.181937 0.673521 N\n0.464201 0.181937 0.173521 N\n0.098781 0.253759 0.381096 N\n0.401219 0.253759 0.881096 N\n0.901219 0.746241 0.618904 N\n0.598781 0.746241 0.118904 N\n0.946592 0.649312 0.111400 N\n0.553408 0.649312 0.611400 N\n0.053408 0.350688 0.888600 N\n0.446592 0.350688 0.388600 N\n0.070560 0.919009 0.281083 O\n0.429440 0.919009 0.781083 O\n0.929440 0.080991 0.718917 O\n0.570560 0.080991 0.218917 O\n0.856559 0.926367 0.310707 O\n0.643441 0.926367 0.810707 O\n0.143441 0.073633 0.689293 O\n0.356559 0.073633 0.189293 O\n0.967946 0.643131 0.378124 O\n0.532054 0.643131 0.878124 O\n0.032054 0.356869 0.621876 O\n0.467946 0.356869 0.121876 O\n0.972508 0.207874 0.380722 O\n0.527492 0.207874 0.880722 O\n0.027492 0.792126 0.619278 O\n0.472508 0.792126 0.119278 O\n0.163985 0.284413 0.301750 O\n0.336015 0.284413 0.801750 O\n0.836015 0.715587 0.698250 O\n0.663985 0.715587 0.198250 O\n0.152362 0.265868 0.451259 O\n0.347638 0.265868 0.951259 O\n0.847638 0.734132 0.548741 O\n0.652362 0.734132 0.048741 O\n0.926181 0.523524 0.073758 O\n0.573819 0.523524 0.573758 O\n0.073819 0.476476 0.926242 O\n0.426181 0.476476 0.426242 O\n0.967963 0.570279 0.203590 O\n0.532037 0.570279 0.703590 O\n0.032037 0.429721 0.796410 O\n0.467963 0.429721 0.296410 O\n0.946319 0.827050 0.062014 O\n0.553681 0.827050 0.562014 O\n0.053681 0.172950 0.937986 O\n0.446319 0.172950 0.437986 O\n0.827745 0.176525 0.085736 O\n0.672255 0.176525 0.585736 O\n0.172255 0.823475 0.914264 O\n0.327745 0.823475 0.414264 O\n0.751480 0.319274 0.236627 O\n0.748520 0.319274 0.736627 O\n0.248520 0.680726 0.763373 O\n0.251480 0.680726 0.263373 O\n0.139719 0.296049 0.112816 O\n0.360281 0.296049 0.612816 O\n0.860281 0.703951 0.887184 O\n0.639719 0.703951 0.387184 O\n0.750944 0.276705 0.520660 O\n0.749056 0.276705 0.020660 O\n0.249056 0.723295 0.479340 O\n0.250944 0.723295 0.979340 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Lu",
"N",
"O"
],
"chemical_system": "Lu-N-O",
"density": 2.7853236895076905,
"density_atomic": 0.06709771335803077,
"volume": 1013.4473530737876,
"volume_molar": 8.975180313323186,
"formula_full": "Lu4 N12 O52",
"formula_reduced": "LuN3O13",
"formula_anonymous": "AB3C13",
"energy": -410.77738853,
"energy_per_atom": -6.040843948970588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.40538853,
"band_gap": 0.3191000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.1322713,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.984000Z",
"spacegroup": 14
},
{
"id": "mp-767070",
"created_at": "2022-09-04T14:43:55.489937Z",
"structure_string": "Li1 La5 Ti8 O24\n1.0\n5.508063 0.000000 0.000000\n-0.012305 9.572139 0.000000\n-0.068603 -3.262984 9.032189\nLi La Ti O\n1 5 8 24\ndirect\n0.173913 0.112002 0.695839 Li\n0.252978 0.868688 0.873789 La\n0.746882 0.625962 0.626125 La\n0.257673 0.370616 0.376290 La\n0.748971 0.122640 0.130537 La\n0.254984 0.618808 0.119866 La\n0.755866 0.236970 0.510842 Ti\n0.736073 0.006283 0.743666 Ti\n0.749428 0.503230 0.251577 Ti\n0.753727 0.744508 0.003673 Ti\n0.253946 0.482128 0.749056 Ti\n0.254629 0.997124 0.265555 Ti\n0.245519 0.760952 0.501030 Ti\n0.248213 0.250527 0.997846 Ti\n0.714716 0.854604 0.855631 O\n0.481215 0.620757 0.894768 O\n0.493036 0.888191 0.619833 O\n0.290295 0.643304 0.642189 O\n0.812617 0.137331 0.639701 O\n0.789846 0.637895 0.137359 O\n0.494124 0.113861 0.881228 O\n0.505047 0.386739 0.613276 O\n0.488316 0.878436 0.114573 O\n0.006000 0.635093 0.871897 O\n0.487963 0.615157 0.377708 O\n0.006311 0.870304 0.638930 O\n0.222735 0.845290 0.345446 O\n0.221778 0.361026 0.862659 O\n0.714044 0.357783 0.352343 O\n0.483636 0.396578 0.119570 O\n0.998423 0.603299 0.399342 O\n0.498836 0.122117 0.383629 O\n0.000380 0.897102 0.101943 O\n0.002595 0.101406 0.896480 O\n0.000252 0.400618 0.599340 O\n0.291675 0.143305 0.141062 O\n0.000521 0.138965 0.361348 O\n0.007140 0.373204 0.136952 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"La",
"Ti",
"O"
],
"chemical_system": "La-Li-O-Ti",
"density": 5.120231401242851,
"density_atomic": 0.07979628714041989,
"volume": 476.2126329653694,
"volume_molar": 7.546893440546501,
"formula_full": "Li1 La5 Ti8 O24",
"formula_reduced": "LiLa5Ti8O24",
"formula_anonymous": "AB5C8D24",
"energy": -346.32269689,
"energy_per_atom": -9.113755181315788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.83469689,
"band_gap": 2.1172000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.65e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.503000Z",
"spacegroup": 1
},
{
"id": "mp-1204540",
"created_at": "2022-09-04T14:43:53.233823Z",
"structure_string": "Ca3 Cd3 N12 O36\n1.0\n3.798866 -6.579828 0.000000\n3.798866 6.579828 0.000000\n0.000000 0.000000 18.283462\nCa Cd N O\n3 3 12 36\ndirect\n0.000000 0.510871 0.833333 Ca\n0.489129 0.489129 0.500000 Ca\n0.510871 0.000000 0.166667 Ca\n0.985920 0.985920 0.000000 Cd\n0.014080 0.000000 0.666667 Cd\n0.000000 0.014080 0.333333 Cd\n0.253860 0.947276 0.892430 N\n0.052724 0.306583 0.559097 N\n0.693417 0.746140 0.225764 N\n0.947276 0.253860 0.107570 N\n0.306583 0.052724 0.440903 N\n0.746140 0.693417 0.774236 N\n0.784804 0.098626 0.894158 N\n0.901374 0.686178 0.560824 N\n0.313822 0.215196 0.227491 N\n0.098626 0.784804 0.105842 N\n0.686178 0.901374 0.439176 N\n0.215196 0.313822 0.772509 N\n0.316073 0.116609 0.918202 O\n0.883391 0.199464 0.584869 O\n0.800536 0.683927 0.251535 O\n0.116609 0.316073 0.081798 O\n0.199464 0.883391 0.415131 O\n0.683927 0.800536 0.748465 O\n0.082125 0.802589 0.915780 O\n0.197411 0.279536 0.582447 O\n0.720464 0.917875 0.249114 O\n0.802589 0.082125 0.084220 O\n0.279536 0.197411 0.417553 O\n0.917875 0.720464 0.750886 O\n0.704328 0.919824 0.919088 O\n0.080176 0.784504 0.585755 O\n0.215496 0.295672 0.252421 O\n0.919824 0.704328 0.080912 O\n0.784504 0.080176 0.414245 O\n0.295672 0.215496 0.747579 O\n0.960856 0.234557 0.920588 O\n0.765443 0.726299 0.587255 O\n0.273701 0.039144 0.253922 O\n0.234557 0.960856 0.079412 O\n0.726299 0.765443 0.412745 O\n0.039144 0.273701 0.746078 O\n0.292234 0.804535 0.779668 O\n0.195465 0.487699 0.446334 O\n0.512301 0.707766 0.113001 O\n0.804535 0.292234 0.220332 O\n0.487699 0.195465 0.553666 O\n0.707766 0.512301 0.886999 O\n0.294408 0.445426 0.821691 O\n0.554574 0.848982 0.488358 O\n0.151018 0.705592 0.155024 O\n0.445426 0.294408 0.178309 O\n0.848982 0.554574 0.511642 O\n0.705592 0.151018 0.844976 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ca",
"Cd",
"N",
"O"
],
"chemical_system": "Ca-Cd-N-O",
"density": 2.1828568366134666,
"density_atomic": 0.05907950051610214,
"volume": 914.0226225386297,
"volume_molar": 10.19328313102218,
"formula_full": "Ca3 Cd3 N12 O36",
"formula_reduced": "CaCd(NO3)4",
"formula_anonymous": "ABC4D12",
"energy": -332.64062926,
"energy_per_atom": -6.160011652962964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.90862926,
"band_gap": 0.9696,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0079265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.977000Z",
"spacegroup": 154
}
]
}