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=58",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=56",
"results": [
{
"id": "mp-768408",
"created_at": "2022-09-04T14:45:41.151746Z",
"structure_string": "Li24 Ti5 Cr7 O36\n1.0\n5.050556 0.000000 0.000000\n0.790480 9.763388 0.000000\n2.505229 1.953635 13.028404\nLi Ti Cr O\n24 5 7 36\ndirect\n0.670628 0.000552 0.167100 Li\n0.561838 0.000993 0.384158 Li\n0.248038 0.748775 0.750728 Li\n0.584283 0.750324 0.081489 Li\n0.064309 0.498520 0.888040 Li\n0.401791 0.498883 0.222205 Li\n0.160972 0.498224 0.667177 Li\n0.497999 0.501835 0.001406 Li\n0.264465 0.500747 0.443813 Li\n0.082214 0.250238 0.583476 Li\n0.994889 0.000339 0.500918 Li\n0.768624 0.000240 0.946819 Li\n0.105241 0.998529 0.282090 Li\n0.901189 0.001004 0.718932 Li\n0.230270 0.000147 0.051138 Li\n0.915745 0.750946 0.417078 Li\n0.737319 0.501139 0.554808 Li\n0.833845 0.500615 0.333854 Li\n0.604534 0.501952 0.778895 Li\n0.931176 0.499991 0.110654 Li\n0.416882 0.250584 0.917017 Li\n0.331476 0.999705 0.834415 Li\n0.748527 0.250052 0.248470 Li\n0.436237 0.998942 0.613239 Li\n0.357866 0.755033 0.525886 Ti\n0.309058 0.247002 0.139992 Ti\n0.030105 0.746866 0.192953 Ti\n0.531149 0.246978 0.695191 Ti\n0.632964 0.254796 0.471913 Ti\n0.860114 0.253023 0.025619 Cr\n0.475428 0.750193 0.305463 Cr\n0.976502 0.248523 0.808060 Cr\n0.189266 0.249496 0.360002 Cr\n0.699040 0.748414 0.864189 Cr\n0.798049 0.750292 0.641270 Cr\n0.142006 0.749502 0.969769 Cr\n0.933437 0.862455 0.069142 O\n0.716826 0.633761 0.213925 O\n0.428455 0.365219 0.571376 O\n0.497530 0.361685 0.354909 O\n0.615721 0.366806 0.118458 O\n0.257275 0.863940 0.404419 O\n0.217492 0.133015 0.715134 O\n0.330257 0.138692 0.475363 O\n0.555753 0.134251 0.047344 O\n0.004217 0.861803 0.859535 O\n0.115971 0.864220 0.619503 O\n0.339149 0.861286 0.190644 O\n0.409908 0.135309 0.261030 O\n0.829860 0.637195 0.975150 O\n0.044357 0.635563 0.550490 O\n0.169434 0.637600 0.310872 O\n0.900643 0.638202 0.765857 O\n0.238195 0.636569 0.094065 O\n0.757584 0.360369 0.908335 O\n0.094938 0.361594 0.241043 O\n0.835092 0.361799 0.692588 O\n0.948975 0.366486 0.452801 O\n0.162733 0.362128 0.022579 O\n0.598845 0.860533 0.735846 O\n0.669134 0.137366 0.811847 O\n0.889365 0.136070 0.380385 O\n0.998443 0.137455 0.141361 O\n0.458946 0.864772 0.948102 O\n0.664435 0.864308 0.522228 O\n0.779936 0.864407 0.285357 O\n0.736467 0.136044 0.595863 O\n0.375075 0.636911 0.883993 O\n0.507463 0.636949 0.644433 O\n0.571663 0.638122 0.425630 O\n0.276915 0.364842 0.786618 O\n0.075472 0.138877 0.925550 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.4787345107143057,
"density_atomic": 0.11207313994233388,
"volume": 642.4376084853774,
"volume_molar": 5.373402371967656,
"formula_full": "Li24 Ti5 Cr7 O36",
"formula_reduced": "Li24Ti5Cr7O36",
"formula_anonymous": "A5B7C24D36",
"energy": -514.04290158,
"energy_per_atom": -7.139484744166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.31790158,
"band_gap": 1.1906,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9997052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.360000Z",
"spacegroup": 1
},
{
"id": "mp-1245967",
"created_at": "2022-09-04T14:45:41.156691Z",
"structure_string": "Zn6 W2 N8\n1.0\n6.585372 0.000000 0.000000\n0.000000 5.699635 0.000000\n0.000000 0.000000 5.378179\nZn W N\n6 2 8\ndirect\n0.251386 0.832227 0.730629 Zn\n0.248614 0.167773 0.230629 Zn\n0.748614 0.832227 0.730629 Zn\n0.751386 0.167773 0.230629 Zn\n0.000000 0.333526 0.729708 Zn\n0.500000 0.666474 0.229708 Zn\n0.000000 0.670217 0.229376 W\n0.500000 0.329783 0.729376 W\n0.763656 0.826473 0.113571 N\n0.736344 0.173527 0.613571 N\n0.236344 0.826473 0.113571 N\n0.263656 0.173527 0.613571 N\n0.000000 0.357467 0.113113 N\n0.500000 0.642533 0.613113 N\n0.000000 0.671284 0.578663 N\n0.500000 0.328716 0.078663 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"W",
"N"
],
"chemical_system": "N-W-Zn",
"density": 7.174578559595137,
"density_atomic": 0.07926060309867491,
"volume": 201.86573624832144,
"volume_molar": 7.597899239427663,
"formula_full": "Zn6 W2 N8",
"formula_reduced": "Zn3WN4",
"formula_anonymous": "AB3C4",
"energy": -107.07005677,
"energy_per_atom": -6.691878548125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.18205677,
"band_gap": 2.4933,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.985000Z",
"spacegroup": 31
},
{
"id": "mp-1216985",
"created_at": "2022-09-04T14:45:41.165128Z",
"structure_string": "Tm2 Mn12 Ga1 Ge11\n1.0\n-2.586710 -4.480312 0.000600\n-2.589395 4.481863 -0.000300\n0.000938 0.001624 -16.252238\nTm Mn Ga Ge\n2 12 1 11\ndirect\n0.999968 0.000000 0.000711 Tm\n0.000009 0.000000 0.499938 Tm\n0.999982 0.499993 0.124150 Mn\n0.000003 0.499989 0.625145 Mn\n0.499982 0.000000 0.124152 Mn\n0.500009 0.000000 0.625179 Mn\n0.499989 0.500007 0.124150 Mn\n0.500015 0.500011 0.625145 Mn\n0.999975 0.499987 0.375510 Mn\n0.000004 0.499990 0.874818 Mn\n0.499984 0.000000 0.375519 Mn\n0.499998 0.000000 0.874770 Mn\n0.499988 0.500013 0.375510 Mn\n0.500014 0.500010 0.874818 Mn\n0.999996 0.000000 0.172638 Ga\n0.333276 0.666647 0.500071 Ge\n0.333303 0.666640 0.000441 Ge\n0.666663 0.333360 0.000441 Ge\n0.666629 0.333353 0.500071 Ge\n0.333268 0.666612 0.248836 Ge\n0.333288 0.666615 0.750029 Ge\n0.666656 0.333388 0.248836 Ge\n0.666673 0.333385 0.750029 Ge\n0.999959 0.000000 0.671774 Ge\n0.999977 0.000000 0.328823 Ge\n0.999994 0.000000 0.828497 Ge\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Tm",
"Mn",
"Ga",
"Ge"
],
"chemical_system": "Ga-Ge-Mn-Tm",
"density": 8.219303726315646,
"density_atomic": 0.06897214258033149,
"volume": 376.9637860635972,
"volume_molar": 8.731265311913493,
"formula_full": "Tm2 Mn12 Ga1 Ge11",
"formula_reduced": "Tm2Mn12GaGe11",
"formula_anonymous": "AB2C11D12",
"energy": -180.95982711,
"energy_per_atom": -6.959993350384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.95982711,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.4382262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.073000Z",
"spacegroup": 183
},
{
"id": "mp-1221416",
"created_at": "2022-09-04T14:45:41.166612Z",
"structure_string": "Na1 Nb6 Se8\n1.0\n5.049957 -8.746783 0.000000\n5.049957 8.746783 0.000000\n0.000000 0.000000 3.528214\nNa Nb Se\n1 6 8\ndirect\n0.000000 0.000000 0.500000 Na\n0.106055 0.618470 0.250240 Nb\n0.512415 0.893945 0.250240 Nb\n0.381530 0.487585 0.250240 Nb\n0.893945 0.381530 0.749760 Nb\n0.487585 0.106055 0.749760 Nb\n0.618470 0.512415 0.749760 Nb\n0.278586 0.940880 0.249314 Se\n0.662294 0.721414 0.249314 Se\n0.059120 0.337706 0.249314 Se\n0.721414 0.059120 0.750686 Se\n0.337706 0.278586 0.750686 Se\n0.940880 0.662294 0.750686 Se\n0.666667 0.333333 0.250018 Se\n0.333333 0.666667 0.749982 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Na",
"Nb",
"Se"
],
"chemical_system": "Na-Nb-Se",
"density": 6.4575754002870065,
"density_atomic": 0.04812495230773447,
"volume": 311.688620574264,
"volume_molar": 12.513551642589666,
"formula_full": "Na1 Nb6 Se8",
"formula_reduced": "Na(Nb3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -106.57776942,
"energy_per_atom": -7.105184628,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.80176942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.420000Z",
"spacegroup": 147
},
{
"id": "mp-1431426",
"created_at": "2022-09-04T14:45:41.189806Z",
"structure_string": "Yb2 In8 Ni2\n1.0\n2.226996 -8.241627 0.000000\n2.226996 8.241627 0.000000\n0.000000 0.000000 7.404755\nYb In Ni\n2 8 2\ndirect\n0.130156 0.869844 0.250000 Yb\n0.869844 0.130156 0.750000 Yb\n0.932674 0.067326 0.250000 In\n0.317142 0.682858 0.048237 In\n0.073637 0.926363 0.750000 In\n0.317142 0.682858 0.451763 In\n0.689951 0.310049 0.952549 In\n0.503623 0.496377 0.500927 In\n0.503623 0.496377 0.999073 In\n0.689951 0.310049 0.547451 In\n0.775027 0.224973 0.250000 Ni\n0.231398 0.768602 0.750000 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Yb",
"In",
"Ni"
],
"chemical_system": "In-Ni-Yb",
"density": 8.442818493807254,
"density_atomic": 0.04414770830885751,
"volume": 271.81478857402885,
"volume_molar": 13.640890978687013,
"formula_full": "Yb2 In8 Ni2",
"formula_reduced": "YbIn4Ni",
"formula_anonymous": "ABC4",
"energy": -40.31687115,
"energy_per_atom": -3.3597392624999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.31687115,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.717000Z",
"spacegroup": 38
},
{
"id": "mp-20488",
"created_at": "2022-09-04T14:45:41.205392Z",
"structure_string": "Cr4 F16\n1.0\n8.624364 0.000000 0.000000\n0.000000 8.624364 0.000000\n0.000000 0.000000 3.863609\nCr F\n4 16\ndirect\n0.630184 0.369816 0.500000 Cr\n0.369816 0.630184 0.500000 Cr\n0.130184 0.130184 0.000000 Cr\n0.869816 0.869816 0.000000 Cr\n0.596432 0.596432 0.500000 F\n0.403568 0.403568 0.500000 F\n0.096432 0.903568 0.000000 F\n0.903568 0.096432 0.000000 F\n0.876411 0.876411 0.500000 F\n0.123589 0.123589 0.500000 F\n0.376411 0.623589 0.000000 F\n0.623589 0.376411 0.000000 F\n0.605982 0.169811 0.500000 F\n0.394018 0.830189 0.500000 F\n0.105982 0.330189 0.000000 F\n0.894018 0.669811 0.000000 F\n0.169811 0.605982 0.500000 F\n0.830189 0.394018 0.500000 F\n0.330189 0.105982 0.000000 F\n0.669811 0.894018 0.000000 F\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Cr",
"F"
],
"chemical_system": "Cr-F",
"density": 2.9582633164587837,
"density_atomic": 0.06959574216270814,
"volume": 287.37390217410035,
"volume_molar": 8.653030448214512,
"formula_full": "Cr4 F16",
"formula_reduced": "CrF4",
"formula_anonymous": "AB4",
"energy": -121.24645237,
"energy_per_atom": -6.0623226185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.85845237,
"band_gap": 1.0142,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0041618,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.776000Z",
"spacegroup": 136
},
{
"id": "mp-1236165",
"created_at": "2022-09-04T14:45:41.208301Z",
"structure_string": "Li1 Ti1 Fe1 O4\n1.0\n5.432404 0.081736 0.043617\n2.450979 4.848758 -0.043624\n-3.918563 -2.502232 2.811292\nLi Ti Fe O\n1 1 1 4\ndirect\n0.307744 0.807744 0.500000 Li\n0.749185 0.249185 0.500000 Ti\n0.009422 0.009422 0.000000 Fe\n0.538734 0.038734 0.500000 O\n0.228139 0.228139 0.000000 O\n0.956509 0.456509 0.500000 O\n0.781697 0.781697 0.000000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.947402730929476,
"density_atomic": 0.09527748787119265,
"volume": 73.46961130485961,
"volume_molar": 6.320633440862171,
"formula_full": "Li1 Ti1 Fe1 O4",
"formula_reduced": "LiTiFeO4",
"formula_anonymous": "ABCD4",
"energy": -55.87167716,
"energy_per_atom": -7.981668165714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.86767716,
"band_gap": 1.0421,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9999539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.201000Z",
"spacegroup": 44
},
{
"id": "mp-1377137",
"created_at": "2022-09-04T14:45:40.990980Z",
"structure_string": "Zn4 Fe4 O10\n1.0\n3.295398 0.000000 0.000000\n0.000000 7.423338 0.000000\n0.000000 0.000000 10.368583\nZn Fe O\n4 4 10\ndirect\n0.500000 0.893254 0.875619 Zn\n0.500000 0.106746 0.124381 Zn\n0.500000 0.393254 0.624381 Zn\n0.500000 0.606746 0.375619 Zn\n0.000000 0.806073 0.607351 Fe\n0.000000 0.193927 0.392649 Fe\n0.000000 0.693927 0.107351 Fe\n0.000000 0.306073 0.892649 Fe\n0.000000 0.000000 0.500000 O\n0.000000 0.653831 0.285812 O\n0.000000 0.153831 0.214188 O\n0.000000 0.846169 0.785812 O\n0.500000 0.833371 0.067955 O\n0.500000 0.166629 0.932045 O\n0.000000 0.346169 0.714188 O\n0.500000 0.666629 0.567955 O\n0.000000 0.500000 0.000000 O\n0.500000 0.333371 0.432045 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 4.222688326419732,
"density_atomic": 0.07096529091482845,
"volume": 253.64512380571156,
"volume_molar": 8.486036881364566,
"formula_full": "Zn4 Fe4 O10",
"formula_reduced": "Zn2Fe2O5",
"formula_anonymous": "A2B2C5",
"energy": -117.13972304,
"energy_per_atom": -6.507762391111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.24572304,
"band_gap": 1.7894,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.543000Z",
"spacegroup": 55
},
{
"id": "mp-1174564",
"created_at": "2022-09-04T14:45:41.037187Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n10.002108 2.567835 0.000000\n-10.002108 2.567835 0.000000\n0.000000 1.898050 4.817254\nLi Mn Co O\n8 2 4 14\ndirect\n0.784729 0.215271 0.500000 Li\n0.215271 0.784729 0.500000 Li\n0.640878 0.359122 0.500000 Li\n0.067292 0.932708 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.932708 0.067292 0.500000 Li\n0.359122 0.640878 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.859382 0.140618 0.000000 Mn\n0.140618 0.859382 0.000000 Mn\n0.285215 0.714785 0.000000 Co\n0.714785 0.285215 0.000000 Co\n0.569434 0.430566 0.000000 Co\n0.430566 0.569434 0.000000 Co\n0.557770 0.988580 0.229200 O\n0.988580 0.557770 0.229200 O\n0.397092 0.111141 0.208516 O\n0.842444 0.687541 0.238697 O\n0.282671 0.282671 0.227431 O\n0.687541 0.842444 0.238697 O\n0.111141 0.397092 0.208516 O\n0.011420 0.442230 0.770800 O\n0.442230 0.011420 0.770800 O\n0.888859 0.602908 0.791484 O\n0.312459 0.157556 0.761303 O\n0.717329 0.717329 0.772569 O\n0.157556 0.312459 0.761303 O\n0.602908 0.888859 0.791484 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.19498275994282,
"density_atomic": 0.11315398047646406,
"volume": 247.4504200568002,
"volume_molar": 5.322075931082779,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.78611069,
"energy_per_atom": -6.492361096071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.28011069,
"band_gap": 0.0834999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.008884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.466000Z",
"spacegroup": 12
},
{
"id": "mp-531409",
"created_at": "2022-09-04T14:45:41.107210Z",
"structure_string": "Li14 Nb16 O48\n1.0\n7.676552 0.000000 0.000000\n-3.068429 -8.771319 0.000000\n-3.579271 1.248329 -13.336290\nLi Nb O\n14 16 48\ndirect\n0.498834 0.357498 0.069226 Li\n0.244170 0.601506 0.321249 Li\n0.873605 0.978337 0.194384 Li\n0.991820 0.352172 0.069983 Li\n0.993026 0.851527 0.571213 Li\n0.119905 0.229488 0.444710 Li\n0.620121 0.229924 0.447261 Li\n0.741722 0.602986 0.321849 Li\n0.740029 0.103439 0.821500 Li\n0.873471 0.477589 0.696906 Li\n0.497223 0.855820 0.568392 Li\n0.620157 0.731650 0.947444 Li\n0.119906 0.727511 0.945303 Li\n0.246026 0.100348 0.820191 Li\n0.997768 0.999391 0.998949 Nb\n0.749939 0.251494 0.249836 Nb\n0.877774 0.625728 0.125256 Nb\n0.375325 0.622394 0.124804 Nb\n0.500576 0.500615 0.504960 Nb\n0.624203 0.879759 0.371671 Nb\n0.121796 0.873782 0.375535 Nb\n0.256283 0.246977 0.249022 Nb\n0.255566 0.746898 0.747883 Nb\n0.374073 0.121793 0.625860 Nb\n0.877718 0.125862 0.625052 Nb\n0.994086 0.498071 0.498431 Nb\n0.122770 0.372990 0.875391 Nb\n0.623108 0.379290 0.873008 Nb\n0.750857 0.751750 0.749897 Nb\n0.499888 0.001442 0.004752 Nb\n0.759730 0.429618 0.012935 O\n0.932339 0.760770 0.024517 O\n0.109754 0.581508 0.165917 O\n0.366839 0.810547 0.074962 O\n0.552219 0.155827 0.107580 O\n0.511155 0.682167 0.262551 O\n0.730754 0.954459 0.041125 O\n0.695624 0.013102 0.275569 O\n0.957583 0.246009 0.200666 O\n0.856002 0.830709 0.415593 O\n0.118953 0.061921 0.136896 O\n0.124562 0.071047 0.336293 O\n0.310897 0.383209 0.148671 O\n0.297158 0.397109 0.355208 O\n0.257175 0.927951 0.514383 O\n0.579378 0.610635 0.073707 O\n0.491316 0.212759 0.294352 O\n0.431563 0.259486 0.526941 O\n0.748097 0.449285 0.212463 O\n0.699200 0.484066 0.448174 O\n0.609203 0.080521 0.663940 O\n0.920429 0.773844 0.231972 O\n0.882923 0.302826 0.388958 O\n0.869515 0.321341 0.586273 O\n0.046224 0.632724 0.397619 O\n0.045294 0.644900 0.607118 O\n0.012699 0.180792 0.763321 O\n0.329344 0.851711 0.333753 O\n0.228172 0.455025 0.527856 O\n0.167130 0.516273 0.778887 O\n0.501973 0.695687 0.464120 O\n0.459592 0.747352 0.696010 O\n0.358959 0.335115 0.915090 O\n0.669855 0.023499 0.481671 O\n0.650265 0.559206 0.639349 O\n0.630527 0.577939 0.840082 O\n0.809296 0.887108 0.649336 O\n0.793268 0.899737 0.857556 O\n0.078729 0.114683 0.572443 O\n0.987022 0.715459 0.792194 O\n0.238066 0.941480 0.708340 O\n0.204766 0.990188 0.950272 O\n0.421725 0.256989 0.739228 O\n0.391024 0.808474 0.885185 O\n0.557909 0.133197 0.902755 O\n0.823734 0.360687 0.822584 O\n0.990279 0.195190 0.958777 O\n0.163935 0.516338 0.984589 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 4.348656937004926,
"density_atomic": 0.08686172901108913,
"volume": 897.9789015026652,
"volume_molar": 6.9330196722554165,
"formula_full": "Li14 Nb16 O48",
"formula_reduced": "Li7Nb8O24",
"formula_anonymous": "A7B8C24",
"energy": -648.13690756,
"energy_per_atom": -8.309447532820514,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -615.16090756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0970818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.996000Z",
"spacegroup": 1
},
{
"id": "mp-17066",
"created_at": "2022-09-04T14:45:41.153422Z",
"structure_string": "Y8 Te4 O24\n1.0\n5.319342 0.000000 0.000000\n0.000000 9.172686 0.000000\n0.000000 0.000000 10.058008\nY Te O\n8 4 24\ndirect\n0.961588 0.783085 0.864539 Y\n0.461588 0.716915 0.135461 Y\n0.038412 0.283085 0.635461 Y\n0.538412 0.216915 0.364539 Y\n0.518751 0.103462 0.961590 Y\n0.018751 0.396538 0.038410 Y\n0.481249 0.603462 0.538410 Y\n0.981249 0.896538 0.461590 Y\n0.462242 0.995061 0.647821 Te\n0.962241 0.504939 0.352179 Te\n0.537759 0.495061 0.852179 Te\n0.037758 0.004939 0.147821 Te\n0.757709 0.414664 0.494939 O\n0.257709 0.085336 0.505061 O\n0.242291 0.914664 0.005061 O\n0.742291 0.585336 0.994939 O\n0.733253 0.114435 0.568644 O\n0.233253 0.385565 0.431356 O\n0.266747 0.614435 0.931356 O\n0.766747 0.885565 0.068644 O\n0.818191 0.359677 0.822057 O\n0.318191 0.140323 0.177943 O\n0.181809 0.859677 0.677943 O\n0.681809 0.640323 0.322057 O\n0.668740 0.949456 0.799114 O\n0.168740 0.550544 0.200886 O\n0.331260 0.449456 0.700886 O\n0.831260 0.050544 0.299114 O\n0.687187 0.640811 0.738849 O\n0.187187 0.859189 0.261151 O\n0.312813 0.140811 0.761151 O\n0.812813 0.359189 0.238849 O\n0.588826 0.844578 0.529495 O\n0.088826 0.655422 0.470505 O\n0.411174 0.344578 0.970505 O\n0.911174 0.155422 0.029495 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Y",
"Te",
"O"
],
"chemical_system": "O-Te-Y",
"density": 5.432863622398212,
"density_atomic": 0.07335607459775921,
"volume": 490.75690319312264,
"volume_molar": 8.209464305474105,
"formula_full": "Y8 Te4 O24",
"formula_reduced": "Y2TeO6",
"formula_anonymous": "AB2C6",
"energy": -291.23272952,
"energy_per_atom": -8.089798042222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.74472952,
"band_gap": 3.0718,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.469000Z",
"spacegroup": 19
},
{
"id": "mp-1175029",
"created_at": "2022-09-04T14:45:38.091879Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.979025 0.000000 0.000000\n-1.309901 7.510957 0.000000\n-1.252239 -0.494851 9.664903\nLi Mn Co O\n7 2 3 12\ndirect\n0.742282 0.743100 0.755515 Li\n0.909495 0.588562 0.238970 Li\n0.085114 0.415592 0.752780 Li\n0.262244 0.252175 0.252710 Li\n0.427432 0.087741 0.750378 Li\n0.564403 0.906850 0.243074 Li\n0.349568 0.670743 0.009867 Li\n0.992770 0.993669 0.000330 Mn\n0.166360 0.833150 0.500425 Mn\n0.494796 0.497784 0.500410 Co\n0.669703 0.346552 0.995271 Co\n0.838665 0.168320 0.499389 Co\n0.397246 0.892285 0.890264 O\n0.498538 0.698861 0.383212 O\n0.699421 0.520905 0.883952 O\n0.882480 0.369212 0.383909 O\n0.013775 0.209612 0.888897 O\n0.231391 0.040427 0.386076 O\n0.107711 0.628958 0.617611 O\n0.312897 0.439473 0.113225 O\n0.451400 0.297785 0.615490 O\n0.601547 0.121687 0.101512 O\n0.835707 0.966908 0.618403 O\n0.965055 0.809651 0.118331 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0485850998612944,
"density_atomic": 0.11097989728927812,
"volume": 216.25538125559848,
"volume_molar": 5.426334775119498,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.0005136,
"energy_per_atom": -6.541688066666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.5065136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.360000Z",
"spacegroup": 1
}
]
}