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=-decomposes_to&page=12153",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12151",
"results": [
{
"id": "mp-557880",
"created_at": "2022-09-04T14:47:58.474553Z",
"structure_string": "K12 P12 O36\n1.0\n12.183133 0.000000 0.000000\n0.000000 7.497840 0.000000\n0.000000 5.122349 11.010276\nK P O\n12 12 36\ndirect\n0.756268 0.698457 0.398904 K\n0.581345 0.231431 0.621393 K\n0.358780 0.922488 0.919449 K\n0.918655 0.231431 0.121393 K\n0.641220 0.077512 0.080551 K\n0.141220 0.922488 0.419449 K\n0.081345 0.768569 0.878607 K\n0.243732 0.301543 0.601096 K\n0.256268 0.301543 0.101096 K\n0.418655 0.768569 0.378607 K\n0.743732 0.698457 0.898904 K\n0.858780 0.077512 0.580551 K\n0.554667 0.607486 0.164637 P\n0.429986 0.281832 0.345642 P\n0.445333 0.392514 0.835363 P\n0.328750 0.747907 0.675836 P\n0.945333 0.607486 0.664637 P\n0.054667 0.392514 0.335363 P\n0.929986 0.718168 0.154358 P\n0.570014 0.718168 0.654358 P\n0.828750 0.252093 0.824164 P\n0.070014 0.281832 0.845642 P\n0.171250 0.747907 0.175836 P\n0.671250 0.252093 0.324164 P\n0.572064 0.718574 0.241164 O\n0.762461 0.108270 0.795943 O\n0.342068 0.151846 0.333768 O\n0.790180 0.317845 0.918460 O\n0.451837 0.279260 0.970375 O\n0.657932 0.848154 0.666232 O\n0.951837 0.720740 0.529625 O\n0.737539 0.108270 0.295943 O\n0.290180 0.682155 0.581540 O\n0.237539 0.891730 0.204057 O\n0.150799 0.559273 0.306812 O\n0.548163 0.720740 0.029625 O\n0.077455 0.357552 0.941570 O\n0.349201 0.559273 0.806812 O\n0.650799 0.440727 0.193188 O\n0.427936 0.281426 0.758836 O\n0.709820 0.317845 0.418460 O\n0.927936 0.718574 0.741164 O\n0.554064 0.533456 0.788723 O\n0.953627 0.163626 0.856905 O\n0.577455 0.642448 0.558430 O\n0.054064 0.466544 0.711277 O\n0.546373 0.163626 0.356905 O\n0.849201 0.440727 0.693188 O\n0.046373 0.836374 0.143095 O\n0.922545 0.642448 0.058430 O\n0.945936 0.533456 0.288723 O\n0.445936 0.466544 0.211277 O\n0.048163 0.279260 0.470375 O\n0.842068 0.848154 0.166232 O\n0.072064 0.281426 0.258836 O\n0.262461 0.891730 0.704057 O\n0.157932 0.151846 0.833768 O\n0.422545 0.357552 0.441570 O\n0.453627 0.836374 0.643095 O\n0.209820 0.682155 0.081540 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"K",
"P",
"O"
],
"chemical_system": "K-O-P",
"density": 2.3392547003872783,
"density_atomic": 0.059656516575241,
"volume": 1005.7576849014606,
"volume_molar": 10.094690581547205,
"formula_full": "K12 P12 O36",
"formula_reduced": "KPO3",
"formula_anonymous": "ABC3",
"energy": -417.61095526,
"energy_per_atom": -6.960182587666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.87895526,
"band_gap": 5.1473,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.346000Z",
"spacegroup": 14
},
{
"id": "mp-1186223",
"created_at": "2022-09-04T14:47:58.493460Z",
"structure_string": "Nb1 Fe1 Ru2\n1.0\n0.000000 3.068673 3.068673\n3.068673 0.000000 3.068673\n3.068673 3.068673 0.000000\nNb Fe Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Fe\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nb",
"Fe",
"Ru"
],
"chemical_system": "Fe-Nb-Ru",
"density": 10.081843805250776,
"density_atomic": 0.0692114836637318,
"volume": 57.793877377838676,
"volume_molar": 8.701071615888106,
"formula_full": "Nb1 Fe1 Ru2",
"formula_reduced": "NbFeRu2",
"formula_anonymous": "ABC2",
"energy": -37.47860863,
"energy_per_atom": -9.3696521575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.47860863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6265604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.343000Z",
"spacegroup": 225
},
{
"id": "mp-34175",
"created_at": "2022-09-04T14:47:58.507621Z",
"structure_string": "Ce4 Cd2 Se8\n1.0\n-4.415504 4.415504 4.650815\n4.415504 -4.415504 4.650815\n4.415504 4.415504 -4.650815\nCe Cd Se\n4 2 8\ndirect\n0.738008 0.125000 0.113008 Ce\n0.375000 0.261992 0.386992 Ce\n0.011992 0.625000 0.886992 Ce\n0.875000 0.988008 0.613008 Ce\n0.500000 0.500000 0.000000 Cd\n0.250000 0.750000 0.500000 Cd\n0.258223 0.995864 0.877959 Se\n0.745864 0.508223 0.377959 Se\n0.491777 0.869736 0.237641 Se\n0.619736 0.741777 0.737641 Se\n0.130264 0.367904 0.622041 Se\n0.632096 0.254136 0.762359 Se\n0.004136 0.882096 0.262359 Se\n0.117904 0.380264 0.122041 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ce",
"Cd",
"Se"
],
"chemical_system": "Cd-Ce-Se",
"density": 6.48722417873235,
"density_atomic": 0.03859920987751523,
"volume": 362.7017248390689,
"volume_molar": 15.601720291969011,
"formula_full": "Ce4 Cd2 Se8",
"formula_reduced": "Ce2CdSe4",
"formula_anonymous": "AB2C4",
"energy": -76.75210459,
"energy_per_atom": -5.4822931850000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.97610459,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9916946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.268000Z",
"spacegroup": 122
},
{
"id": "mp-1185293",
"created_at": "2022-09-04T14:47:58.525299Z",
"structure_string": "Li1 Ac2 Tl1\n1.0\n0.000000 4.099768 4.099768\n4.099768 0.000000 4.099768\n4.099768 4.099768 0.000000\nLi Ac Tl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ac",
"Tl"
],
"chemical_system": "Ac-Li-Tl",
"density": 8.016312585140948,
"density_atomic": 0.02902365825541692,
"volume": 137.81860180404541,
"volume_molar": 20.749075485258782,
"formula_full": "Li1 Ac2 Tl1",
"formula_reduced": "LiAc2Tl",
"formula_anonymous": "ABC2",
"energy": -13.19422121,
"energy_per_atom": -3.2985553025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.19422121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.210000Z",
"spacegroup": 225
},
{
"id": "mp-1220300",
"created_at": "2022-09-04T14:47:58.545874Z",
"structure_string": "Nd2 Si4 Ru1 Rh3\n1.0\n4.140390 0.000000 0.000000\n0.000000 4.140390 0.000000\n0.000000 0.000000 10.115121\nNd Si Ru Rh\n2 4 1 3\ndirect\n0.000000 0.000000 0.002835 Nd\n0.500000 0.500000 0.497165 Nd\n0.500000 0.500000 0.131041 Si\n0.000000 0.000000 0.625920 Si\n0.000000 0.000000 0.368959 Si\n0.500000 0.500000 0.874080 Si\n0.000000 0.500000 0.250000 Ru\n0.500000 0.000000 0.750000 Rh\n0.500000 0.000000 0.250000 Rh\n0.000000 0.500000 0.750000 Rh\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Nd",
"Si",
"Ru",
"Rh"
],
"chemical_system": "Nd-Rh-Ru-Si",
"density": 7.762628629428299,
"density_atomic": 0.057669530497220414,
"volume": 173.40179317884312,
"volume_molar": 10.442500065594011,
"formula_full": "Nd2 Si4 Ru1 Rh3",
"formula_reduced": "Nd2Si4RuRh3",
"formula_anonymous": "AB2C3D4",
"energy": -72.77181845,
"energy_per_atom": -7.277181844999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.05581845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.58e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.558000Z",
"spacegroup": 115
},
{
"id": "mp-1205585",
"created_at": "2022-09-04T14:47:58.557237Z",
"structure_string": "Ba2 Ho1 U1 O6\n1.0\n0.000000 4.395529 4.395529\n4.395529 0.000000 4.395529\n4.395529 4.395529 0.000000\nBa Ho U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 U\n0.755034 0.244966 0.244966 O\n0.244966 0.755034 0.755034 O\n0.244966 0.755034 0.244966 O\n0.755034 0.244966 0.755034 O\n0.244966 0.244966 0.755034 O\n0.755034 0.755034 0.244966 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Ho",
"U",
"O"
],
"chemical_system": "Ba-Ho-O-U",
"density": 7.5632336977181716,
"density_atomic": 0.05887576392265715,
"volume": 169.8491761930532,
"volume_molar": 10.228556470046074,
"formula_full": "Ba2 Ho1 U1 O6",
"formula_reduced": "Ba2HoUO6",
"formula_anonymous": "ABC2D6",
"energy": -86.07728099,
"energy_per_atom": -8.607728099000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.95528099,
"band_gap": 0.8731999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.209000Z",
"spacegroup": 225
},
{
"id": "mp-1094684",
"created_at": "2022-09-04T14:47:58.557612Z",
"structure_string": "Ce2 Mg4\n1.0\n1.588538 -2.751428 0.000000\n1.588538 2.751428 0.000000\n0.000000 0.000000 16.411054\nCe Mg\n2 4\ndirect\n0.666667 0.333333 0.591538 Ce\n0.333333 0.666667 0.408462 Ce\n0.666667 0.333333 0.921808 Mg\n0.333333 0.666667 0.768694 Mg\n0.666667 0.333333 0.231306 Mg\n0.333333 0.666667 0.078192 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 4.369065920610289,
"density_atomic": 0.04182433258702041,
"volume": 143.4571606735457,
"volume_molar": 14.398653576767146,
"formula_full": "Ce2 Mg4",
"formula_reduced": "CeMg2",
"formula_anonymous": "AB2",
"energy": -18.07605764,
"energy_per_atom": -3.012676273333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.07605764,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0085286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.176000Z",
"spacegroup": 164
},
{
"id": "mp-1113893",
"created_at": "2022-09-04T14:47:58.561621Z",
"structure_string": "K1 Rb2 Au1 F6\n1.0\n0.000000 4.672643 4.672643\n4.672643 0.000000 4.672643\n4.672643 4.672643 0.000000\nK Rb Au F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Au\n0.770068 0.229932 0.229932 F\n0.229932 0.229932 0.770068 F\n0.229932 0.770068 0.770068 F\n0.229932 0.770068 0.229932 F\n0.770068 0.229932 0.770068 F\n0.770068 0.770068 0.229932 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Au",
"F"
],
"chemical_system": "Au-F-K-Rb",
"density": 4.2399567431597,
"density_atomic": 0.04900971765679098,
"volume": 204.04116730540605,
"volume_molar": 12.28764630347865,
"formula_full": "K1 Rb2 Au1 F6",
"formula_reduced": "KRb2AuF6",
"formula_anonymous": "ABC2D6",
"energy": -41.08037619999999,
"energy_per_atom": -4.108037619999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.3083762,
"band_gap": 0.7444000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0010751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.912000Z",
"spacegroup": 225
},
{
"id": "mp-559459",
"created_at": "2022-09-04T14:47:58.593387Z",
"structure_string": "Cs8 In8 S16\n1.0\n5.716716 5.717597 0.000000\n-5.716716 5.717597 0.000000\n0.000000 2.849826 16.337946\nCs In S\n8 8 16\ndirect\n0.723042 0.348615 0.107847 Cs\n0.724264 0.847164 0.106949 Cs\n0.275736 0.152836 0.893051 Cs\n0.152836 0.275736 0.393051 Cs\n0.651385 0.276958 0.392153 Cs\n0.276958 0.651385 0.892153 Cs\n0.348615 0.723042 0.607847 Cs\n0.847164 0.724264 0.606949 Cs\n0.208607 0.081317 0.165502 In\n0.791705 0.413781 0.834525 In\n0.918683 0.791393 0.334498 In\n0.586219 0.208295 0.665475 In\n0.791393 0.918683 0.834498 In\n0.081317 0.208607 0.665502 In\n0.413781 0.791705 0.334525 In\n0.208295 0.586219 0.165475 In\n0.931299 0.068701 0.250000 S\n0.230106 0.856611 0.072861 S\n0.143389 0.769894 0.427139 S\n0.068095 0.444950 0.749230 S\n0.856611 0.230106 0.572861 S\n0.231197 0.356304 0.075537 S\n0.769894 0.143389 0.927139 S\n0.768803 0.643696 0.924463 S\n0.556453 0.443547 0.750000 S\n0.356304 0.231197 0.575537 S\n0.444950 0.068095 0.249230 S\n0.555050 0.931905 0.750770 S\n0.068701 0.931299 0.750000 S\n0.443547 0.556453 0.250000 S\n0.931905 0.555050 0.250770 S\n0.643696 0.768803 0.424463 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cs",
"In",
"S"
],
"chemical_system": "Cs-In-S",
"density": 3.8788414632203376,
"density_atomic": 0.02996141827899335,
"volume": 1068.0402276695943,
"volume_molar": 20.099651838652324,
"formula_full": "Cs8 In8 S16",
"formula_reduced": "CsInS2",
"formula_anonymous": "ABC2",
"energy": -134.06990564999998,
"energy_per_atom": -4.189684551562499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.02190565,
"band_gap": 2.1704,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014955,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.630000Z",
"spacegroup": 15
},
{
"id": "mp-1106122",
"created_at": "2022-09-04T14:47:58.504585Z",
"structure_string": "Pr12 Ni4\n1.0\n6.563584 0.000000 0.000000\n0.000000 7.084087 0.000000\n0.000000 0.000000 10.088514\nPr Ni\n12 4\ndirect\n0.326328 0.675138 0.066325 Pr\n0.173672 0.175138 0.433675 Pr\n0.673672 0.324862 0.566325 Pr\n0.826328 0.824862 0.933675 Pr\n0.673672 0.324862 0.933675 Pr\n0.826328 0.824862 0.566325 Pr\n0.326328 0.675138 0.433675 Pr\n0.173672 0.175138 0.066325 Pr\n0.856475 0.539167 0.250000 Pr\n0.643525 0.039167 0.250000 Pr\n0.143525 0.460833 0.750000 Pr\n0.356475 0.960833 0.750000 Pr\n0.066216 0.891026 0.250000 Ni\n0.433784 0.391026 0.250000 Ni\n0.933784 0.108974 0.750000 Ni\n0.566216 0.608974 0.750000 Ni\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Pr",
"Ni"
],
"chemical_system": "Ni-Pr",
"density": 6.816756639199155,
"density_atomic": 0.034108910527952244,
"volume": 469.08563634385223,
"volume_molar": 17.655623315980314,
"formula_full": "Pr12 Ni4",
"formula_reduced": "Pr3Ni",
"formula_anonymous": "AB3",
"energy": -82.96944705,
"energy_per_atom": -5.185590440625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.96944705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001194,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.399000Z",
"spacegroup": 62
},
{
"id": "mp-1176659",
"created_at": "2022-09-04T14:47:58.515199Z",
"structure_string": "Li8 V8 C8 O40\n1.0\n6.042079 0.000000 0.000000\n0.212094 9.900833 0.000000\n0.224108 0.453276 11.710383\nLi V C O\n8 8 8 40\ndirect\n0.489763 0.998025 0.495525 Li\n0.739514 0.010590 0.271078 Li\n0.793257 0.498587 0.770533 Li\n0.000756 0.507149 0.002724 Li\n0.489551 0.505588 0.000178 Li\n0.213452 0.503632 0.234802 Li\n0.756147 0.991334 0.719700 Li\n0.252265 0.987462 0.726081 Li\n0.556681 0.751877 0.106406 V\n0.066799 0.785740 0.109329 V\n0.957960 0.761709 0.596213 V\n0.451295 0.708766 0.612861 V\n0.045662 0.226762 0.400981 V\n0.547852 0.289210 0.385193 V\n0.937674 0.216794 0.893362 V\n0.441738 0.251434 0.895355 V\n0.509575 0.744336 0.857396 C\n0.998065 0.751789 0.858621 C\n0.997683 0.764070 0.350542 C\n0.501408 0.758472 0.360297 C\n0.999384 0.234882 0.648555 C\n0.501965 0.234682 0.640724 C\n0.000167 0.257138 0.143087 C\n0.494297 0.263022 0.141745 C\n0.761482 0.866108 0.136473 O\n0.256256 0.896528 0.134952 O\n0.782524 0.887194 0.566431 O\n0.259131 0.846120 0.582776 O\n0.970932 0.887987 0.342985 O\n0.512854 0.884375 0.361657 O\n0.510198 0.817213 0.948719 O\n0.013214 0.825338 0.948841 O\n0.992091 0.824722 0.761426 O\n0.490196 0.816235 0.759827 O\n0.026052 0.687641 0.260883 O\n0.494831 0.691858 0.265144 O\n0.003845 0.693095 0.449580 O\n0.495402 0.678644 0.453133 O\n0.989736 0.625213 0.863029 O\n0.524270 0.617880 0.859063 O\n0.718252 0.621013 0.072750 O\n0.246357 0.647439 0.079964 O\n0.755766 0.639874 0.641905 O\n0.268171 0.595719 0.648700 O\n0.719406 0.408921 0.354134 O\n0.245613 0.353959 0.359161 O\n0.750402 0.353811 0.916021 O\n0.275985 0.381971 0.924169 O\n0.009896 0.383666 0.137196 O\n0.468740 0.388901 0.138455 O\n0.001523 0.302689 0.550638 O\n0.495963 0.310966 0.548418 O\n0.980260 0.310237 0.738992 O\n0.509654 0.301218 0.735116 O\n0.527450 0.192433 0.237170 O\n0.999418 0.184147 0.238076 O\n0.988838 0.183501 0.051213 O\n0.492534 0.189298 0.049759 O\n0.010232 0.107756 0.658237 O\n0.501518 0.105607 0.641817 O\n0.744457 0.152994 0.417430 O\n0.219343 0.104436 0.434658 O\n0.754413 0.100328 0.865568 O\n0.239887 0.134360 0.863570 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.8423862239979814,
"density_atomic": 0.0913588743820001,
"volume": 700.5340251062631,
"volume_molar": 6.591741416186391,
"formula_full": "Li8 V8 C8 O40",
"formula_reduced": "LiVCO5",
"formula_anonymous": "ABCD5",
"energy": -495.38163226,
"energy_per_atom": -7.7403380040625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.30163226,
"band_gap": 1.7315999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.464000Z",
"spacegroup": 1
},
{
"id": "mp-758087",
"created_at": "2022-09-04T14:47:58.521973Z",
"structure_string": "Li4 V3 C6 O18\n1.0\n4.747096 0.000000 0.000000\n-2.371791 5.502354 0.000000\n-0.035205 -2.557131 11.980521\nLi V C O\n4 3 6 18\ndirect\n0.399450 0.804045 0.392141 Li\n0.253009 0.512924 0.927333 Li\n0.746991 0.487076 0.072667 Li\n0.600550 0.195955 0.607859 Li\n0.334889 0.670704 0.668010 V\n0.665111 0.329296 0.331990 V\n0.000000 0.000000 0.000000 V\n0.117264 0.239039 0.470393 C\n0.452187 0.901134 0.135496 C\n0.212015 0.422192 0.196341 C\n0.787985 0.577808 0.803659 C\n0.547813 0.098866 0.864504 C\n0.882736 0.760961 0.529607 C\n0.715519 0.888514 0.124496 O\n0.615639 0.777800 0.535083 O\n0.401370 0.506729 0.285283 O\n0.297376 0.342502 0.101299 O\n0.049517 0.338178 0.565144 O\n0.386406 0.000784 0.229828 O\n0.922350 0.153606 0.384084 O\n0.241795 0.801299 0.050095 O\n0.058515 0.575300 0.798805 O\n0.941485 0.424700 0.201195 O\n0.758205 0.198701 0.949905 O\n0.077650 0.846394 0.615916 O\n0.613594 0.999216 0.770172 O\n0.950483 0.661822 0.434856 O\n0.702624 0.657498 0.898701 O\n0.598630 0.493271 0.714717 O\n0.384361 0.222200 0.464917 O\n0.284481 0.111486 0.875504 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.868841476795874,
"density_atomic": 0.09906253716521132,
"volume": 312.93363654011625,
"volume_molar": 6.079130347687934,
"formula_full": "Li4 V3 C6 O18",
"formula_reduced": "Li4V3(CO3)6",
"formula_anonymous": "A3B4C6D18",
"energy": -244.44120252,
"energy_per_atom": -7.885200081290322,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.97520252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.196847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.672000Z",
"spacegroup": 2
}
]
}