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=84",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=82",
"results": [
{
"id": "mp-763007",
"created_at": "2022-09-04T14:39:17.608139Z",
"structure_string": "Mn6 O3 F9\n1.0\n3.374694 -3.534577 0.000000\n3.374694 3.534577 0.000000\n0.000000 0.000000 9.493032\nMn O F\n6 3 9\ndirect\n0.957501 0.957501 0.000000 Mn\n0.028939 0.028939 0.333027 Mn\n0.028939 0.028939 0.666973 Mn\n0.492130 0.492130 0.832852 Mn\n0.492130 0.492130 0.167148 Mn\n0.498963 0.498963 0.500000 Mn\n0.324841 0.324841 0.333936 O\n0.324841 0.324841 0.666064 O\n0.660274 0.660274 0.000000 O\n0.788615 0.195268 0.167642 F\n0.821272 0.212042 0.500000 F\n0.788615 0.195268 0.832358 F\n0.275045 0.275045 0.000000 F\n0.707659 0.707659 0.339910 F\n0.707659 0.707659 0.660090 F\n0.195268 0.788615 0.167642 F\n0.212042 0.821272 0.500000 F\n0.195268 0.788615 0.832358 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.0226078017975615,
"density_atomic": 0.07948143841323382,
"volume": 226.4679698726107,
"volume_molar": 7.57678884557945,
"formula_full": "Mn6 O3 F9",
"formula_reduced": "Mn2OF3",
"formula_anonymous": "AB2C3",
"energy": -134.32795874,
"energy_per_atom": -7.462664374444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.10095874,
"band_gap": 0.0442,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0030094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.456000Z",
"spacegroup": 38
},
{
"id": "mp-28711",
"created_at": "2022-09-04T14:39:17.621894Z",
"structure_string": "Sb8 S8 O4\n1.0\n6.060551 0.000000 0.000000\n-2.798464 7.747857 0.000000\n-2.722339 -3.181410 10.251693\nSb S O\n8 8 4\ndirect\n0.341254 0.353946 0.089705 Sb\n0.658746 0.646054 0.910295 Sb\n0.375412 0.873570 0.137029 Sb\n0.624588 0.126430 0.862971 Sb\n0.981007 0.338526 0.371527 Sb\n0.018993 0.661474 0.628473 Sb\n0.955857 0.830799 0.368679 Sb\n0.044143 0.169201 0.631321 Sb\n0.769021 0.477644 0.085705 S\n0.230979 0.522356 0.914295 S\n0.768203 0.949388 0.087276 S\n0.231797 0.050612 0.912724 S\n0.489105 0.809552 0.708958 S\n0.510895 0.190448 0.291042 S\n0.510832 0.290354 0.699503 S\n0.489168 0.709646 0.300497 S\n0.928384 0.587021 0.429719 O\n0.071616 0.412979 0.570281 O\n0.972011 0.103052 0.433491 O\n0.027989 0.896948 0.566509 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sb",
"S",
"O"
],
"chemical_system": "O-S-Sb",
"density": 4.465751945997382,
"density_atomic": 0.04154709822934004,
"volume": 481.38139250062596,
"volume_molar": 14.49473252441789,
"formula_full": "Sb8 S8 O4",
"formula_reduced": "Sb2S2O",
"formula_anonymous": "AB2C2",
"energy": -104.91979149,
"energy_per_atom": -5.245989574499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.14779149,
"band_gap": 1.2374,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.252000Z",
"spacegroup": 2
},
{
"id": "mp-734053",
"created_at": "2022-09-04T14:39:17.625050Z",
"structure_string": "Mn4 Se12 O32\n1.0\n13.018293 0.000000 0.000000\n0.000000 7.203576 0.000000\n0.000000 6.882864 7.596026\nMn Se O\n4 12 32\ndirect\n0.827730 0.873758 0.938627 Mn\n0.672270 0.873758 0.438627 Mn\n0.172270 0.126242 0.061373 Mn\n0.327730 0.126242 0.561373 Mn\n0.695307 0.332329 0.555079 Se\n0.804693 0.332329 0.055079 Se\n0.304693 0.667671 0.444921 Se\n0.195307 0.667671 0.944921 Se\n0.863120 0.995854 0.565567 Se\n0.636880 0.995854 0.065567 Se\n0.136880 0.004146 0.434433 Se\n0.363120 0.004146 0.934433 Se\n0.991832 0.682940 0.244965 Se\n0.508168 0.682940 0.744965 Se\n0.008168 0.317060 0.755035 Se\n0.491832 0.317060 0.255035 Se\n0.750127 0.578557 0.017988 O\n0.749873 0.578557 0.517988 O\n0.249873 0.421443 0.982012 O\n0.250127 0.421443 0.482012 O\n0.709580 0.077114 0.776122 O\n0.790420 0.077114 0.276122 O\n0.290420 0.922886 0.223878 O\n0.209580 0.922886 0.723878 O\n0.903192 0.890108 0.766056 O\n0.596808 0.890108 0.266056 O\n0.096808 0.109892 0.233944 O\n0.403192 0.109892 0.733944 O\n0.748851 0.829550 0.122563 O\n0.751149 0.829550 0.622563 O\n0.251149 0.170450 0.877437 O\n0.248851 0.170450 0.377437 O\n0.432196 0.347030 0.397696 O\n0.067804 0.347030 0.897696 O\n0.567804 0.652970 0.602304 O\n0.932196 0.652970 0.102304 O\n0.106247 0.844906 0.115204 O\n0.393753 0.844906 0.615204 O\n0.893753 0.155094 0.884796 O\n0.606247 0.155094 0.384796 O\n0.533311 0.610186 0.105200 O\n0.966689 0.610186 0.605200 O\n0.466689 0.389814 0.894800 O\n0.033311 0.389814 0.394800 O\n0.308372 0.699826 0.035487 O\n0.191628 0.699826 0.535487 O\n0.691628 0.300174 0.964513 O\n0.808372 0.300174 0.464513 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Mn",
"Se",
"O"
],
"chemical_system": "Mn-O-Se",
"density": 3.914502711049547,
"density_atomic": 0.0673833518696778,
"volume": 712.3421241026122,
"volume_molar": 8.937134459631915,
"formula_full": "Mn4 Se12 O32",
"formula_reduced": "MnSe3O8",
"formula_anonymous": "AB3C8",
"energy": -300.18887554,
"energy_per_atom": -6.253934907083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.53287554,
"band_gap": 0.7225999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0043483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.802000Z",
"spacegroup": 14
},
{
"id": "mp-560212",
"created_at": "2022-09-04T14:39:17.630205Z",
"structure_string": "Li16 Ni8 S16 O64\n1.0\n9.139622 0.000000 0.000000\n0.000000 9.258615 0.000000\n0.000000 0.000000 13.741122\nLi Ni S O\n16 8 16 64\ndirect\n0.720258 0.466495 0.626665 Li\n0.544431 0.225665 0.127793 Li\n0.455569 0.274335 0.627793 Li\n0.220258 0.533505 0.873335 Li\n0.544431 0.725665 0.372207 Li\n0.279742 0.533505 0.373335 Li\n0.455569 0.774335 0.872207 Li\n0.955569 0.725665 0.872207 Li\n0.779742 0.966495 0.373335 Li\n0.279742 0.033505 0.126665 Li\n0.779742 0.466495 0.126665 Li\n0.044431 0.774335 0.372207 Li\n0.044431 0.274335 0.127793 Li\n0.955569 0.225665 0.627793 Li\n0.720258 0.966495 0.873335 Li\n0.220258 0.033505 0.626665 Li\n0.896636 0.361911 0.377956 Ni\n0.603364 0.861911 0.622044 Ni\n0.396636 0.638089 0.122044 Ni\n0.396636 0.138089 0.377956 Ni\n0.103364 0.638089 0.622044 Ni\n0.603364 0.361911 0.877956 Ni\n0.103364 0.138089 0.877956 Ni\n0.896636 0.861911 0.122044 Ni\n0.430661 0.074933 0.773071 S\n0.812940 0.160719 0.008676 S\n0.312940 0.839281 0.491324 S\n0.430661 0.574933 0.726929 S\n0.930661 0.925067 0.726929 S\n0.312940 0.339281 0.008676 S\n0.187060 0.839281 0.991324 S\n0.687060 0.160719 0.508676 S\n0.569339 0.925067 0.226929 S\n0.187060 0.339281 0.508676 S\n0.069339 0.074933 0.273071 S\n0.069339 0.574933 0.226929 S\n0.930661 0.425067 0.773071 S\n0.569339 0.425067 0.273071 S\n0.812940 0.660719 0.491324 S\n0.687060 0.660719 0.991324 S\n0.002097 0.481950 0.152132 O\n0.997903 0.518050 0.847868 O\n0.267223 0.074083 0.777868 O\n0.011431 0.225336 0.278266 O\n0.267223 0.574083 0.722132 O\n0.988569 0.274664 0.778266 O\n0.511431 0.774664 0.221734 O\n0.271689 0.810560 0.082128 O\n0.767223 0.425917 0.777868 O\n0.299105 0.998265 0.477223 O\n0.757842 0.742631 0.406250 O\n0.232777 0.074083 0.277868 O\n0.200895 0.998265 0.977223 O\n0.771689 0.189440 0.417872 O\n0.968977 0.204243 0.994485 O\n0.232777 0.574083 0.222132 O\n0.997903 0.018050 0.652132 O\n0.031023 0.795757 0.005515 O\n0.502097 0.518050 0.347868 O\n0.497903 0.981950 0.847868 O\n0.200895 0.498265 0.522777 O\n0.497903 0.481950 0.652132 O\n0.011431 0.725336 0.221734 O\n0.463324 0.523336 0.828911 O\n0.732777 0.425917 0.277868 O\n0.531023 0.704243 0.005515 O\n0.536676 0.976664 0.328911 O\n0.700895 0.001735 0.522777 O\n0.968977 0.704243 0.505515 O\n0.757842 0.242631 0.093750 O\n0.771689 0.689440 0.082128 O\n0.002097 0.981950 0.347868 O\n0.488569 0.725336 0.721734 O\n0.463324 0.023336 0.671089 O\n0.468977 0.295757 0.994485 O\n0.742158 0.242631 0.593750 O\n0.511431 0.274664 0.278266 O\n0.271689 0.310560 0.417872 O\n0.242158 0.257369 0.593750 O\n0.799105 0.001735 0.022777 O\n0.531023 0.204243 0.494485 O\n0.228311 0.310560 0.917872 O\n0.728311 0.189440 0.917872 O\n0.036676 0.523336 0.328911 O\n0.767223 0.925917 0.722132 O\n0.468977 0.795757 0.505515 O\n0.257842 0.757369 0.406250 O\n0.031023 0.295757 0.494485 O\n0.488569 0.225336 0.778266 O\n0.242158 0.757369 0.906250 O\n0.963324 0.976664 0.828911 O\n0.502097 0.018050 0.152132 O\n0.299105 0.498265 0.022777 O\n0.742158 0.742631 0.906250 O\n0.963324 0.476664 0.671089 O\n0.228311 0.810560 0.582128 O\n0.799105 0.501735 0.477223 O\n0.700895 0.501735 0.977223 O\n0.036676 0.023336 0.171089 O\n0.536676 0.476664 0.171089 O\n0.728311 0.689440 0.582128 O\n0.732777 0.925917 0.222132 O\n0.257842 0.257369 0.093750 O\n0.988569 0.774664 0.721734 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Li",
"Ni",
"S",
"O"
],
"chemical_system": "Li-Ni-O-S",
"density": 3.024109796341968,
"density_atomic": 0.08944104900263827,
"volume": 1162.7770599708897,
"volume_molar": 6.733083776580441,
"formula_full": "Li16 Ni8 S16 O64",
"formula_reduced": "Li2Ni(SO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -671.04064237,
"energy_per_atom": -6.452313868942308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.74464237,
"band_gap": 4.045400000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0005557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.739000Z",
"spacegroup": 61
},
{
"id": "mp-977547",
"created_at": "2022-09-04T14:39:17.633619Z",
"structure_string": "Mg1 Zn1 Rh2\n1.0\n0.000000 3.073606 3.073606\n3.073606 0.000000 3.073606\n3.073606 3.073606 0.000000\nMg Zn Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Rh"
],
"chemical_system": "Mg-Rh-Zn",
"density": 8.450234126207715,
"density_atomic": 0.06887877422291101,
"volume": 58.073042749786445,
"volume_molar": 8.743100945017787,
"formula_full": "Mg1 Zn1 Rh2",
"formula_reduced": "MgZnRh2",
"formula_anonymous": "ABC2",
"energy": -19.31811652,
"energy_per_atom": -4.82952913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.31811652,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.385000Z",
"spacegroup": 225
},
{
"id": "mp-696740",
"created_at": "2022-09-04T14:39:17.636877Z",
"structure_string": "Ca2 C2 O6\n1.0\n3.151566 3.775264 0.000000\n-3.151566 3.775264 0.000000\n0.000000 2.236831 4.995810\nCa C O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.670259 0.329741 0.750000 C\n0.329741 0.670259 0.250000 C\n0.948675 0.576773 0.882045 O\n0.489776 0.510224 0.750000 O\n0.423227 0.051325 0.617955 O\n0.051325 0.423227 0.117955 O\n0.510224 0.489776 0.250000 O\n0.576773 0.948675 0.382045 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"C",
"O"
],
"chemical_system": "C-Ca-O",
"density": 2.796061304414723,
"density_atomic": 0.08411827499200006,
"volume": 118.88023144734049,
"volume_molar": 7.15913487357263,
"formula_full": "Ca2 C2 O6",
"formula_reduced": "CaCO3",
"formula_anonymous": "ABC3",
"energy": -60.30930786,
"energy_per_atom": -6.030930786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.34330786,
"band_gap": 1.2546000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.752000Z",
"spacegroup": 15
},
{
"id": "mp-978523",
"created_at": "2022-09-04T14:39:17.637569Z",
"structure_string": "Sc2 Zn1 Cu1\n1.0\n0.000000 3.307292 3.307292\n3.307292 0.000000 3.307292\n3.307292 3.307292 0.000000\nSc Zn Cu\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Zn",
"Cu"
],
"chemical_system": "Cu-Sc-Zn",
"density": 5.023210948011268,
"density_atomic": 0.055285644217235634,
"volume": 72.35151288610608,
"volume_molar": 10.892774869977117,
"formula_full": "Sc2 Zn1 Cu1",
"formula_reduced": "Sc2ZnCu",
"formula_anonymous": "ABC2",
"energy": -19.29503247,
"energy_per_atom": -4.8237581175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.29503247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.082000Z",
"spacegroup": 225
},
{
"id": "mp-1105927",
"created_at": "2022-09-04T14:39:17.650296Z",
"structure_string": "Sm1 Fe4 P12\n1.0\n-3.897862 -3.897862 3.897862\n-3.897862 3.897862 -3.897862\n3.897862 -3.897862 -3.897862\nSm Fe P\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.352934 0.202066 0.849132 P\n0.647066 0.797934 0.150868 P\n0.647066 0.496198 0.849132 P\n0.352934 0.503802 0.150868 P\n0.202066 0.849132 0.352934 P\n0.797934 0.150868 0.647066 P\n0.496198 0.849132 0.647066 P\n0.503802 0.150868 0.352934 P\n0.849132 0.352934 0.202066 P\n0.150868 0.647066 0.797934 P\n0.849132 0.647066 0.496198 P\n0.150868 0.352934 0.503802 P\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Sm",
"Fe",
"P"
],
"chemical_system": "Fe-P-Sm",
"density": 5.225330519048742,
"density_atomic": 0.0717644816311521,
"volume": 236.88598612576763,
"volume_molar": 8.391533838357528,
"formula_full": "Sm1 Fe4 P12",
"formula_reduced": "Sm(FeP3)4",
"formula_anonymous": "AB4C12",
"energy": -113.67470095,
"energy_per_atom": -6.686747114705883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.67470095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006698,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.494000Z",
"spacegroup": 204
},
{
"id": "mp-1111709",
"created_at": "2022-09-04T14:39:17.663689Z",
"structure_string": "Cs1 Rb2 As1 Cl6\n1.0\n0.000000 5.749523 5.749523\n5.749523 0.000000 5.749523\n5.749523 5.749523 0.000000\nCs Rb As Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 As\n0.781523 0.218477 0.218477 Cl\n0.218477 0.218477 0.781523 Cl\n0.218477 0.781523 0.781523 Cl\n0.218477 0.781523 0.218477 Cl\n0.781523 0.218477 0.781523 Cl\n0.781523 0.781523 0.218477 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"As",
"Cl"
],
"chemical_system": "As-Cl-Cs-Rb",
"density": 2.5838315550562183,
"density_atomic": 0.026307195814557646,
"volume": 380.12413297453344,
"volume_molar": 22.891610350455977,
"formula_full": "Cs1 Rb2 As1 Cl6",
"formula_reduced": "CsRb2AsCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.26461942,
"energy_per_atom": -3.626461942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.58061942,
"band_gap": 3.5025,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.933000Z",
"spacegroup": 225
},
{
"id": "mp-1647854",
"created_at": "2022-09-04T14:39:17.679029Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n2.934518 -0.042338 -0.254099\n0.178512 14.942958 -3.229548\n0.455414 0.181113 9.827991\nLi Mn Co O\n14 8 2 24\ndirect\n0.999971 0.416615 0.749840 Li\n0.000214 0.916472 0.250044 Li\n0.500034 0.166636 0.999992 Li\n0.499898 0.666851 0.499662 Li\n0.498745 0.417283 0.248972 Li\n0.501236 0.916057 0.750957 Li\n0.479756 0.498653 0.008781 Li\n0.483215 0.999461 0.508341 Li\n0.516738 0.333746 0.491623 Li\n0.519897 0.834726 0.991834 Li\n0.996847 0.262788 0.260883 Li\n0.988820 0.760231 0.764318 Li\n0.003215 0.070426 0.739032 Li\n0.011224 0.573343 0.235588 Li\n0.019270 0.996545 0.991993 Mn\n0.980672 0.336754 0.007976 Mn\n0.487365 0.246411 0.750343 Mn\n0.512656 0.086907 0.249628 Mn\n0.007550 0.496037 0.490572 Mn\n0.992092 0.837352 0.509490 Mn\n0.497339 0.747714 0.251217 Mn\n0.502916 0.585585 0.748737 Mn\n0.999980 0.166667 0.499989 Co\n0.000113 0.666675 0.000140 Co\n0.517553 0.467698 0.615053 O\n0.531916 0.967366 0.115454 O\n0.468235 0.366010 0.884512 O\n0.481801 0.865770 0.385207 O\n0.950689 0.215660 0.877490 O\n0.984492 0.717131 0.376496 O\n0.049365 0.117710 0.122521 O\n0.012991 0.616111 0.624119 O\n0.972676 0.050023 0.373229 O\n0.995279 0.543113 0.856408 O\n0.027432 0.283380 0.626780 O\n0.008253 0.790313 0.142889 O\n0.497417 0.297261 0.110436 O\n0.508976 0.796718 0.609841 O\n0.502592 0.036078 0.889549 O\n0.490289 0.536659 0.390387 O\n0.459342 0.128448 0.620785 O\n0.504486 0.631850 0.133491 O\n0.540705 0.204937 0.379191 O\n0.495908 0.701070 0.866047 O\n0.004138 0.383925 0.386973 O\n0.007851 0.883661 0.888745 O\n0.992100 0.449642 0.111257 O\n0.995754 0.949527 0.613180 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.968655680770008,
"density_atomic": 0.11046288160955854,
"volume": 434.53510627814796,
"volume_molar": 5.451732448267848,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -330.94336442,
"energy_per_atom": -6.894653425416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.83536442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0003832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.821000Z",
"spacegroup": 2
},
{
"id": "mp-1186099",
"created_at": "2022-09-04T14:39:17.682680Z",
"structure_string": "Na6 Zn2\n1.0\n3.522897 -6.101836 0.000000\n3.522897 6.101836 0.000000\n0.000000 0.000000 5.445583\nNa Zn\n6 2\ndirect\n0.173109 0.346218 0.250000 Na\n0.653782 0.826891 0.250000 Na\n0.173109 0.826891 0.250000 Na\n0.826891 0.653782 0.750000 Na\n0.346218 0.173109 0.750000 Na\n0.826891 0.173109 0.750000 Na\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Na",
"Zn"
],
"chemical_system": "Na-Zn",
"density": 1.906221690323242,
"density_atomic": 0.03417079892545483,
"volume": 234.1180262554694,
"volume_molar": 17.623646357047658,
"formula_full": "Na6 Zn2",
"formula_reduced": "Na3Zn",
"formula_anonymous": "AB3",
"energy": -9.91816485,
"energy_per_atom": -1.23977060625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.91816485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.916000Z",
"spacegroup": 194
},
{
"id": "mp-646720",
"created_at": "2022-09-04T14:39:12.247522Z",
"structure_string": "V16 Cu8 P16 O80\n1.0\n7.457313 0.000000 0.000000\n0.000000 12.778641 0.000000\n0.000000 0.000000 14.732969\nV Cu P O\n16 8 16 80\ndirect\n0.714646 0.253682 0.487835 V\n0.527685 0.981461 0.736226 V\n0.285354 0.753682 0.012165 V\n0.972315 0.018539 0.236226 V\n0.027685 0.518539 0.263774 V\n0.972315 0.481461 0.736226 V\n0.785354 0.753682 0.487835 V\n0.472315 0.018539 0.263774 V\n0.527685 0.518539 0.236226 V\n0.714646 0.246318 0.987835 V\n0.472315 0.481461 0.763774 V\n0.027685 0.981461 0.763774 V\n0.785354 0.746318 0.987835 V\n0.214646 0.253682 0.012165 V\n0.214646 0.246318 0.512165 V\n0.285354 0.746318 0.512165 V\n0.874806 0.118979 0.627247 Cu\n0.625194 0.881021 0.127247 Cu\n0.874806 0.381021 0.127247 Cu\n0.374806 0.118979 0.872753 Cu\n0.374806 0.381021 0.372753 Cu\n0.125194 0.881021 0.372753 Cu\n0.125194 0.618979 0.872753 Cu\n0.625194 0.618979 0.627247 Cu\n0.736252 0.501997 0.436114 P\n0.263748 0.001997 0.063886 P\n0.999926 0.739064 0.686897 P\n0.499926 0.739064 0.813103 P\n0.500074 0.239064 0.686897 P\n0.499926 0.760936 0.313103 P\n0.236252 0.501997 0.063886 P\n0.263748 0.498003 0.563886 P\n0.000074 0.260936 0.313103 P\n0.736252 0.998003 0.936114 P\n0.236252 0.998003 0.563886 P\n0.000074 0.239064 0.813103 P\n0.763748 0.498003 0.936114 P\n0.999926 0.760936 0.186897 P\n0.763748 0.001997 0.436114 P\n0.500074 0.260936 0.186897 P\n0.253947 0.489302 0.793609 O\n0.430848 0.499963 0.628374 O\n0.267704 0.905085 0.002787 O\n0.330617 0.769123 0.374700 O\n0.504091 0.753870 0.542666 O\n0.930848 0.499963 0.871626 O\n0.004091 0.753870 0.957334 O\n0.495909 0.246130 0.457334 O\n0.330617 0.730877 0.874700 O\n0.276123 0.098356 0.999290 O\n0.488255 0.832964 0.748359 O\n0.504091 0.746130 0.042666 O\n0.488255 0.667036 0.248359 O\n0.169823 0.745170 0.628451 O\n0.988255 0.667036 0.251641 O\n0.509150 0.860014 0.251106 O\n0.746053 0.510698 0.206391 O\n0.988255 0.832964 0.751641 O\n0.767704 0.594915 0.997213 O\n0.330177 0.254830 0.128451 O\n0.232296 0.405085 0.002787 O\n0.232296 0.094915 0.502787 O\n0.223877 0.901644 0.499290 O\n0.590948 0.487668 0.880266 O\n0.509150 0.639986 0.751106 O\n0.746053 0.989302 0.706391 O\n0.569152 0.999963 0.871626 O\n0.009150 0.860014 0.248894 O\n0.669823 0.754830 0.371549 O\n0.569152 0.500037 0.371626 O\n0.590948 0.012332 0.380266 O\n0.490850 0.139986 0.748894 O\n0.169383 0.269123 0.374700 O\n0.004091 0.746130 0.457334 O\n0.990850 0.139986 0.751106 O\n0.767704 0.905085 0.497213 O\n0.909052 0.987668 0.880266 O\n0.776123 0.401644 0.000710 O\n0.732296 0.405085 0.497213 O\n0.330177 0.245170 0.628451 O\n0.069152 0.999963 0.628374 O\n0.732296 0.094915 0.997213 O\n0.246053 0.510698 0.293609 O\n0.169383 0.230877 0.874700 O\n0.069152 0.500037 0.128374 O\n0.830177 0.254830 0.371549 O\n0.995909 0.246130 0.042666 O\n0.430848 0.000037 0.128374 O\n0.830617 0.769123 0.125300 O\n0.009150 0.639986 0.748894 O\n0.409052 0.987668 0.619734 O\n0.753947 0.489302 0.706391 O\n0.246053 0.989302 0.793609 O\n0.267704 0.594915 0.502787 O\n0.669383 0.269123 0.125300 O\n0.011745 0.167036 0.248359 O\n0.511745 0.167036 0.251641 O\n0.990850 0.360014 0.251106 O\n0.830617 0.730877 0.625300 O\n0.995909 0.253870 0.542666 O\n0.669823 0.745170 0.871549 O\n0.753947 0.010698 0.206391 O\n0.409052 0.512332 0.119734 O\n0.495909 0.253870 0.957334 O\n0.511745 0.332964 0.751641 O\n0.669383 0.230877 0.625300 O\n0.090948 0.487668 0.619734 O\n0.011745 0.332964 0.748359 O\n0.223877 0.598356 0.999290 O\n0.930848 0.000037 0.371626 O\n0.723877 0.598356 0.500710 O\n0.830177 0.245170 0.871549 O\n0.723877 0.901644 0.000710 O\n0.909052 0.512332 0.380266 O\n0.276123 0.401644 0.499290 O\n0.090948 0.012332 0.119734 O\n0.169823 0.754830 0.128451 O\n0.490850 0.360014 0.248894 O\n0.776123 0.098356 0.500710 O\n0.253947 0.010698 0.293609 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"V",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P-V",
"density": 3.665289977915861,
"density_atomic": 0.08547201250470411,
"volume": 1403.968345701414,
"volume_molar": 7.0457458336652135,
"formula_full": "V16 Cu8 P16 O80",
"formula_reduced": "V2Cu(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -941.56573073,
"energy_per_atom": -7.846381089416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -859.40573073,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.8884675,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.728000Z",
"spacegroup": 61
}
]
}