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=12099",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12097",
"results": [
{
"id": "mp-1174191",
"created_at": "2022-09-04T14:48:08.713624Z",
"structure_string": "Li8 Co6 O14\n1.0\n5.089581 0.000000 0.000000\n0.721725 6.408586 0.000000\n1.556442 0.219809 7.564385\nLi Co O\n8 6 14\ndirect\n0.651313 0.722684 0.210762 Li\n0.348687 0.277316 0.789238 Li\n0.074171 0.856938 0.352987 Li\n0.500000 0.000000 0.500000 Li\n0.216045 0.573256 0.071725 Li\n0.925829 0.143062 0.647013 Li\n0.783955 0.426744 0.928275 Li\n0.000000 0.000000 0.000000 Li\n0.574750 0.858923 0.862008 Co\n0.425250 0.141077 0.137992 Co\n0.285314 0.432329 0.428988 Co\n0.714686 0.567671 0.571012 Co\n0.138800 0.720258 0.722184 Co\n0.861200 0.279742 0.277816 Co\n0.866520 0.724510 0.950097 O\n0.610917 0.302078 0.536108 O\n0.348363 0.875394 0.094684 O\n0.730749 0.024555 0.244959 O\n0.467642 0.594191 0.819328 O\n0.190438 0.152287 0.375271 O\n0.041713 0.435783 0.673674 O\n0.389083 0.697922 0.463892 O\n0.133480 0.275490 0.049903 O\n0.809562 0.847713 0.624729 O\n0.269251 0.975445 0.755041 O\n0.958287 0.564217 0.326326 O\n0.651637 0.124606 0.905316 O\n0.532358 0.405809 0.180672 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.261047884329572,
"density_atomic": 0.11348544354406329,
"volume": 246.72767824296662,
"volume_molar": 5.306531456311196,
"formula_full": "Li8 Co6 O14",
"formula_reduced": "Li4Co3O7",
"formula_anonymous": "A3B4C7",
"energy": -174.9737967,
"energy_per_atom": -6.249064167857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.5277967,
"band_gap": 0.7812000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9746058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.906000Z",
"spacegroup": 2
},
{
"id": "mp-768077",
"created_at": "2022-09-04T14:48:08.718678Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n5.245455 0.000000 0.000000\n-0.018940 6.550789 0.000000\n-0.144837 -0.222770 17.902052\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.762227 0.719578 0.959292 Na\n0.251090 0.988860 0.868220 Na\n0.748638 0.013052 0.632109 Na\n0.237249 0.257737 0.540919 Na\n0.763721 0.758998 0.458907 Na\n0.252388 0.512886 0.368159 Na\n0.750491 0.010368 0.131592 Na\n0.238008 0.280550 0.040062 Na\n0.783721 0.263214 0.827186 Fe\n0.216212 0.738522 0.672808 Fe\n0.783519 0.236930 0.327342 Fe\n0.215756 0.733238 0.172757 Fe\n0.710642 0.754894 0.787696 P\n0.289242 0.247033 0.712370 P\n0.710609 0.746591 0.287717 P\n0.288886 0.244467 0.212189 P\n0.729838 0.237299 0.967509 C\n0.270408 0.752540 0.532541 C\n0.729810 0.254996 0.467668 C\n0.270124 0.763187 0.032412 C\n0.299080 0.769630 0.962401 O\n0.956061 0.244296 0.936201 O\n0.536468 0.245915 0.920571 O\n0.773513 0.939291 0.840353 O\n0.762802 0.563501 0.835261 O\n0.127638 0.242342 0.784091 O\n0.423829 0.765799 0.764679 O\n0.576054 0.235074 0.735372 O\n0.872423 0.759482 0.716016 O\n0.237744 0.437886 0.664541 O\n0.225697 0.062268 0.659891 O\n0.463919 0.757559 0.579534 O\n0.044165 0.757773 0.563878 O\n0.702119 0.233970 0.537423 O\n0.298743 0.739388 0.462478 O\n0.955728 0.264389 0.436330 O\n0.535944 0.263800 0.421004 O\n0.761104 0.935433 0.339030 O\n0.775852 0.559471 0.336750 O\n0.127521 0.257575 0.283880 O\n0.423398 0.735531 0.264939 O\n0.575853 0.234957 0.235125 O\n0.871435 0.756486 0.215916 O\n0.239265 0.431390 0.161540 O\n0.222919 0.055252 0.162703 O\n0.463323 0.756049 0.079454 O\n0.043754 0.755936 0.063657 O\n0.701063 0.229546 0.037528 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.772889962716151,
"density_atomic": 0.07803000708783264,
"volume": 615.147964115522,
"volume_molar": 7.7177242252731295,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -349.27513989,
"energy_per_atom": -7.276565414375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.01513989,
"band_gap": 2.1590000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9993092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.504000Z",
"spacegroup": 1
},
{
"id": "mp-1034096",
"created_at": "2022-09-04T14:48:08.731030Z",
"structure_string": "Rb1 Mg14 Bi1 O16\n1.0\n8.818392 0.000000 0.000000\n0.000000 8.818392 -0.000000\n0.000000 0.000000 4.549405\nRb Mg Bi O\n1 14 1 16\ndirect\n0.000000 0.000000 -0.000000 Rb\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n-0.000000 0.251474 0.500000 Mg\n0.000000 0.748526 0.500000 Mg\n0.500000 0.234567 0.500000 Mg\n0.500000 0.765433 0.500000 Mg\n0.251474 0.000000 0.500000 Mg\n0.234567 0.500000 0.500000 Mg\n0.748526 0.000000 0.500000 Mg\n0.765433 0.500000 0.500000 Mg\n0.243330 0.243330 0.000000 Mg\n0.243330 0.756670 0.000000 Mg\n0.756670 0.243330 -0.000000 Mg\n0.756670 0.756670 -0.000000 Mg\n0.500000 0.500000 -0.000000 Bi\n0.279332 0.000000 -0.000000 O\n0.237862 0.500000 -0.000000 O\n0.720668 0.000000 0.000000 O\n0.762138 0.500000 0.000000 O\n0.252854 0.252854 0.500000 O\n0.252854 0.747146 0.500000 O\n0.747146 0.252854 0.500000 O\n0.747146 0.747146 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.279332 0.000000 O\n0.000000 0.720668 -0.000000 O\n0.500000 0.237862 0.000000 O\n0.500000 0.762138 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Rb",
"density": 4.180722498620143,
"density_atomic": 0.09045166735388882,
"volume": 353.7801008664791,
"volume_molar": 6.657854892202922,
"formula_full": "Rb1 Mg14 Bi1 O16",
"formula_reduced": "RbMg14BiO16",
"formula_anonymous": "ABC14D16",
"energy": -190.56130808,
"energy_per_atom": -5.9550408775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.56930808,
"band_gap": 4.0405,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.715000Z",
"spacegroup": 123
},
{
"id": "mp-1191810",
"created_at": "2022-09-04T14:48:08.731407Z",
"structure_string": "La8 Si12 Rh4\n1.0\n4.168467 -7.219997 0.000000\n4.168467 7.219997 0.000000\n0.000000 0.000000 8.609071\nLa Si Rh\n8 12 4\ndirect\n0.000000 0.000000 0.250000 La\n0.000000 0.000000 0.750000 La\n0.501325 0.498675 0.250000 La\n0.501325 0.002651 0.250000 La\n0.997349 0.498675 0.250000 La\n0.498675 0.501325 0.750000 La\n0.498675 0.997349 0.750000 La\n0.002651 0.501325 0.750000 La\n0.165914 0.834086 0.501280 Si\n0.165914 0.331828 0.501280 Si\n0.668172 0.834086 0.501280 Si\n0.834086 0.165914 0.498720 Si\n0.834086 0.668172 0.498720 Si\n0.331828 0.165914 0.498720 Si\n0.834086 0.165914 0.001280 Si\n0.834086 0.668172 0.001280 Si\n0.331828 0.165914 0.001280 Si\n0.165914 0.834086 0.998720 Si\n0.165914 0.331828 0.998720 Si\n0.668172 0.834086 0.998720 Si\n0.333333 0.666667 0.494853 Rh\n0.666667 0.333333 0.505147 Rh\n0.666667 0.333333 0.994853 Rh\n0.333333 0.666667 0.005147 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
"La",
"Si",
"Rh"
],
"chemical_system": "La-Rh-Si",
"density": 5.959874268323221,
"density_atomic": 0.04631392325946668,
"volume": 518.2026982586568,
"volume_molar": 13.002873296355993,
"formula_full": "La8 Si12 Rh4",
"formula_reduced": "La2Si3Rh",
"formula_anonymous": "AB2C3",
"energy": -156.28919613,
"energy_per_atom": -6.512049838749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.28919613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0100516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.988000Z",
"spacegroup": 194
},
{
"id": "mp-1214602",
"created_at": "2022-09-04T14:48:08.753957Z",
"structure_string": "Ba4 P8 H8 O8\n1.0\n3.540795 -9.685382 0.000000\n3.540795 9.685382 0.000000\n0.000000 0.000000 7.514458\nBa P H O\n4 8 8 8\ndirect\n0.750000 0.250000 0.750000 Ba\n0.250000 0.750000 0.750000 Ba\n0.750000 0.250000 0.250000 Ba\n0.250000 0.750000 0.250000 Ba\n0.061269 0.262224 0.502770 P\n0.938731 0.737776 0.502770 P\n0.737776 0.938731 0.497230 P\n0.438731 0.237776 0.997230 P\n0.262224 0.061269 0.497230 P\n0.561269 0.762224 0.997230 P\n0.762224 0.561269 0.002770 P\n0.237776 0.438731 0.002770 P\n0.075261 0.262763 0.694098 H\n0.924739 0.737237 0.694098 H\n0.737237 0.924739 0.305902 H\n0.424739 0.237237 0.805902 H\n0.262763 0.075261 0.305902 H\n0.575261 0.762763 0.805902 H\n0.762763 0.575261 0.194098 H\n0.237237 0.424739 0.194098 H\n0.047311 0.411229 0.482829 O\n0.952689 0.588771 0.482829 O\n0.588771 0.952689 0.517171 O\n0.452689 0.088771 0.017171 O\n0.411229 0.047311 0.517171 O\n0.547311 0.911229 0.017171 O\n0.911229 0.547311 0.982829 O\n0.088771 0.452689 0.982829 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"P",
"H",
"O"
],
"chemical_system": "Ba-H-O-P",
"density": 3.0064814965567304,
"density_atomic": 0.05432663887695318,
"volume": 515.4009263009708,
"volume_molar": 11.085060450067258,
"formula_full": "Ba4 P8 H8 O8",
"formula_reduced": "BaP2(HO)2",
"formula_anonymous": "AB2C2D2",
"energy": -155.93201753,
"energy_per_atom": -5.569000626071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.00401753,
"band_gap": 0.9625999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.994000Z",
"spacegroup": 68
},
{
"id": "mp-1216616",
"created_at": "2022-09-04T14:48:13.831266Z",
"structure_string": "V2 C1 N1\n1.0\n4.861340 -1.467275 0.000000\n4.861340 1.467275 0.000000\n4.418479 0.000000 2.502512\nV C N\n2 1 1\ndirect\n0.255529 0.255529 0.255529 V\n0.744471 0.744471 0.744471 V\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"V",
"C",
"N"
],
"chemical_system": "C-N-V",
"density": 5.949045922665799,
"density_atomic": 0.11204340860975638,
"volume": 35.70044904588607,
"volume_molar": 5.374828233738341,
"formula_full": "V2 C1 N1",
"formula_reduced": "V2CN",
"formula_anonymous": "ABC2",
"energy": -38.91873394,
"energy_per_atom": -9.729683485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.55773394,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.695000Z",
"spacegroup": 166
},
{
"id": "mp-1209666",
"created_at": "2022-09-04T14:48:08.732327Z",
"structure_string": "Rb4 La2 Ta12 Br30 O6\n1.0\n4.816766 -8.342883 0.000000\n4.816766 8.342883 0.000000\n0.000000 0.000000 18.260991\nRb La Ta Br O\n4 2 12 30 6\ndirect\n0.666667 0.333333 0.546133 Rb\n0.333333 0.666667 0.453867 Rb\n0.666667 0.333333 0.953867 Rb\n0.333333 0.666667 0.046133 Rb\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n0.172255 0.189115 0.686354 Ta\n0.827745 0.810885 0.313646 Ta\n0.810885 0.983141 0.686354 Ta\n0.172255 0.983141 0.813646 Ta\n0.189115 0.016859 0.313646 Ta\n0.827745 0.016859 0.186354 Ta\n0.016859 0.827745 0.686354 Ta\n0.810885 0.827745 0.813646 Ta\n0.983141 0.172255 0.313646 Ta\n0.189115 0.172255 0.186354 Ta\n0.016859 0.189115 0.813646 Ta\n0.983141 0.810885 0.186354 Ta\n0.426525 0.213263 0.750000 Br\n0.573475 0.786737 0.250000 Br\n0.786737 0.213263 0.750000 Br\n0.213263 0.786737 0.250000 Br\n0.786737 0.573475 0.750000 Br\n0.213263 0.426525 0.250000 Br\n0.981154 0.203304 0.586848 Br\n0.018846 0.796696 0.413152 Br\n0.796696 0.777850 0.586848 Br\n0.981154 0.777850 0.913152 Br\n0.203304 0.222150 0.413152 Br\n0.018846 0.222150 0.086848 Br\n0.222150 0.018846 0.586848 Br\n0.796696 0.018846 0.913152 Br\n0.777850 0.981154 0.413152 Br\n0.203304 0.981154 0.086848 Br\n0.222150 0.203304 0.913152 Br\n0.777850 0.796696 0.086848 Br\n0.395988 0.469116 0.615865 Br\n0.604012 0.530884 0.384135 Br\n0.530884 0.926872 0.615865 Br\n0.395988 0.926872 0.884135 Br\n0.469116 0.073128 0.384135 Br\n0.604012 0.073128 0.115865 Br\n0.073128 0.604012 0.615865 Br\n0.530884 0.604012 0.884135 Br\n0.926872 0.395988 0.384135 Br\n0.469116 0.395988 0.115865 Br\n0.073128 0.469116 0.884135 Br\n0.926872 0.530884 0.115865 Br\n0.639030 0.819515 0.750000 O\n0.360970 0.180485 0.250000 O\n0.180485 0.819515 0.750000 O\n0.819515 0.180485 0.250000 O\n0.180485 0.360970 0.750000 O\n0.819515 0.639030 0.250000 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Rb",
"La",
"Ta",
"Br",
"O"
],
"chemical_system": "Br-La-O-Rb-Ta",
"density": 5.978608200344299,
"density_atomic": 0.03679321345028453,
"volume": 1467.6619663288043,
"volume_molar": 16.367531387648963,
"formula_full": "Rb4 La2 Ta12 Br30 O6",
"formula_reduced": "Rb2LaTa6(Br5O)3",
"formula_anonymous": "AB2C3D6E15",
"energy": -335.62905188,
"energy_per_atom": -6.2153528125925925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.48705188,
"band_gap": 1.1572,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1396663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.112000Z",
"spacegroup": 163
},
{
"id": "mp-1198759",
"created_at": "2022-09-04T14:48:08.738774Z",
"structure_string": "P8 N8 O24\n1.0\n-5.366639 -5.391994 0.000000\n-5.366639 5.391994 0.000000\n0.000000 0.000000 -12.466894\nP N O\n8 8 24\ndirect\n0.040422 0.959578 0.843019 P\n0.959578 0.040422 0.156981 P\n0.459578 0.540422 0.343019 P\n0.540422 0.459578 0.656981 P\n0.209661 0.209661 0.000000 P\n0.709661 0.709661 0.500000 P\n0.790339 0.790339 0.000000 P\n0.290339 0.290339 0.500000 P\n0.525725 0.974275 0.750000 N\n0.974275 0.525725 0.250000 N\n0.474275 0.025725 0.250000 N\n0.025725 0.474275 0.750000 N\n0.314704 0.685296 0.042215 N\n0.685296 0.314704 0.957785 N\n0.185296 0.814704 0.542215 N\n0.814704 0.185296 0.457785 N\n0.908718 0.091282 0.802836 O\n0.091282 0.908718 0.197164 O\n0.591282 0.408718 0.302836 O\n0.408718 0.591282 0.697164 O\n0.132161 0.867839 0.752126 O\n0.867839 0.132161 0.247874 O\n0.367839 0.632161 0.252126 O\n0.632161 0.367839 0.747874 O\n0.195137 0.381404 0.940443 O\n0.381404 0.195137 0.059557 O\n0.881404 0.695137 0.440443 O\n0.695137 0.881404 0.559557 O\n0.804863 0.618596 0.059557 O\n0.618596 0.804863 0.940443 O\n0.118596 0.304863 0.559557 O\n0.304863 0.118596 0.440443 O\n0.186975 0.044102 0.920616 O\n0.044102 0.186975 0.079384 O\n0.544102 0.686975 0.420616 O\n0.686975 0.544102 0.579384 O\n0.813025 0.955898 0.079384 O\n0.955898 0.813025 0.920616 O\n0.455898 0.313025 0.579384 O\n0.313025 0.455898 0.420616 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"P",
"N",
"O"
],
"chemical_system": "N-O-P",
"density": 1.7119155288815706,
"density_atomic": 0.055439581867274934,
"volume": 721.50616315545,
"volume_molar": 10.862529184324114,
"formula_full": "P8 N8 O24",
"formula_reduced": "PNO3",
"formula_anonymous": "ABC3",
"energy": -250.18492674,
"energy_per_atom": -6.2546231685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.69692674,
"band_gap": 0.0809999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0077189,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.063000Z",
"spacegroup": 64
},
{
"id": "mp-1043738",
"created_at": "2022-09-04T14:48:08.741966Z",
"structure_string": "Ti2 Te2 P6 O24\n1.0\n8.936335 -0.027759 -0.019359\n4.695520 7.603350 -0.019359\n4.695520 2.609428 7.141582\nTi Te P O\n2 2 6 24\ndirect\n0.139065 0.139065 0.139065 Ti\n0.639065 0.639065 0.639065 Ti\n0.356386 0.356386 0.356386 Te\n0.856386 0.856386 0.856386 Te\n0.034353 0.459977 0.750112 P\n0.459977 0.750112 0.034353 P\n0.750112 0.034353 0.459977 P\n0.250112 0.959977 0.534353 P\n0.534353 0.250112 0.959977 P\n0.959977 0.534353 0.250112 P\n0.128628 0.522319 0.272103 O\n0.272103 0.128628 0.522319 O\n0.061256 0.285107 0.923398 O\n0.522319 0.272103 0.128628 O\n0.022319 0.628628 0.772103 O\n0.220568 0.439671 0.579320 O\n0.285107 0.923398 0.061256 O\n0.439671 0.579320 0.220568 O\n0.212802 0.999720 0.366960 O\n0.579320 0.220568 0.439671 O\n0.079320 0.939671 0.720568 O\n0.366960 0.212802 0.999720 O\n0.628628 0.772103 0.022319 O\n0.923398 0.061256 0.285107 O\n0.423398 0.785107 0.561256 O\n0.772103 0.022319 0.628628 O\n0.561256 0.423398 0.785107 O\n0.720568 0.079320 0.939671 O\n0.785107 0.561256 0.423398 O\n0.999720 0.366960 0.212802 O\n0.499720 0.712802 0.866960 O\n0.939671 0.720568 0.079320 O\n0.712802 0.866960 0.499720 O\n0.866960 0.499720 0.712802 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ti",
"Te",
"P",
"O"
],
"chemical_system": "O-P-Te-Ti",
"density": 3.139027570918533,
"density_atomic": 0.06980354533898572,
"volume": 487.0812769593063,
"volume_molar": 8.62727062179261,
"formula_full": "Ti2 Te2 P6 O24",
"formula_reduced": "TiTe(PO4)3",
"formula_anonymous": "ABC3D12",
"energy": -259.61964576,
"energy_per_atom": -7.635871934117648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.13164576,
"band_gap": 0.0158,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.958000Z",
"spacegroup": 161
},
{
"id": "mp-1106031",
"created_at": "2022-09-04T14:48:08.745695Z",
"structure_string": "Na1 Mn3 V4 O12\n1.0\n-3.742249 3.769956 -3.741616\n3.769169 -3.743995 -3.742550\n-3.715895 -3.717630 -3.715695\nNa Mn V O\n1 3 4 12\ndirect\n0.000003 0.000001 0.999999 Na\n0.500010 0.000024 0.499974 Mn\n0.499946 0.499998 0.000043 Mn\n0.999975 0.499957 0.500001 Mn\n0.999996 0.999986 0.500005 V\n0.000003 0.500006 0.999988 V\n0.500017 0.500010 0.500006 V\n0.500006 0.000011 0.999996 V\n0.118826 0.806871 0.700038 O\n0.492473 0.186254 0.690289 O\n0.507534 0.813749 0.309708 O\n0.881184 0.193134 0.299961 O\n0.687939 0.880950 0.818993 O\n0.693704 0.507506 0.182558 O\n0.306298 0.492495 0.817446 O\n0.312064 0.119055 0.181009 O\n0.193299 0.311971 0.506964 O\n0.813726 0.306148 0.876607 O\n0.186283 0.693850 0.123389 O\n0.806714 0.688024 0.493026 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Mn",
"V",
"O"
],
"chemical_system": "Mn-Na-O-V",
"density": 4.620639755281059,
"density_atomic": 0.09536642013989748,
"volume": 209.71742433721494,
"volume_molar": 6.314739245916791,
"formula_full": "Na1 Mn3 V4 O12",
"formula_reduced": "NaMn3V4O12",
"formula_anonymous": "AB3C4D12",
"energy": -170.37944501,
"energy_per_atom": -8.518972250500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.33144501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000412,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.265000Z",
"spacegroup": 204
},
{
"id": "mp-758754",
"created_at": "2022-09-04T14:48:08.750136Z",
"structure_string": "Li5 Cr6 P5 O24\n1.0\n-6.508302 0.000000 0.000000\n-0.030621 -6.784854 0.000000\n3.248078 3.233235 9.504938\nLi Cr P O\n5 6 5 24\ndirect\n0.235461 0.233600 0.476224 Li\n0.279078 0.770966 0.522542 Li\n0.505042 0.484910 0.983616 Li\n0.981191 0.491219 0.961917 Li\n0.510190 0.016337 0.028269 Li\n0.640615 0.623497 0.752309 Cr\n0.560668 0.129602 0.757023 Cr\n0.874724 0.364329 0.249533 Cr\n0.128451 0.132327 0.753568 Cr\n0.769675 0.768003 0.536422 Cr\n0.368246 0.881642 0.244684 Cr\n0.995006 0.003957 0.001265 P\n0.233930 0.623996 0.750810 P\n0.872426 0.760837 0.248404 P\n0.742950 0.242695 0.494004 P\n0.369511 0.485925 0.245048 P\n0.900390 0.774722 0.919666 O\n0.616350 0.857871 0.679703 O\n0.684702 0.387094 0.817993 O\n0.196532 0.380886 0.280386 O\n0.322631 0.526400 0.624302 O\n0.447418 0.723967 0.877185 O\n0.420543 0.163098 0.885942 O\n0.291135 0.089748 0.621213 O\n0.080067 0.897039 0.280205 O\n0.845546 0.102768 0.090434 O\n0.838383 0.548808 0.126020 O\n0.092560 0.796514 0.712274 O\n0.128758 0.455191 0.788316 O\n0.911610 0.675445 0.379519 O\n0.899345 0.252146 0.410236 O\n0.988950 0.142038 0.905970 O\n0.840004 0.107472 0.591440 O\n0.664018 0.867942 0.217812 O\n0.551369 0.351237 0.219750 O\n0.730648 0.471187 0.579997 O\n0.506586 0.142892 0.408840 O\n0.456845 0.699489 0.371595 O\n0.281969 0.574303 0.118657 O\n0.236474 0.997899 0.086903 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.5034653914872975,
"density_atomic": 0.09530210631464284,
"volume": 419.7179007559263,
"volume_molar": 6.319000694609747,
"formula_full": "Li5 Cr6 P5 O24",
"formula_reduced": "Li5Cr6P5O24",
"formula_anonymous": "A5B5C6D24",
"energy": -314.27901868000004,
"energy_per_atom": -7.856975467000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.79701868,
"band_gap": 0.5554000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.367000Z",
"spacegroup": 1
},
{
"id": "mp-978991",
"created_at": "2022-09-04T14:48:08.755330Z",
"structure_string": "Tm1 Mg5\n1.0\n1.696521 6.099730 0.000000\n-1.696521 6.099730 0.000000\n0.000000 2.076682 7.097724\nTm Mg\n1 5\ndirect\n0.621022 0.621022 0.257666 Tm\n0.986097 0.986097 0.009727 Mg\n0.288656 0.288656 0.924443 Mg\n0.658056 0.658056 0.685770 Mg\n0.947278 0.947278 0.604566 Mg\n0.332225 0.332225 0.351161 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Tm",
"Mg"
],
"chemical_system": "Mg-Tm",
"density": 3.283335743538572,
"density_atomic": 0.04084437883741728,
"volume": 146.89903900566696,
"volume_molar": 14.744111506680948,
"formula_full": "Tm1 Mg5",
"formula_reduced": "TmMg5",
"formula_anonymous": "AB5",
"energy": -12.46280702,
"energy_per_atom": -2.0771345033333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.46280702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0083052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.248000Z",
"spacegroup": 8
}
]
}