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=-formation_energy&page=12155",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12153",
"results": [
{
"id": "mp-20171",
"created_at": "2022-09-04T14:45:56.554663Z",
"structure_string": "Pu1 Si2 Ni2\n1.0\n-1.978715 1.978715 4.818899\n1.978715 -1.978715 4.818899\n1.978715 1.978715 -4.818899\nPu Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.625263 0.625263 0.000000 Si\n0.374737 0.374737 0.000000 Si\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pu",
"Si",
"Ni"
],
"chemical_system": "Ni-Pu-Si",
"density": 9.1873738909729,
"density_atomic": 0.06625149716435397,
"volume": 75.4699925889404,
"volume_molar": 9.08981837053512,
"formula_full": "Pu1 Si2 Ni2",
"formula_reduced": "Pu(SiNi)2",
"formula_anonymous": "AB2C2",
"energy": -39.88676749,
"energy_per_atom": -7.977353497999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.02876749000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1930027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.576000Z",
"spacegroup": 139
},
{
"id": "mp-21907",
"created_at": "2022-09-04T14:45:56.601501Z",
"structure_string": "Nb2 Si2 As2\n1.0\n3.516515 0.000000 0.000000\n0.000000 3.516515 0.000000\n0.000000 0.000000 7.970486\nNb Si As\n2 2 2\ndirect\n0.000000 0.500000 0.746229 Nb\n0.500000 0.000000 0.253771 Nb\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.611285 As\n0.000000 0.500000 0.388715 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nb",
"Si",
"As"
],
"chemical_system": "As-Nb-Si",
"density": 6.6013636939969045,
"density_atomic": 0.06087535383518456,
"volume": 98.56205544602744,
"volume_molar": 9.89257619151503,
"formula_full": "Nb2 Si2 As2",
"formula_reduced": "NbSiAs",
"formula_anonymous": "ABC",
"energy": -43.78505031,
"energy_per_atom": -7.297508385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.92705031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.261000Z",
"spacegroup": 129
},
{
"id": "mp-1234525",
"created_at": "2022-09-04T14:45:56.605572Z",
"structure_string": "Mg1 Zr3 U7 O20\n1.0\n-0.002537 2.626636 2.625966\n-5.363798 2.596449 -2.589984\n-9.278407 -11.607323 8.987225\nMg Zr U O\n1 3 7 20\ndirect\n0.047249 0.346387 0.089980 Mg\n0.391826 0.780946 0.774535 Zr\n0.209697 0.413523 0.417566 Zr\n0.481247 0.478008 0.957186 Zr\n0.895129 0.279136 0.785726 U\n0.800236 0.595326 0.598906 U\n0.707785 0.913187 0.415379 U\n0.299102 0.099254 0.598668 U\n0.117896 0.724372 0.232707 U\n0.619291 0.232081 0.238757 U\n0.984447 0.965623 0.967441 U\n0.916986 0.926204 0.835364 O\n0.471057 0.801586 0.940770 O\n0.776174 0.922365 0.551777 O\n0.326511 0.769338 0.650806 O\n0.418965 0.480786 0.833978 O\n0.960634 0.289848 0.919399 O\n0.870899 0.616546 0.737492 O\n0.184744 0.739178 0.368591 O\n0.824554 0.268770 0.647827 O\n0.637068 0.900248 0.273593 O\n0.275113 0.428926 0.548620 O\n0.729726 0.574966 0.458527 O\n0.371474 0.102161 0.742862 O\n0.685514 0.246771 0.371774 O\n0.586019 0.537027 0.175755 O\n0.143029 0.408061 0.286291 O\n0.230309 0.094190 0.460827 O\n0.011109 0.592468 0.020485 O\n0.085800 0.110839 0.169885 O\n0.520663 0.238433 0.038550 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Mg",
"Zr",
"U",
"O"
],
"chemical_system": "Mg-O-U-Zr",
"density": 9.106521795142267,
"density_atomic": 0.07442814662055605,
"volume": 416.5090951148073,
"volume_molar": 8.091214189037412,
"formula_full": "Mg1 Zr3 U7 O20",
"formula_reduced": "MgZr3U7O20",
"formula_anonymous": "AB3C7D20",
"energy": -314.16840763,
"energy_per_atom": -10.134464762258064,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.42840763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.454000Z",
"spacegroup": 8
},
{
"id": "mp-1209928",
"created_at": "2022-09-04T14:45:56.606254Z",
"structure_string": "Nd10 Si6 B2\n1.0\n4.451879 -7.710880 0.000000\n4.451879 7.710880 0.000000\n0.000000 0.000000 6.671907\nNd Si B\n10 6 2\ndirect\n0.239251 0.000000 0.750000 Nd\n0.760749 0.000000 0.250000 Nd\n0.000000 0.239251 0.750000 Nd\n0.000000 0.760749 0.250000 Nd\n0.760749 0.760749 0.750000 Nd\n0.239251 0.239251 0.250000 Nd\n0.333333 0.666667 0.500000 Nd\n0.666667 0.333333 0.500000 Nd\n0.666667 0.333333 0.000000 Nd\n0.333333 0.666667 0.000000 Nd\n0.598338 0.000000 0.750000 Si\n0.401662 0.000000 0.250000 Si\n0.000000 0.598338 0.750000 Si\n0.000000 0.401662 0.250000 Si\n0.401662 0.401662 0.750000 Si\n0.598338 0.598338 0.250000 Si\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Nd",
"Si",
"B"
],
"chemical_system": "B-Nd-Si",
"density": 5.918200069463661,
"density_atomic": 0.039295718047871714,
"volume": 458.0651759072486,
"volume_molar": 15.325183147597842,
"formula_full": "Nd10 Si6 B2",
"formula_reduced": "Nd5Si3B",
"formula_anonymous": "AB3C5",
"energy": -100.2415619,
"energy_per_atom": -5.568975661111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.6675619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.048000Z",
"spacegroup": 193
},
{
"id": "mp-703276",
"created_at": "2022-09-04T14:45:56.626915Z",
"structure_string": "Ca5 Al11 Tl1 Si13 O48\n1.0\n12.320894 0.000000 0.000000\n0.083149 12.395642 0.000000\n0.059785 0.109687 12.544955\nCa Al Tl Si O\n5 11 1 13 48\ndirect\n0.199409 0.807650 0.779192 Ca\n0.805004 0.812923 0.778053 Ca\n0.191474 0.201901 0.787801 Ca\n0.818148 0.194222 0.816502 Ca\n0.003216 0.003427 0.192970 Ca\n0.003902 0.812532 0.612047 Al\n0.185088 0.999293 0.616357 Al\n0.993650 0.186366 0.619726 Al\n0.811310 0.003308 0.615897 Al\n0.363560 0.996756 0.829395 Al\n0.000885 0.642413 0.833853 Al\n0.003976 0.373986 0.821911 Al\n0.631782 0.993572 0.823428 Al\n0.185625 0.371168 0.005729 Al\n0.812616 0.375381 0.004170 Al\n0.630912 0.180755 0.999723 Al\n0.620157 0.384421 0.591893 Tl\n0.373070 0.999073 0.179692 Si\n0.000116 0.627867 0.179175 Si\n0.996549 0.374915 0.182523 Si\n0.626149 0.999759 0.180763 Si\n0.001421 0.815853 0.353977 Si\n0.997954 0.183710 0.354679 Si\n0.184215 0.002517 0.356042 Si\n0.816435 0.000532 0.352664 Si\n0.370537 0.811884 0.008804 Si\n0.628382 0.813371 0.009136 Si\n0.187112 0.633590 0.006551 Si\n0.815503 0.638578 0.007466 Si\n0.363479 0.178982 0.002860 Si\n0.499491 0.781785 0.998608 O\n0.214538 0.509159 0.993135 O\n0.700616 0.704558 0.023948 O\n0.303470 0.292677 0.010157 O\n0.491421 0.188546 0.988433 O\n0.695526 0.302143 0.989176 O\n0.351271 0.888729 0.113017 O\n0.644714 0.887411 0.114963 O\n0.109104 0.657471 0.111037 O\n0.106361 0.346429 0.119286 O\n0.891978 0.662258 0.112816 O\n0.885993 0.349133 0.121619 O\n0.662318 0.103921 0.115192 O\n0.335478 0.103520 0.110565 O\n0.998069 0.503476 0.222059 O\n0.498281 0.002658 0.221788 O\n0.002944 0.711037 0.280319 O\n0.705605 0.990555 0.286337 O\n0.996373 0.297208 0.292894 O\n0.291691 0.994819 0.283407 O\n0.104610 0.898866 0.315814 O\n0.899144 0.898146 0.310504 O\n0.103858 0.105167 0.309787 O\n0.896923 0.102612 0.304939 O\n0.210487 0.010561 0.478441 O\n0.998093 0.783383 0.475401 O\n0.793848 0.009066 0.476167 O\n0.993560 0.194110 0.479285 O\n0.128093 0.872574 0.633264 O\n0.891092 0.890076 0.641590 O\n0.110728 0.112625 0.655804 O\n0.867312 0.127137 0.656081 O\n0.710930 0.969334 0.709563 O\n0.000045 0.724518 0.721083 O\n0.004193 0.294595 0.705523 O\n0.279422 0.986272 0.719379 O\n0.001265 0.510287 0.806867 O\n0.496776 0.999564 0.800925 O\n0.671740 0.873080 0.899880 O\n0.121937 0.325349 0.888351 O\n0.890522 0.328683 0.894244 O\n0.684586 0.105674 0.889239 O\n0.325670 0.873550 0.900800 O\n0.124055 0.687587 0.901339 O\n0.879694 0.692871 0.902800 O\n0.310694 0.112118 0.899095 O\n0.299865 0.702536 0.022828 O\n0.790781 0.514659 0.992071 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Tl",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Tl",
"density": 1.5900934958136708,
"density_atomic": 0.040711232342885345,
"volume": 1915.9331592582262,
"volume_molar": 14.792332271544275,
"formula_full": "Ca5 Al11 Tl1 Si13 O48",
"formula_reduced": "Ca5Al11TlSi13O48",
"formula_anonymous": "AB5C11D13E48",
"energy": -610.56526545,
"energy_per_atom": -7.8277598134615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.58926545,
"band_gap": 3.8004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.068000Z",
"spacegroup": 1
},
{
"id": "mp-555329",
"created_at": "2022-09-04T14:45:56.225648Z",
"structure_string": "C4 Se8 S8 N8 O12 F12\n1.0\n11.057812 0.000000 0.000000\n0.000000 8.965557 0.000000\n0.000000 8.909279 9.059558\nC Se S N O F\n4 8 8 8 12 12\ndirect\n0.012286 0.665002 0.772861 C\n0.487714 0.665002 0.272861 C\n0.987714 0.334998 0.227139 C\n0.512286 0.334998 0.727139 C\n0.411498 0.238610 0.160320 Se\n0.911498 0.761390 0.339680 Se\n0.899029 0.281635 0.544715 Se\n0.399029 0.718365 0.955285 Se\n0.588502 0.761390 0.839680 Se\n0.600971 0.281635 0.044715 Se\n0.088502 0.238610 0.660320 Se\n0.100971 0.718365 0.455285 Se\n0.875588 0.091446 0.847389 S\n0.866044 0.608638 0.731585 S\n0.624412 0.091446 0.347389 S\n0.366044 0.391362 0.768415 S\n0.375588 0.908554 0.652611 S\n0.133956 0.391362 0.268415 S\n0.124412 0.908554 0.152611 S\n0.633956 0.608638 0.231585 S\n0.187914 0.835231 0.292983 N\n0.016613 0.117663 0.831379 N\n0.483387 0.117663 0.331379 N\n0.983387 0.882337 0.168621 N\n0.812086 0.164769 0.707017 N\n0.687914 0.164769 0.207017 N\n0.516613 0.882337 0.668621 N\n0.312086 0.835231 0.792983 N\n0.791306 0.790032 0.665993 O\n0.825916 0.409973 0.874273 O\n0.325916 0.590027 0.625727 O\n0.291306 0.209968 0.834007 O\n0.208694 0.209968 0.334007 O\n0.674084 0.409973 0.374273 O\n0.174084 0.590027 0.125727 O\n0.095362 0.406960 0.371940 O\n0.904638 0.593040 0.628060 O\n0.404638 0.406960 0.871940 O\n0.708694 0.790032 0.165993 O\n0.595362 0.593040 0.128060 O\n0.007645 0.291273 0.145846 F\n0.589000 0.499786 0.652276 F\n0.567817 0.165932 0.854615 F\n0.911000 0.499786 0.152276 F\n0.507645 0.708727 0.354154 F\n0.067817 0.834068 0.645385 F\n0.432183 0.834068 0.145385 F\n0.932183 0.165932 0.354615 F\n0.992355 0.708727 0.854154 F\n0.492355 0.291273 0.645846 F\n0.411000 0.500214 0.347724 F\n0.089000 0.500214 0.847724 F\n",
"nsites": 52,
"nelements": 6,
"elements": [
"C",
"Se",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-N-O-S-Se",
"density": 2.7145731328545413,
"density_atomic": 0.05789617281212423,
"volume": 898.1595410242818,
"volume_molar": 10.401621501894654,
"formula_full": "C4 Se8 S8 N8 O12 F12",
"formula_reduced": "CSe2S2N2(OF)3",
"formula_anonymous": "AB2C2D2E3F3",
"energy": -298.29345703,
"energy_per_atom": -5.736412635192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.61745703,
"band_gap": 1.4161,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0049501,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.745000Z",
"spacegroup": 14
},
{
"id": "mp-698206",
"created_at": "2022-09-04T14:45:56.279144Z",
"structure_string": "Ba10 Re6 O32\n1.0\n5.539309 -9.594365 0.000000\n5.539309 9.594365 0.000000\n0.000000 0.000000 7.963789\nBa Re O\n10 6 32\ndirect\n0.666667 0.333333 0.502939 Ba\n0.333333 0.666667 0.502939 Ba\n0.333333 0.666667 0.002939 Ba\n0.666667 0.333333 0.002939 Ba\n0.260238 0.260238 0.239571 Ba\n0.739762 0.000000 0.239571 Ba\n0.000000 0.739762 0.239571 Ba\n0.739762 0.739762 0.739571 Ba\n0.260238 0.000000 0.739571 Ba\n0.000000 0.260238 0.739571 Ba\n0.390017 0.390017 0.794903 Re\n0.609983 0.000000 0.794903 Re\n0.000000 0.609983 0.794903 Re\n0.609983 0.609983 0.294903 Re\n0.390017 0.000000 0.294903 Re\n0.000000 0.390017 0.294903 Re\n0.000000 0.000000 0.179350 O\n0.000000 0.000000 0.679350 O\n0.296944 0.296944 0.615679 O\n0.703056 0.000000 0.615679 O\n0.000000 0.703056 0.615679 O\n0.703056 0.703056 0.115679 O\n0.296944 0.000000 0.115679 O\n0.000000 0.296944 0.115679 O\n0.576904 0.446243 0.759131 O\n0.553757 0.130661 0.759131 O\n0.869339 0.423096 0.759131 O\n0.446243 0.576904 0.759131 O\n0.130661 0.553757 0.759131 O\n0.423096 0.869339 0.759131 O\n0.423096 0.553757 0.259131 O\n0.446243 0.869339 0.259131 O\n0.130661 0.576904 0.259131 O\n0.553757 0.423096 0.259131 O\n0.869339 0.446243 0.259131 O\n0.576904 0.130661 0.259131 O\n0.385805 0.254440 0.935425 O\n0.745560 0.131365 0.935425 O\n0.868635 0.614195 0.935425 O\n0.254440 0.385805 0.935425 O\n0.131365 0.745560 0.935425 O\n0.614195 0.868635 0.935425 O\n0.614195 0.745560 0.435425 O\n0.254440 0.868635 0.435425 O\n0.131365 0.385805 0.435425 O\n0.745560 0.614195 0.435425 O\n0.868635 0.254440 0.435425 O\n0.385805 0.131365 0.435425 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"Re",
"O"
],
"chemical_system": "Ba-O-Re",
"density": 5.8899214512579,
"density_atomic": 0.0567047797996271,
"volume": 846.4894876518973,
"volume_molar": 10.620164263541682,
"formula_full": "Ba10 Re6 O32",
"formula_reduced": "Ba5Re3O16",
"formula_anonymous": "A3B5C16",
"energy": -381.11545385,
"energy_per_atom": -7.9399052885416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.13145385,
"band_gap": 0.5103,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0089327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.262000Z",
"spacegroup": 185
},
{
"id": "mp-1111705",
"created_at": "2022-09-04T14:45:56.282646Z",
"structure_string": "Na3 Au1 Br6\n1.0\n0.000000 5.474841 5.474841\n5.474841 0.000000 5.474841\n5.474841 5.474841 0.000000\nNa Au Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.758610 0.241390 0.241390 Br\n0.241390 0.241390 0.758610 Br\n0.241390 0.758610 0.758610 Br\n0.241390 0.758610 0.241390 Br\n0.758610 0.241390 0.758610 Br\n0.758610 0.758610 0.241390 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Au",
"Br"
],
"chemical_system": "Au-Br-Na",
"density": 3.7711219752818583,
"density_atomic": 0.03046880852026299,
"volume": 328.2044978342227,
"volume_molar": 19.76493684022804,
"formula_full": "Na3 Au1 Br6",
"formula_reduced": "Na3AuBr6",
"formula_anonymous": "AB3C6",
"energy": -28.04311287,
"energy_per_atom": -2.804311287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.83911287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0328339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.620000Z",
"spacegroup": 225
},
{
"id": "mp-1401503",
"created_at": "2022-09-04T14:45:56.333341Z",
"structure_string": "Al2 Cu4 O8\n1.0\n0.000000 4.123472 4.123472\n4.123472 0.000000 4.123472\n4.123472 4.123472 0.000000\nAl Cu O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Al\n0.125000 0.125000 0.625000 Cu\n0.125000 0.125000 0.125000 Cu\n0.125000 0.625000 0.125000 Cu\n0.625000 0.125000 0.125000 Cu\n0.876958 0.369127 0.876958 O\n0.880873 0.373042 0.373042 O\n0.373042 0.373042 0.880873 O\n0.373042 0.373042 0.373042 O\n0.369127 0.876958 0.876958 O\n0.373042 0.880873 0.373042 O\n0.876958 0.876958 0.369127 O\n0.876958 0.876958 0.876958 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-O",
"density": 5.164855065139388,
"density_atomic": 0.09984099267967936,
"volume": 140.22296477876887,
"volume_molar": 6.0317316548733455,
"formula_full": "Al2 Cu4 O8",
"formula_reduced": "Al(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -86.81709298999999,
"energy_per_atom": -6.201220927857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.32109299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0008284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.825000Z",
"spacegroup": 227
},
{
"id": "mp-757736",
"created_at": "2022-09-04T14:45:56.354944Z",
"structure_string": "Li7 Ni9 O18\n1.0\n-5.831926 0.000000 0.000000\n1.566649 6.231231 0.000000\n-0.077943 -1.963401 -8.412749\nLi Ni O\n7 9 18\ndirect\n0.656088 0.659921 0.100142 Li\n0.000000 0.000000 0.000000 Li\n0.343912 0.340079 0.899858 Li\n0.994967 0.995004 0.671364 Li\n0.338457 0.345331 0.554221 Li\n0.661543 0.654669 0.445779 Li\n0.005033 0.004996 0.328636 Li\n0.830369 0.332265 0.222675 Ni\n0.160851 0.666225 0.111750 Ni\n0.500000 0.000000 0.000000 Ni\n0.839149 0.333775 0.888250 Ni\n0.169631 0.667735 0.777325 Ni\n0.835622 0.332916 0.559540 Ni\n0.512083 0.997258 0.667526 Ni\n0.164378 0.667084 0.440460 Ni\n0.487917 0.002742 0.332474 Ni\n0.941291 0.664258 0.279360 O\n0.386148 0.685219 0.277784 O\n0.708168 0.999268 0.169511 O\n0.608579 0.321960 0.037950 O\n0.233693 0.972037 0.157782 O\n0.067240 0.350993 0.044296 O\n0.391421 0.678040 0.962050 O\n0.932760 0.649007 0.955704 O\n0.766307 0.027963 0.842218 O\n0.291832 0.000732 0.830489 O\n0.058709 0.335742 0.720640 O\n0.613852 0.314781 0.722216 O\n0.397654 0.681539 0.592655 O\n0.933674 0.647304 0.593184 O\n0.744045 0.019546 0.510625 O\n0.255955 0.980454 0.489375 O\n0.602346 0.318461 0.407345 O\n0.066326 0.352696 0.406816 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.697312216137925,
"density_atomic": 0.11121289070088342,
"volume": 305.7199555350639,
"volume_molar": 5.4149664863914575,
"formula_full": "Li7 Ni9 O18",
"formula_reduced": "Li7(NiO2)9",
"formula_anonymous": "A7B9C18",
"energy": -200.9199814,
"energy_per_atom": -5.909411217647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.68498140000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9997749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.451000Z",
"spacegroup": 2
},
{
"id": "mp-753249",
"created_at": "2022-09-04T14:45:56.358038Z",
"structure_string": "Li4 V4 P4 O20\n1.0\n-0.001766 5.987640 -0.000022\n-7.378623 -2.991669 0.232435\n-1.787179 0.000464 10.138061\nLi V P O\n4 4 4 20\ndirect\n0.868894 0.737936 0.028725 Li\n0.868924 0.737937 0.528757 Li\n0.131091 0.262093 0.471289 Li\n0.131139 0.262056 0.971273 Li\n0.226785 0.999919 0.749956 V\n0.773100 0.000065 0.750033 V\n0.227032 0.000057 0.249931 V\n0.773106 0.999912 0.249991 V\n0.357556 0.714837 0.358835 P\n0.357490 0.714820 0.858776 P\n0.642507 0.285142 0.141227 P\n0.642409 0.285217 0.641227 P\n0.953324 0.906377 0.159100 O\n0.953167 0.906458 0.659068 O\n0.046809 0.093580 0.340900 O\n0.046704 0.093495 0.840843 O\n0.417665 0.835005 0.209897 O\n0.417633 0.835099 0.709873 O\n0.582435 0.164976 0.290114 O\n0.582232 0.164918 0.790138 O\n0.255681 0.510739 0.380157 O\n0.255676 0.510808 0.880143 O\n0.744393 0.489248 0.119842 O\n0.744239 0.489227 0.619897 O\n0.185284 0.803789 0.408703 O\n0.185184 0.803833 0.908653 O\n0.618596 0.803883 0.408762 O\n0.618495 0.803876 0.908769 O\n0.381526 0.196104 0.091242 O\n0.381407 0.196206 0.591215 O\n0.814831 0.196193 0.091324 O\n0.814682 0.196195 0.591336 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5176695555448854,
"density_atomic": 0.07183401860911645,
"volume": 445.4713883421647,
"volume_molar": 8.383410641091059,
"formula_full": "Li4 V4 P4 O20",
"formula_reduced": "LiVPO5",
"formula_anonymous": "ABCD5",
"energy": -247.23150354,
"energy_per_atom": -7.725984485625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.69150354,
"band_gap": 1.668,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.653000Z",
"spacegroup": 12
},
{
"id": "mp-1175294",
"created_at": "2022-09-04T14:45:56.279158Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n1.438212 7.845942 0.000000\n-1.438212 7.845942 0.000000\n0.000000 1.405953 9.662102\nLi Mn Co O\n7 4 1 12\ndirect\n0.585235 0.585235 0.755599 Li\n0.748083 0.748083 0.243741 Li\n0.915720 0.915720 0.749758 Li\n0.247159 0.247159 0.753514 Li\n0.416794 0.416794 0.252458 Li\n0.087389 0.087389 0.244081 Li\n0.666749 0.666749 0.999911 Li\n0.004411 0.004411 0.997320 Mn\n0.329086 0.329086 0.002810 Mn\n0.168503 0.168503 0.498880 Mn\n0.497965 0.497965 0.499893 Mn\n0.833448 0.833448 0.501167 Co\n0.454813 0.454813 0.893164 O\n0.633143 0.633143 0.380369 O\n0.797967 0.797968 0.886693 O\n0.108730 0.108730 0.887109 O\n0.300418 0.300418 0.387105 O\n0.963445 0.963445 0.381973 O\n0.702637 0.702637 0.617977 O\n0.878293 0.878293 0.106981 O\n0.033214 0.033214 0.616547 O\n0.366395 0.366395 0.616215 O\n0.535579 0.535579 0.113196 O\n0.224834 0.224834 0.113538 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9542914864268766,
"density_atomic": 0.1100630710876152,
"volume": 218.05679019164302,
"volume_molar": 5.471536184199424,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.47024887,
"energy_per_atom": -6.894593702916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.91624887,
"band_gap": 0.7479,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.000576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.650000Z",
"spacegroup": 8
}
]
}