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=created_at&page=36",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=34",
"results": [
{
"id": "mp-1036569",
"created_at": "2022-09-04T14:39:06.263791Z",
"structure_string": "Mg14 Al1 Si1 O16\n1.0\n8.643290 0.000000 0.000000\n0.000000 8.643290 0.000000\n0.000000 0.000000 4.300287\nMg Al Si O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.249839 0.000000 0.500000 Mg\n0.750161 0.000000 0.500000 Mg\n0.247372 0.500000 0.500000 Mg\n0.752628 0.500000 0.500000 Mg\n0.000000 0.249839 0.500000 Mg\n0.500000 0.247372 0.500000 Mg\n0.000000 0.750161 0.500000 Mg\n0.500000 0.752628 0.500000 Mg\n0.250268 0.250268 0.000000 Mg\n0.749732 0.250268 0.000000 Mg\n0.250268 0.749732 0.000000 Mg\n0.749732 0.749732 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Si\n0.000000 0.228659 0.000000 O\n0.500000 0.233830 0.000000 O\n0.000000 0.771341 0.000000 O\n0.500000 0.766170 0.000000 O\n0.250919 0.250919 0.500000 O\n0.749081 0.250919 0.500000 O\n0.250919 0.749081 0.500000 O\n0.749081 0.749081 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.228659 0.000000 0.000000 O\n0.771341 0.000000 0.000000 O\n0.233830 0.500000 0.000000 O\n0.766170 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Mg-O-Si",
"density": 3.366610402138357,
"density_atomic": 0.09960803383977673,
"volume": 321.25922745823095,
"volume_molar": 6.045838400632262,
"formula_full": "Mg14 Al1 Si1 O16",
"formula_reduced": "Mg14AlSiO16",
"formula_anonymous": "ABC14D16",
"energy": -200.50714773,
"energy_per_atom": -6.2658483665625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.51514773,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.979000Z",
"spacegroup": 123
},
{
"id": "mp-28313",
"created_at": "2022-09-04T14:39:06.270575Z",
"structure_string": "Nd4 Cl8\n1.0\n3.601588 0.000000 0.000000\n0.000000 8.762357 0.000000\n0.000000 0.000000 10.089425\nNd Cl\n4 8\ndirect\n0.250000 0.127637 0.178906 Nd\n0.750000 0.872363 0.821094 Nd\n0.250000 0.372363 0.678906 Nd\n0.750000 0.627637 0.321094 Nd\n0.250000 0.450110 0.161677 Cl\n0.750000 0.549890 0.838323 Cl\n0.250000 0.049890 0.661677 Cl\n0.750000 0.950110 0.338323 Cl\n0.250000 0.832982 0.046953 Cl\n0.750000 0.167018 0.953047 Cl\n0.250000 0.667018 0.546953 Cl\n0.750000 0.332982 0.453047 Cl\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Nd",
"Cl"
],
"chemical_system": "Cl-Nd",
"density": 4.488125698282933,
"density_atomic": 0.0376877192160375,
"volume": 318.40610813332427,
"volume_molar": 15.97905335018883,
"formula_full": "Nd4 Cl8",
"formula_reduced": "NdCl2",
"formula_anonymous": "AB2",
"energy": -61.63608056,
"energy_per_atom": -5.136340046666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.72408056,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9366578,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.935000Z",
"spacegroup": 62
},
{
"id": "mp-1062643",
"created_at": "2022-09-04T14:39:06.271034Z",
"structure_string": "Co1 O2\n1.0\n0.000000 2.366963 9.059589\n1.388587 0.000000 9.059589\n1.388587 2.366963 0.000000\nCo O\n1 2\ndirect\n0.987885 0.012115 0.987885 Co\n0.744370 0.379855 0.620145 O\n0.620145 0.255630 0.744370 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 2.5354950158813003,
"density_atomic": 0.05037536420659958,
"volume": 59.552919313821576,
"volume_molar": 11.954535425891873,
"formula_full": "Co1 O2",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -18.68462858,
"energy_per_atom": -6.228209526666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.67262858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6573725,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.504000Z",
"spacegroup": 42
},
{
"id": "mp-1289263",
"created_at": "2022-09-04T14:39:06.279940Z",
"structure_string": "Fe4 Cu2 O8\n1.0\n2.989678 -3.017344 4.266551\n2.989224 3.016734 -4.266659\n2.989067 3.017267 4.266932\nFe Cu O\n4 2 8\ndirect\n0.749986 0.375011 0.874996 Fe\n0.250010 0.375011 0.374998 Fe\n0.750021 0.375016 0.374993 Fe\n0.249992 0.874991 0.374980 Fe\n0.999949 0.003450 0.996566 Cu\n0.500028 0.746695 0.753241 Cu\n0.771370 0.610566 0.618107 O\n0.231500 0.615886 0.615761 O\n0.768590 0.152947 0.615565 O\n0.268710 0.134254 0.134321 O\n0.728502 0.139391 0.132035 O\n0.228521 0.610449 0.160774 O\n0.271626 0.139550 0.589128 O\n0.731195 0.596783 0.134535 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-O",
"density": 5.160939067985094,
"density_atomic": 0.0909401149017153,
"volume": 153.9474632853794,
"volume_molar": 6.622094953924906,
"formula_full": "Fe4 Cu2 O8",
"formula_reduced": "Fe2CuO4",
"formula_anonymous": "AB2C4",
"energy": -101.33551769,
"energy_per_atom": -7.238251263571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.81551769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0002686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.245000Z",
"spacegroup": 74
},
{
"id": "mp-707172",
"created_at": "2022-09-04T14:39:06.282540Z",
"structure_string": "K6 P8 H10 O28\n1.0\n4.521760 8.729400 0.000000\n-4.521760 8.729400 0.000000\n0.000000 7.037380 8.601798\nK P H O\n6 8 10 28\ndirect\n0.438810 0.561190 0.750000 K\n0.561190 0.438810 0.250000 K\n0.208218 0.095375 0.615743 K\n0.904625 0.791782 0.884257 K\n0.791782 0.904625 0.384257 K\n0.095375 0.208218 0.115743 K\n0.873501 0.485025 0.807091 P\n0.514975 0.126499 0.692909 P\n0.126499 0.514975 0.192909 P\n0.485025 0.873501 0.307091 P\n0.729227 0.207501 0.983949 P\n0.792499 0.270773 0.516051 P\n0.270773 0.792499 0.016051 P\n0.207501 0.729227 0.483949 P\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.507007 0.149746 0.051723 H\n0.850254 0.492993 0.448277 H\n0.492993 0.850254 0.948277 H\n0.149746 0.507007 0.551723 H\n0.726755 0.776874 0.730813 H\n0.223126 0.273245 0.769187 H\n0.273245 0.223126 0.269187 H\n0.776874 0.726755 0.230813 H\n0.859111 0.492983 0.945010 O\n0.507017 0.140889 0.554990 O\n0.140889 0.507017 0.054990 O\n0.492983 0.859111 0.445010 O\n0.800723 0.676841 0.687734 O\n0.323159 0.199277 0.812266 O\n0.199277 0.323159 0.312266 O\n0.676841 0.800723 0.187734 O\n0.056217 0.381005 0.711970 O\n0.618995 0.943783 0.788030 O\n0.943783 0.618995 0.288030 O\n0.381005 0.056217 0.211970 O\n0.733850 0.403317 0.861086 O\n0.596683 0.266150 0.638914 O\n0.266150 0.596683 0.138914 O\n0.403317 0.733850 0.361086 O\n0.911029 0.067876 0.922726 O\n0.932124 0.088971 0.577274 O\n0.088971 0.932124 0.077274 O\n0.067876 0.911029 0.422726 O\n0.677023 0.186942 0.146768 O\n0.813058 0.322977 0.353232 O\n0.322977 0.813058 0.853232 O\n0.186942 0.677023 0.646768 O\n0.585581 0.215771 0.953162 O\n0.784229 0.414419 0.546838 O\n0.414419 0.784229 0.046838 O\n0.215771 0.585581 0.453162 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"K",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 2.2996948131716612,
"density_atomic": 0.07657591703372736,
"volume": 679.0646722140714,
"volume_molar": 7.864275079262305,
"formula_full": "K6 P8 H10 O28",
"formula_reduced": "K3P4H5O14",
"formula_anonymous": "A3B4C5D14",
"energy": -341.61934265,
"energy_per_atom": -6.569602743269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.38334265,
"band_gap": 5.4137,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015392,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.633000Z",
"spacegroup": 15
},
{
"id": "mp-1094087",
"created_at": "2022-09-04T14:39:06.285202Z",
"structure_string": "Sr10 Fe10 O29\n1.0\n3.906013 0.000000 0.000000\n0.000000 7.851838 0.000000\n0.000000 0.000000 19.695936\nSr Fe O\n10 10 29\ndirect\n0.000000 0.254295 0.702295 Sr\n0.000000 0.250688 0.900248 Sr\n0.000000 0.250688 0.099752 Sr\n0.000000 0.254295 0.297705 Sr\n0.000000 0.266657 0.500000 Sr\n0.000000 0.745705 0.702295 Sr\n0.000000 0.749312 0.900248 Sr\n0.000000 0.749312 0.099752 Sr\n0.000000 0.745705 0.297705 Sr\n0.000000 0.733343 0.500000 Sr\n0.500000 0.000000 0.606344 Fe\n0.500000 0.000000 0.801466 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.198534 Fe\n0.500000 0.000000 0.393656 Fe\n0.500000 0.500000 0.600172 Fe\n0.500000 0.500000 0.800350 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.199650 Fe\n0.500000 0.500000 0.399828 Fe\n0.500000 0.240069 0.593371 O\n0.500000 0.250564 0.798826 O\n0.500000 0.248660 0.000000 O\n0.500000 0.250564 0.201174 O\n0.500000 0.240069 0.406629 O\n0.500000 0.759931 0.593371 O\n0.500000 0.749436 0.798826 O\n0.500000 0.751340 0.000000 O\n0.500000 0.749436 0.201174 O\n0.500000 0.759931 0.406629 O\n0.500000 0.000000 0.701596 O\n0.500000 0.000000 0.898949 O\n0.500000 0.000000 0.101051 O\n0.500000 0.000000 0.298404 O\n0.500000 0.500000 0.698108 O\n0.500000 0.500000 0.900762 O\n0.500000 0.500000 0.099238 O\n0.500000 0.500000 0.301892 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.586903 O\n0.000000 0.000000 0.799124 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.200876 O\n0.000000 0.000000 0.413097 O\n0.000000 0.500000 0.600077 O\n0.000000 0.500000 0.798667 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.201333 O\n0.000000 0.500000 0.399923 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 5.219253506192597,
"density_atomic": 0.08111747818280303,
"volume": 604.0621712817009,
"volume_molar": 7.423974333162516,
"formula_full": "Sr10 Fe10 O29",
"formula_reduced": "Sr10Fe10O29",
"formula_anonymous": "A10B10C29",
"energy": -355.37529238,
"energy_per_atom": -7.2525569873469395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.89229238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.3611615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.967000Z",
"spacegroup": 47
},
{
"id": "mp-12062",
"created_at": "2022-09-04T14:39:06.286378Z",
"structure_string": "Ag1 B2\n1.0\n1.513402 -2.621289 0.000000\n1.513402 2.621289 0.000000\n0.000000 0.000000 4.063922\nAg B\n1 2\ndirect\n0.000000 0.000000 0.000000 Ag\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ag",
"B"
],
"chemical_system": "Ag-B",
"density": 6.668703845978472,
"density_atomic": 0.09304149640925903,
"volume": 32.243677453380414,
"volume_molar": 6.472532141476506,
"formula_full": "Ag1 B2",
"formula_reduced": "AgB2",
"formula_anonymous": "AB2",
"energy": -14.619873950000002,
"energy_per_atom": -4.873291316666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.619873950000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006201,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.030000Z",
"spacegroup": 191
},
{
"id": "mp-22759",
"created_at": "2022-09-04T14:39:06.286760Z",
"structure_string": "Co4 B4 W4\n1.0\n3.259722 0.000000 0.000000\n0.000000 5.745631 0.000000\n0.000000 0.000000 6.634388\nCo B W\n4 4 4\ndirect\n0.250000 0.142818 0.442063 Co\n0.250000 0.642818 0.057937 Co\n0.750000 0.857182 0.557937 Co\n0.750000 0.357182 0.942063 Co\n0.250000 0.269541 0.126047 B\n0.250000 0.769541 0.373953 B\n0.750000 0.730459 0.873953 B\n0.750000 0.230459 0.626047 B\n0.250000 0.027729 0.825203 W\n0.250000 0.527729 0.674797 W\n0.750000 0.972271 0.174797 W\n0.750000 0.472271 0.325203 W\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Co",
"B",
"W"
],
"chemical_system": "B-Co-W",
"density": 13.555392881469277,
"density_atomic": 0.09657441468407024,
"volume": 124.25651285856954,
"volume_molar": 6.235751756508797,
"formula_full": "Co4 B4 W4",
"formula_reduced": "CoBW",
"formula_anonymous": "ABC",
"energy": -112.17840453,
"energy_per_atom": -9.3482003775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.17840453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.478000Z",
"spacegroup": 62
},
{
"id": "mp-1211067",
"created_at": "2022-09-04T14:39:06.291229Z",
"structure_string": "Li2 Tm4 Br10\n1.0\n3.330217 9.171285 0.000000\n-3.330217 9.171285 0.000000\n0.000000 2.225775 7.672344\nLi Tm Br\n2 4 10\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.172711 0.725261 0.968646 Tm\n0.827289 0.274739 0.031354 Tm\n0.274739 0.827289 0.531354 Tm\n0.725261 0.172711 0.468646 Tm\n0.111198 0.888802 0.250000 Br\n0.888802 0.111198 0.750000 Br\n0.870831 0.742718 0.108488 Br\n0.129169 0.257282 0.891512 Br\n0.257282 0.129169 0.391512 Br\n0.742718 0.870831 0.608488 Br\n0.672299 0.510942 0.321060 Br\n0.327701 0.489058 0.678940 Br\n0.489058 0.327701 0.178940 Br\n0.510942 0.672299 0.821060 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Tm",
"Br"
],
"chemical_system": "Br-Li-Tm",
"density": 5.274526672101899,
"density_atomic": 0.034139660445235594,
"volume": 468.6631264439802,
"volume_molar": 17.639720727920793,
"formula_full": "Li2 Tm4 Br10",
"formula_reduced": "LiTm2Br5",
"formula_anonymous": "AB2C5",
"energy": -65.99169259,
"energy_per_atom": -4.124480786875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.65169259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.375000Z",
"spacegroup": 15
},
{
"id": "mp-541376",
"created_at": "2022-09-04T14:39:06.293935Z",
"structure_string": "Ba6 Co25 S27\n1.0\n9.986233 0.000000 0.000000\n0.000000 9.986233 0.000000\n0.000000 0.000000 9.986233\nBa Co S\n6 25 27\ndirect\n0.500000 0.500000 0.194312 Ba\n0.500000 0.805688 0.500000 Ba\n0.500000 0.194312 0.500000 Ba\n0.194312 0.500000 0.500000 Ba\n0.805688 0.500000 0.500000 Ba\n0.500000 0.500000 0.805688 Ba\n0.129049 0.369530 0.129049 Co\n0.129049 0.870951 0.369530 Co\n0.129049 0.129049 0.630470 Co\n0.129049 0.369530 0.870951 Co\n0.870951 0.369530 0.129049 Co\n0.630470 0.129049 0.129049 Co\n0.369530 0.870951 0.129049 Co\n0.129049 0.129049 0.369530 Co\n0.369530 0.129049 0.129049 Co\n0.630470 0.870951 0.129049 Co\n0.129049 0.870951 0.630470 Co\n0.630470 0.129049 0.870951 Co\n0.870951 0.870951 0.369530 Co\n0.870951 0.129049 0.630470 Co\n0.369530 0.870951 0.870951 Co\n0.129049 0.630470 0.870951 Co\n0.870951 0.369530 0.870951 Co\n0.870951 0.630470 0.129049 Co\n0.369530 0.129049 0.870951 Co\n0.630470 0.870951 0.870951 Co\n0.129049 0.630470 0.129049 Co\n0.870951 0.630470 0.870951 Co\n0.870951 0.129049 0.369530 Co\n0.870951 0.870951 0.630470 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 S\n0.000000 0.239031 0.000000 S\n0.000000 0.000000 0.239031 S\n0.000000 0.000000 0.760969 S\n0.760969 0.000000 0.000000 S\n0.239031 0.000000 0.000000 S\n0.000000 0.760969 0.000000 S\n0.261176 0.261176 0.261176 S\n0.261176 0.738824 0.261176 S\n0.261176 0.261176 0.738824 S\n0.738824 0.261176 0.261176 S\n0.738824 0.738824 0.261176 S\n0.261176 0.738824 0.738824 S\n0.738824 0.261176 0.738824 S\n0.738824 0.738824 0.738824 S\n0.000000 0.500000 0.244437 S\n0.000000 0.755563 0.500000 S\n0.000000 0.244437 0.500000 S\n0.244437 0.500000 0.000000 S\n0.755563 0.500000 0.000000 S\n0.500000 0.000000 0.244437 S\n0.244437 0.000000 0.500000 S\n0.500000 0.244437 0.000000 S\n0.500000 0.755563 0.000000 S\n0.755563 0.000000 0.500000 S\n0.000000 0.500000 0.755563 S\n0.500000 0.000000 0.755563 S\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Ba",
"Co",
"S"
],
"chemical_system": "Ba-Co-S",
"density": 5.274115555703348,
"density_atomic": 0.05824020688190976,
"volume": 995.8755832994066,
"volume_molar": 10.340177486338158,
"formula_full": "Ba6 Co25 S27",
"formula_reduced": "Ba6Co25S27",
"formula_anonymous": "A6B25C27",
"energy": -356.18051597000004,
"energy_per_atom": -6.141043378793104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.59951597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0649093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.665000Z",
"spacegroup": 221
},
{
"id": "mp-1245623",
"created_at": "2022-09-04T14:39:06.298117Z",
"structure_string": "Li2 Mn4 N6\n1.0\n5.464041 -0.012166 0.000000\n-2.743021 4.750514 0.000000\n0.000000 0.000000 4.951892\nLi Mn N\n2 4 6\ndirect\n0.000000 0.665564 0.461128 Li\n0.000000 0.334436 0.961128 Li\n0.338108 0.330702 0.489606 Mn\n0.661891 0.992594 0.489606 Mn\n0.661891 0.669298 0.989606 Mn\n0.338108 0.007406 0.989606 Mn\n0.380607 0.337417 0.855966 N\n0.619393 0.956809 0.855966 N\n0.619393 0.662583 0.355966 N\n0.380607 0.043191 0.355966 N\n0.000000 0.719278 0.919727 N\n0.000000 0.280722 0.419727 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Mn",
"N"
],
"chemical_system": "Li-Mn-N",
"density": 4.109266256488768,
"density_atomic": 0.09347903910455294,
"volume": 128.37102429538703,
"volume_molar": 6.4422364817683375,
"formula_full": "Li2 Mn4 N6",
"formula_reduced": "LiMn2N3",
"formula_anonymous": "AB2C3",
"energy": -96.37314636,
"energy_per_atom": -8.03109553,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.20714636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7135188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.614000Z",
"spacegroup": 36
},
{
"id": "mp-760221",
"created_at": "2022-09-04T14:39:06.298337Z",
"structure_string": "Li12 V8 O16 F8\n1.0\n5.962840 0.000000 0.000000\n2.968679 5.211711 0.000000\n2.936630 0.076562 14.891547\nLi V O F\n12 8 16 8\ndirect\n0.623457 0.141196 0.164562 Li\n0.053971 0.716159 0.165241 Li\n0.183117 0.330275 0.291215 Li\n0.843007 0.158914 0.664878 Li\n0.976978 0.471680 0.048052 Li\n0.583324 0.679020 0.174642 Li\n0.460877 0.997618 0.040952 Li\n0.707307 0.333108 0.296277 Li\n0.330421 0.152731 0.665013 Li\n0.483532 0.504309 0.026652 Li\n0.182249 0.857587 0.296088 Li\n0.831783 0.660671 0.668991 Li\n0.748894 0.501987 0.499516 V\n0.255603 0.995239 0.498864 V\n0.418441 0.335972 0.824374 V\n0.247663 0.499156 0.507930 V\n0.922688 0.829723 0.836188 V\n0.753721 0.998454 0.493759 V\n0.917354 0.329828 0.838779 V\n0.417975 0.835433 0.829718 V\n0.040924 0.324364 0.579859 O\n0.713238 0.163467 0.896732 O\n0.956553 0.172969 0.429493 O\n0.641171 0.492706 0.760781 O\n0.550313 0.832299 0.572600 O\n0.451467 0.668419 0.435974 O\n0.204656 0.671488 0.895714 O\n0.105444 0.014811 0.760836 O\n0.565655 0.325436 0.571770 O\n0.207701 0.176913 0.896813 O\n0.428499 0.169461 0.437208 O\n0.101932 0.504256 0.759693 O\n0.044950 0.847679 0.570843 O\n0.950659 0.646616 0.437210 O\n0.716738 0.667559 0.901473 O\n0.634628 0.991454 0.754387 O\n0.303801 0.334736 0.075391 F\n0.879285 0.509659 0.244634 F\n0.778489 0.819459 0.089621 F\n0.385792 0.003400 0.246859 F\n0.755739 0.349058 0.088317 F\n0.376870 0.509155 0.254648 F\n0.306937 0.804940 0.088960 F\n0.872866 0.003969 0.251823 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.2250737382803987,
"density_atomic": 0.0950778557293135,
"volume": 462.77863191685697,
"volume_molar": 6.333904686644412,
"formula_full": "Li12 V8 O16 F8",
"formula_reduced": "Li3V2(O2F)2",
"formula_anonymous": "A2B2C3D4",
"energy": -307.12044248,
"energy_per_atom": -6.9800100563636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.83244248,
"band_gap": 0.6829999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.388000Z",
"spacegroup": 1
}
]
}