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=is_stable&page=12104",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12102",
"results": [
{
"id": "mp-1104026",
"created_at": "2022-09-04T14:40:42.105027Z",
"structure_string": "Be1 B12 C2\n1.0\n2.800966 1.617138 4.125012\n-2.800966 1.617138 4.125012\n0.000000 -3.234277 4.125012\nBe B C\n1 12 2\ndirect\n0.500000 0.500000 0.500000 Be\n0.679493 0.196711 0.196711 B\n0.196711 0.196711 0.679493 B\n0.196711 0.679493 0.196711 B\n0.320507 0.803289 0.803289 B\n0.803289 0.803289 0.320507 B\n0.803289 0.320507 0.803289 B\n0.332687 0.002656 0.002656 B\n0.002656 0.002656 0.332687 B\n0.002656 0.332687 0.002656 B\n0.667313 0.997344 0.997344 B\n0.997344 0.997344 0.667313 B\n0.997344 0.667313 0.997344 B\n0.634827 0.634827 0.634827 C\n0.365173 0.365173 0.365173 C\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Be",
"B",
"C"
],
"chemical_system": "B-Be-C",
"density": 2.4109055526589396,
"density_atomic": 0.13380113065483756,
"volume": 112.1066759794057,
"volume_molar": 4.500814552557946,
"formula_full": "Be1 B12 C2",
"formula_reduced": "Be(B6C)2",
"formula_anonymous": "AB2C12",
"energy": -102.88473125,
"energy_per_atom": -6.858982083333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.88473125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033503,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.858000Z",
"spacegroup": 166
},
{
"id": "mp-1182901",
"created_at": "2022-09-04T14:40:42.106343Z",
"structure_string": "Al12 B10 O36\n1.0\n4.626519 -8.013366 0.000000\n4.626519 8.013366 0.000000\n0.000000 0.000000 8.640654\nAl B O\n12 10 36\ndirect\n0.656237 0.639881 0.455021 Al\n0.983644 0.343763 0.455021 Al\n0.360119 0.016356 0.455021 Al\n0.343763 0.360119 0.955021 Al\n0.016356 0.656237 0.955021 Al\n0.639881 0.983644 0.955021 Al\n0.343763 0.360119 0.544979 Al\n0.016356 0.656237 0.544979 Al\n0.639881 0.983644 0.544979 Al\n0.656237 0.639881 0.044979 Al\n0.983644 0.343763 0.044979 Al\n0.360119 0.016356 0.044979 Al\n0.154412 0.873383 0.750000 B\n0.718971 0.845588 0.750000 B\n0.126617 0.281029 0.750000 B\n0.845588 0.126617 0.250000 B\n0.281029 0.154412 0.250000 B\n0.873383 0.718971 0.250000 B\n0.333333 0.666667 0.455676 B\n0.666667 0.333333 0.955676 B\n0.666667 0.333333 0.544324 B\n0.333333 0.666667 0.044324 B\n0.680257 0.661174 0.250000 O\n0.980917 0.319743 0.250000 O\n0.338826 0.019083 0.250000 O\n0.319743 0.338826 0.750000 O\n0.019083 0.680257 0.750000 O\n0.661174 0.980917 0.750000 O\n0.870982 0.670446 0.420048 O\n0.799464 0.129018 0.420048 O\n0.329554 0.200536 0.420048 O\n0.129018 0.329554 0.920048 O\n0.200536 0.870982 0.920048 O\n0.670446 0.799464 0.920048 O\n0.129018 0.329554 0.579952 O\n0.200536 0.870982 0.579952 O\n0.670446 0.799464 0.579952 O\n0.870982 0.670446 0.079952 O\n0.799464 0.129018 0.079952 O\n0.329554 0.200536 0.079952 O\n0.591020 0.433427 0.544916 O\n0.842407 0.408980 0.544916 O\n0.566573 0.157593 0.544916 O\n0.408980 0.566573 0.044916 O\n0.157593 0.591020 0.044916 O\n0.433427 0.842407 0.044916 O\n0.408980 0.566573 0.455084 O\n0.157593 0.591020 0.455084 O\n0.433427 0.842407 0.455084 O\n0.591020 0.433427 0.955084 O\n0.842407 0.408980 0.955084 O\n0.566573 0.157593 0.955084 O\n0.175818 0.030103 0.750000 O\n0.854285 0.824182 0.750000 O\n0.969897 0.145715 0.750000 O\n0.824182 0.969897 0.250000 O\n0.145715 0.175818 0.250000 O\n0.030103 0.854285 0.250000 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Al",
"B",
"O"
],
"chemical_system": "Al-B-O",
"density": 2.6121993944809656,
"density_atomic": 0.09052781826063631,
"volume": 640.6870408940342,
"volume_molar": 6.652254385123708,
"formula_full": "Al12 B10 O36",
"formula_reduced": "Al6B5O18",
"formula_anonymous": "A5B6C18",
"energy": -445.95646534,
"energy_per_atom": -7.688904574827586,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -421.22446534,
"band_gap": 0.0679,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.000198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.196000Z",
"spacegroup": 176
},
{
"id": "mp-1277730",
"created_at": "2022-09-04T14:40:42.171894Z",
"structure_string": "Li4 V6 Cr2 O16\n1.0\n-3.031239 5.251694 -0.000049\n-2.815523 -1.626658 9.596809\n2.926614 5.191281 0.091114\nLi V Cr O\n4 6 2 16\ndirect\n0.311913 0.559629 0.370858 Li\n0.819049 0.059570 0.368422 Li\n0.187909 0.940373 0.629292 Li\n0.680935 0.440478 0.631578 Li\n0.249970 0.750126 0.999947 V\n0.750144 0.250034 0.999764 V\n0.749796 0.750036 0.000327 V\n0.250175 0.250021 0.999728 V\n0.003809 0.500356 0.002830 V\n0.496261 0.999562 0.997179 V\n0.749752 0.749951 0.500077 Cr\n0.250254 0.249935 0.499728 Cr\n0.094980 0.625242 0.787730 O\n0.618867 0.125401 0.785107 O\n0.404856 0.874775 0.212376 O\n0.881155 0.374597 0.214875 O\n0.884757 0.855326 0.223332 O\n0.391129 0.355637 0.222979 O\n0.099843 0.625619 0.239836 O\n0.610403 0.134569 0.233727 O\n0.654142 0.634657 0.235808 O\n0.163167 0.124870 0.238482 O\n0.845630 0.865316 0.764514 O\n0.336932 0.375150 0.761511 O\n0.400012 0.874436 0.760404 O\n0.889949 0.365304 0.765996 O\n0.615044 0.644762 0.776806 O\n0.109166 0.144270 0.776785 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.834042519457269,
"density_atomic": 0.093236245617844,
"volume": 300.3123926157021,
"volume_molar": 6.459012501086224,
"formula_full": "Li4 V6 Cr2 O16",
"formula_reduced": "Li2V3CrO8",
"formula_anonymous": "AB2C3D8",
"energy": -230.15711553,
"energy_per_atom": -8.219896983214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.96711553,
"band_gap": 1.1214,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.002657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.215000Z",
"spacegroup": 15
},
{
"id": "mp-1181334",
"created_at": "2022-09-04T14:40:42.172737Z",
"structure_string": "Fe4 O13\n1.0\n-3.173934 3.840133 4.001556\n3.173934 -3.840133 4.001556\n3.173934 3.840133 -4.001556\nFe O\n4 13\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.697099 0.392058 0.089157 O\n0.697099 0.607942 0.305041 O\n0.302901 0.392058 0.694959 O\n0.302901 0.607942 0.910843 O\n0.984446 0.162873 0.821574 O\n0.658701 0.837127 0.821574 O\n0.015554 0.837127 0.178426 O\n0.341299 0.162873 0.178426 O\n0.500000 0.000000 0.500000 O\n0.207273 0.599574 0.392301 O\n0.792727 0.400426 0.607699 O\n0.792727 0.185028 0.392301 O\n0.207273 0.814972 0.607699 O\n",
"nsites": 17,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 3.6717085663280367,
"density_atomic": 0.0871396624548431,
"volume": 195.0891192493386,
"volume_molar": 6.910906687434957,
"formula_full": "Fe4 O13",
"formula_reduced": "Fe4O13",
"formula_anonymous": "A4B13",
"energy": -103.80680975,
"energy_per_atom": -6.1062829264705885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.68980975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.000113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.660000Z",
"spacegroup": 71
},
{
"id": "mp-1272250",
"created_at": "2022-09-04T14:40:42.192505Z",
"structure_string": "Fe4 H8 O8\n1.0\n-1.660895 2.876318 -0.001223\n-3.259866 0.036248 4.672083\n8.313599 2.881883 4.778693\nFe H O\n4 8 8\ndirect\n0.426723 0.499263 0.499784 Fe\n0.177848 0.250780 0.750320 Fe\n0.925894 0.000354 0.999966 Fe\n0.678905 0.749607 0.250011 Fe\n0.374288 0.342104 0.231525 H\n0.124827 0.091252 0.482062 H\n0.873752 0.842800 0.731688 H\n0.624396 0.592061 0.981483 H\n0.984670 0.157959 0.268406 H\n0.734987 0.907111 0.518269 H\n0.483906 0.658666 0.768098 H\n0.234617 0.408009 0.018464 H\n0.319279 0.499381 0.281326 O\n0.068457 0.248934 0.531416 O\n0.818112 0.000078 0.781471 O\n0.568153 0.749375 0.031237 O\n0.037191 0.000664 0.218630 O\n0.786594 0.749842 0.468475 O\n0.536186 0.501048 0.718681 O\n0.285950 0.250712 0.968688 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 3.3416019497641054,
"density_atomic": 0.11197234016593524,
"volume": 178.6155399660433,
"volume_molar": 5.378239617994591,
"formula_full": "Fe4 H8 O8",
"formula_reduced": "Fe(HO)2",
"formula_anonymous": "AB2C2",
"energy": -127.82792245,
"energy_per_atom": -6.3913961225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.30792245,
"band_gap": 2.3104,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.352000Z",
"spacegroup": 12
},
{
"id": "mp-27922",
"created_at": "2022-09-04T14:40:42.299050Z",
"structure_string": "Ge3 I6\n1.0\n2.153692 -3.730304 0.000000\n2.153692 3.730304 0.000000\n0.000000 0.000000 24.611981\nGe I\n3 6\ndirect\n0.000000 0.000000 0.000000 Ge\n0.333333 0.666667 0.331437 Ge\n0.666667 0.333333 0.668563 Ge\n0.000000 0.000000 0.260761 I\n0.000000 0.000000 0.739239 I\n0.333333 0.666667 0.070648 I\n0.666667 0.333333 0.929352 I\n0.333333 0.666667 0.597882 I\n0.666667 0.333333 0.402118 I\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Ge",
"I"
],
"chemical_system": "Ge-I",
"density": 4.112266268035376,
"density_atomic": 0.022758211116201254,
"volume": 395.46166234449885,
"volume_molar": 26.461397731357376,
"formula_full": "Ge3 I6",
"formula_reduced": "GeI2",
"formula_anonymous": "AB2",
"energy": -28.35716522,
"energy_per_atom": -3.1507961355555554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.08316522,
"band_gap": 2.0217,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.570000Z",
"spacegroup": 164
},
{
"id": "mp-1681",
"created_at": "2022-09-04T14:40:42.305400Z",
"structure_string": "La3 Sn1\n1.0\n5.043232 0.000000 0.000000\n0.000000 5.043232 0.000000\n0.000000 0.000000 5.043232\nLa Sn\n3 1\ndirect\n0.500000 0.500000 0.000000 La\n0.500000 0.000000 0.500000 La\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"La",
"Sn"
],
"chemical_system": "La-Sn",
"density": 6.931417285864698,
"density_atomic": 0.03118409536518716,
"volume": 128.27051588821976,
"volume_molar": 19.311577550916894,
"formula_full": "La3 Sn1",
"formula_reduced": "La3Sn",
"formula_anonymous": "AB3",
"energy": -20.72829082,
"energy_per_atom": -5.182072705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.72829082,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5107327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.170000Z",
"spacegroup": 221
},
{
"id": "mp-753053",
"created_at": "2022-09-04T14:40:42.043317Z",
"structure_string": "Li4 V2 F8\n1.0\n-3.002234 3.139908 4.271324\n3.002234 -3.139908 4.271324\n3.002234 3.139908 -4.271324\nLi V F\n4 2 8\ndirect\n0.884211 0.134211 0.750000 Li\n0.500000 0.000000 0.000000 Li\n0.115789 0.865789 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.253297 0.265551 0.512254 F\n0.263630 0.745491 0.518139 F\n0.727352 0.745491 0.981861 F\n0.253297 0.741043 0.987746 F\n0.746703 0.258957 0.012254 F\n0.272648 0.254509 0.018139 F\n0.736370 0.254509 0.481861 F\n0.746703 0.734449 0.487746 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.903692074378808,
"density_atomic": 0.08692487324703875,
"volume": 161.05861851776626,
"volume_molar": 6.927983366608079,
"formula_full": "Li4 V2 F8",
"formula_reduced": "Li2VF4",
"formula_anonymous": "AB2C4",
"energy": -84.1069997,
"energy_per_atom": -6.007642835714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.0109997,
"band_gap": 2.7462,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.190000Z",
"spacegroup": 74
},
{
"id": "mp-1096535",
"created_at": "2022-09-04T14:40:42.051270Z",
"structure_string": "Tl2 Hg1 Bi1\n1.0\n-5.793842 6.365098 8.988672\n5.793842 -6.365098 8.988672\n5.793842 6.365098 -8.988672\nTl Hg Bi\n2 1 1\ndirect\n0.000000 0.256862 0.256862 Tl\n0.000000 0.743138 0.743138 Tl\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"Hg",
"Bi"
],
"chemical_system": "Bi-Hg-Tl",
"density": 1.024835163734308,
"density_atomic": 0.0030167041763666845,
"volume": 1325.950363756779,
"volume_molar": 199.62649328291315,
"formula_full": "Tl2 Hg1 Bi1",
"formula_reduced": "Tl2HgBi",
"formula_anonymous": "ABC2",
"energy": -6.14235483,
"energy_per_atom": -1.5355887075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.14235483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.461000Z",
"spacegroup": 71
},
{
"id": "mp-26586",
"created_at": "2022-09-04T14:40:42.053138Z",
"structure_string": "Li6 Sb4 P10 O36\n1.0\n6.578942 0.000000 0.000000\n-0.194440 9.786174 0.000000\n-0.558930 -1.121541 10.967489\nLi Sb P O\n6 4 10 36\ndirect\n0.097271 0.183227 0.690059 Li\n0.348494 0.360064 0.837110 Li\n0.649663 0.634308 0.166437 Li\n0.884822 0.820815 0.336010 Li\n0.191313 0.882144 0.642409 Li\n0.979902 0.981015 0.123239 Li\n0.673881 0.230434 0.044115 Sb\n0.231739 0.348608 0.390291 Sb\n0.769319 0.652512 0.611298 Sb\n0.315625 0.763813 0.956441 Sb\n0.479926 0.045821 0.795846 P\n0.225023 0.015870 0.387091 P\n0.171770 0.280577 0.095353 P\n0.845817 0.431866 0.815713 P\n0.725095 0.425112 0.363000 P\n0.278698 0.572764 0.640988 P\n0.149891 0.571649 0.189644 P\n0.821542 0.723233 0.909993 P\n0.783904 0.984708 0.598711 P\n0.526220 0.948865 0.199299 P\n0.970929 0.005489 0.684964 O\n0.647218 0.081326 0.900119 O\n0.428604 0.031447 0.311561 O\n0.752605 0.075804 0.501081 O\n0.675932 0.050420 0.148644 O\n0.367059 0.168168 0.758760 O\n0.218752 0.169127 0.455689 O\n0.003861 0.173302 0.054676 O\n0.269175 0.255058 0.222413 O\n0.023834 0.339916 0.803967 O\n0.667980 0.381217 0.883290 O\n0.339724 0.283867 0.006291 O\n0.917234 0.332264 0.369805 O\n0.542143 0.356789 0.423495 O\n0.210979 0.436629 0.558984 O\n0.768178 0.475258 0.686902 O\n0.063116 0.425809 0.112955 O\n0.667082 0.455267 0.235195 O\n0.332514 0.541563 0.768693 O\n0.930478 0.577308 0.892884 O\n0.234313 0.528491 0.316890 O\n0.790029 0.564674 0.443994 O\n0.459133 0.647926 0.584158 O\n0.639111 0.711661 0.988431 O\n0.092505 0.673876 0.633630 O\n0.325288 0.620274 0.118108 O\n0.972534 0.663900 0.203592 O\n0.750568 0.754413 0.779062 O\n0.980916 0.826555 0.970395 O\n0.781515 0.825885 0.534647 O\n0.629340 0.824696 0.239806 O\n0.341555 0.925013 0.827141 O\n0.254101 0.920248 0.483204 O\n0.587551 0.975704 0.680625 O\n0.345857 0.915796 0.099735 O\n0.050557 0.979830 0.294530 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.3261801457125015,
"density_atomic": 0.0793070560024462,
"volume": 706.1162376052984,
"volume_molar": 7.593448885322701,
"formula_full": "Li6 Sb4 P10 O36",
"formula_reduced": "Li3Sb2P5O18",
"formula_anonymous": "A2B3C5D18",
"energy": -399.40688312,
"energy_per_atom": -7.132265769999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.67488312,
"band_gap": 1.8145,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019828,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.729000Z",
"spacegroup": 1
},
{
"id": "mp-1025341",
"created_at": "2022-09-04T14:40:42.056335Z",
"structure_string": "Si2 Ni1 Se4\n1.0\n1.739643 6.663831 0.000000\n-1.739643 6.663831 0.000000\n0.000000 2.359287 6.003605\nSi Ni Se\n2 1 4\ndirect\n0.739866 0.739866 0.279643 Si\n0.260134 0.260134 0.720357 Si\n0.000000 0.000000 0.000000 Ni\n0.871868 0.871868 0.474139 Se\n0.128132 0.128132 0.525861 Se\n0.623017 0.623017 0.011767 Se\n0.376983 0.376983 0.988233 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Si",
"Ni",
"Se"
],
"chemical_system": "Ni-Se-Si",
"density": 5.1380957267720575,
"density_atomic": 0.05028886401199568,
"volume": 139.19582670092234,
"volume_molar": 11.975098022821724,
"formula_full": "Si2 Ni1 Se4",
"formula_reduced": "Si2NiSe4",
"formula_anonymous": "AB2C4",
"energy": -33.53420833,
"energy_per_atom": -4.790601189999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.646208330000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.584000Z",
"spacegroup": 12
},
{
"id": "mp-556925",
"created_at": "2022-09-04T14:40:42.057167Z",
"structure_string": "Ti4 Mn4 O12\n1.0\n5.205898 -0.000003 0.000000\n-0.000003 5.398427 0.000000\n0.000000 0.000000 7.561347\nTi Mn O\n4 4 12\ndirect\n0.500000 0.000001 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000001 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.512355 0.552373 0.249999 Mn\n0.487647 0.447618 0.750002 Mn\n0.012377 0.947599 0.750000 Mn\n0.987622 0.052403 0.250000 Mn\n0.888295 0.543585 0.750000 O\n0.611715 0.043576 0.750000 O\n0.111705 0.456416 0.250000 O\n0.388285 0.956425 0.250000 O\n0.809544 0.805407 0.058648 O\n0.309535 0.694604 0.941351 O\n0.190456 0.194594 0.941351 O\n0.809544 0.805407 0.441351 O\n0.190456 0.194594 0.558648 O\n0.690465 0.305397 0.058648 O\n0.690465 0.305397 0.441351 O\n0.309535 0.694604 0.558648 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 4.713654201746586,
"density_atomic": 0.09411697044945244,
"volume": 212.50152766807804,
"volume_molar": 6.398570556661003,
"formula_full": "Ti4 Mn4 O12",
"formula_reduced": "TiMnO3",
"formula_anonymous": "ABC3",
"energy": -185.49784638,
"energy_per_atom": -9.274892319,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.58184638,
"band_gap": 1.5326,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.068000Z",
"spacegroup": 62
}
]
}