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=57",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=55",
"results": [
{
"id": "mp-568816",
"created_at": "2022-09-04T14:48:29.409731Z",
"structure_string": "K2 Fe1 Cu1 C6 N6\n1.0\n6.963391 0.000000 0.000000\n-0.101828 7.025962 0.000000\n-3.326770 -3.510517 5.474672\nK Fe Cu C N\n2 1 1 6 6\ndirect\n0.228756 0.722282 0.468861 K\n0.771244 0.277718 0.531139 K\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Cu\n0.717841 0.726483 0.071533 C\n0.282159 0.273517 0.928467 C\n0.373194 0.378606 0.662546 C\n0.688891 0.313238 0.994326 C\n0.626806 0.621394 0.337454 C\n0.311109 0.686762 0.005674 C\n0.703130 0.692164 0.546579 N\n0.144380 0.128922 0.880067 N\n0.191969 0.804020 0.007459 N\n0.808031 0.195980 0.992541 N\n0.855620 0.871078 0.119933 N\n0.296870 0.307836 0.453421 N\n",
"nsites": 16,
"nelements": 5,
"elements": [
"K",
"Fe",
"Cu",
"C",
"N"
],
"chemical_system": "C-Cu-Fe-K-N",
"density": 2.1927526833079396,
"density_atomic": 0.059735884624188294,
"volume": 267.8457028076097,
"volume_molar": 10.081278276678457,
"formula_full": "K2 Fe1 Cu1 C6 N6",
"formula_reduced": "K2FeCu(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -122.12298437,
"energy_per_atom": -7.632686523125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.95698437,
"band_gap": 0.6179,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9953422,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:45.527000Z",
"spacegroup": 2
},
{
"id": "mp-27618",
"created_at": "2022-09-04T14:48:29.406632Z",
"structure_string": "Na32 Ga8 O28\n1.0\n11.102867 0.000000 0.000000\n0.000000 8.736759 0.000000\n0.000000 3.073175 9.678465\nNa Ga O\n32 8 28\ndirect\n0.731665 0.498729 0.628025 Na\n0.996024 0.658436 0.018731 Na\n0.496024 0.341564 0.481269 Na\n0.003976 0.341564 0.981269 Na\n0.503976 0.658436 0.518731 Na\n0.524671 0.119987 0.075671 Na\n0.024671 0.880013 0.424329 Na\n0.475329 0.880013 0.924329 Na\n0.760370 0.892594 0.032916 Na\n0.260370 0.107406 0.467084 Na\n0.239630 0.107406 0.967084 Na\n0.739630 0.892594 0.532916 Na\n0.554686 0.744871 0.212134 Na\n0.054686 0.255129 0.287866 Na\n0.445314 0.255129 0.787866 Na\n0.945314 0.744871 0.712134 Na\n0.039217 0.915359 0.142977 Na\n0.539217 0.084641 0.357023 Na\n0.960783 0.084641 0.857023 Na\n0.460783 0.915359 0.642977 Na\n0.529569 0.431203 0.143761 Na\n0.029569 0.568797 0.356239 Na\n0.470431 0.568797 0.856239 Na\n0.970431 0.431203 0.643761 Na\n0.249924 0.714314 0.069932 Na\n0.749924 0.285686 0.430068 Na\n0.750076 0.285686 0.930068 Na\n0.250076 0.714314 0.569932 Na\n0.768335 0.498729 0.128025 Na\n0.268335 0.501271 0.371975 Na\n0.231665 0.501271 0.871975 Na\n0.975329 0.119987 0.575671 Na\n0.714472 0.690696 0.846539 Ga\n0.214472 0.309304 0.653461 Ga\n0.285528 0.309304 0.153461 Ga\n0.785528 0.690696 0.346539 Ga\n0.701479 0.093076 0.726119 Ga\n0.201479 0.906924 0.773881 Ga\n0.298521 0.906924 0.273881 Ga\n0.798521 0.093076 0.226119 Ga\n0.382492 0.325664 0.299303 O\n0.110492 0.895976 0.622431 O\n0.610492 0.104024 0.877569 O\n0.889508 0.104024 0.377569 O\n0.389508 0.895976 0.122431 O\n0.116361 0.328503 0.496925 O\n0.616361 0.671497 0.003075 O\n0.609586 0.106565 0.568051 O\n0.204986 0.104105 0.217045 O\n0.704986 0.895895 0.282955 O\n0.795014 0.895895 0.782955 O\n0.295014 0.104105 0.717045 O\n0.152850 0.455068 0.107164 O\n0.652850 0.544932 0.392836 O\n0.847150 0.544932 0.892836 O\n0.347150 0.455068 0.607164 O\n0.882492 0.674336 0.200697 O\n0.383639 0.328503 0.996925 O\n0.117508 0.325664 0.799303 O\n0.617508 0.674336 0.700697 O\n0.675719 0.247125 0.184255 O\n0.175719 0.752875 0.315745 O\n0.324281 0.752875 0.815745 O\n0.824281 0.247125 0.684255 O\n0.890414 0.106565 0.068051 O\n0.390414 0.893435 0.431949 O\n0.109586 0.893435 0.931949 O\n0.883639 0.671497 0.503075 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Na",
"Ga",
"O"
],
"chemical_system": "Ga-Na-O",
"density": 3.080105485468061,
"density_atomic": 0.07242974151693923,
"volume": 938.8408487430092,
"volume_molar": 8.314458444659223,
"formula_full": "Na32 Ga8 O28",
"formula_reduced": "Na8Ga2O7",
"formula_anonymous": "A2B7C8",
"energy": -332.67975229,
"energy_per_atom": -4.892349298382353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.44375229,
"band_gap": 2.2590000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0512764,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:51.138000Z",
"spacegroup": 14
},
{
"id": "mp-863686",
"created_at": "2022-09-04T14:48:29.399256Z",
"structure_string": "Pm2 Hg1 Ge1\n1.0\n0.000000 3.733073 3.733073\n3.733073 0.000000 3.733073\n3.733073 3.733073 0.000000\nPm Hg Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Hg",
"Ge"
],
"chemical_system": "Ge-Hg-Pm",
"density": 8.988876902881174,
"density_atomic": 0.03844417520527687,
"volume": 104.04697144994172,
"volume_molar": 15.66463769308126,
"formula_full": "Pm2 Hg1 Ge1",
"formula_reduced": "Pm2HgGe",
"formula_anonymous": "ABC2",
"energy": -16.71837031,
"energy_per_atom": -4.1795925775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.71837031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.361000Z",
"spacegroup": 225
},
{
"id": "mp-1078138",
"created_at": "2022-09-04T14:48:29.395699Z",
"structure_string": "Mg6 V1\n1.0\n0.000000 4.332760 4.332760\n4.332760 0.000000 4.332760\n4.332760 4.332760 0.000000\nMg V\n6 1\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 V\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Mg",
"V"
],
"chemical_system": "Mg-V",
"density": 2.0085719722829865,
"density_atomic": 0.04303027726831037,
"volume": 162.67615373129718,
"volume_molar": 13.995124229503869,
"formula_full": "Mg6 V1",
"formula_reduced": "Mg6V",
"formula_anonymous": "AB6",
"energy": -16.97027473,
"energy_per_atom": -2.4243249614285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.97027473,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4793514,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:20.014000Z",
"spacegroup": 225
},
{
"id": "mp-1226343",
"created_at": "2022-09-04T14:48:29.386132Z",
"structure_string": "Cr1 Fe11 Si4\n1.0\n12.982283 -1.974662 0.000000\n12.982283 1.974662 0.000000\n12.681928 0.000000 3.407001\nCr Fe Si\n1 11 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.562763 0.562763 0.562763 Fe\n0.812397 0.812397 0.812397 Fe\n0.061485 0.061485 0.061485 Fe\n0.313329 0.313329 0.313329 Fe\n0.187603 0.187603 0.187603 Fe\n0.437237 0.437237 0.437237 Fe\n0.686671 0.686671 0.686671 Fe\n0.938515 0.938515 0.938515 Fe\n0.249458 0.249458 0.249458 Fe\n0.500000 0.500000 0.500000 Fe\n0.750542 0.750542 0.750542 Fe\n0.874894 0.874894 0.874894 Si\n0.125106 0.125106 0.125106 Si\n0.375302 0.375302 0.375302 Si\n0.624698 0.624698 0.624698 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"Si"
],
"chemical_system": "Cr-Fe-Si",
"density": 7.401774701878982,
"density_atomic": 0.09159544672616929,
"volume": 174.68117217478147,
"volume_molar": 6.5747162934895576,
"formula_full": "Cr1 Fe11 Si4",
"formula_reduced": "CrFe11Si4",
"formula_anonymous": "AB4C11",
"energy": -129.02661698,
"energy_per_atom": -8.06416356125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.31061698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.3265986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.817000Z",
"spacegroup": 166
},
{
"id": "mp-1204428",
"created_at": "2022-09-04T14:48:29.385182Z",
"structure_string": "Eu2 N6 O28\n1.0\n-6.452248 0.000000 0.000000\n2.097663 9.438186 0.000000\n-0.438104 -4.571185 -9.394769\nEu N O\n2 6 28\ndirect\n0.793134 0.120847 0.773107 Eu\n0.206866 0.879153 0.226893 Eu\n0.962530 0.227641 0.063759 N\n0.037470 0.772359 0.936241 N\n0.014699 0.285869 0.613189 N\n0.985301 0.714131 0.386811 N\n0.511081 0.809380 0.633426 N\n0.488919 0.190620 0.366574 N\n0.809788 0.105116 0.002043 O\n0.190212 0.894884 0.997957 O\n0.023427 0.307286 0.991660 O\n0.976573 0.692714 0.008340 O\n0.044738 0.263699 0.180312 O\n0.955262 0.736301 0.819688 O\n0.004069 0.352679 0.750059 O\n0.995931 0.647321 0.249941 O\n0.906197 0.142386 0.550496 O\n0.093803 0.857614 0.449504 O\n0.121983 0.353102 0.549586 O\n0.878017 0.646898 0.450414 O\n0.582661 0.869483 0.764213 O\n0.417339 0.130517 0.235787 O\n0.575372 0.898397 0.569497 O\n0.424628 0.101603 0.430503 O\n0.391810 0.680114 0.574967 O\n0.608190 0.319886 0.425033 O\n0.163328 0.040575 0.759746 O\n0.836672 0.959425 0.240254 O\n0.516865 0.359587 0.780130 O\n0.483135 0.640413 0.219870 O\n0.318961 0.108043 0.846543 O\n0.681039 0.891957 0.153457 O\n0.601919 0.436982 0.068576 O\n0.398081 0.563018 0.931424 O\n0.498567 0.502722 0.819619 O\n0.501433 0.497278 0.180381 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Eu",
"N",
"O"
],
"chemical_system": "Eu-N-O",
"density": 2.426299659975607,
"density_atomic": 0.06292407082529632,
"volume": 572.1181024659251,
"volume_molar": 9.570488178871956,
"formula_full": "Eu2 N6 O28",
"formula_reduced": "EuN3O14",
"formula_anonymous": "AB3C14",
"energy": -226.35562849,
"energy_per_atom": -6.287656346944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.35562849,
"band_gap": 0.3315000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.571000Z",
"spacegroup": 2
},
{
"id": "mp-6521",
"created_at": "2022-09-04T14:48:29.385104Z",
"structure_string": "Li2 La2 Ti2 O8\n1.0\n3.775938 0.000000 0.000000\n0.000000 3.775938 0.000000\n0.000000 0.000000 12.345033\nLi La Ti O\n2 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.117098 La\n0.500000 0.000000 0.882902 La\n0.000000 0.500000 0.706027 Ti\n0.500000 0.000000 0.293973 Ti\n0.000000 0.500000 0.925033 O\n0.500000 0.000000 0.074967 O\n0.000000 0.500000 0.560681 O\n0.500000 0.000000 0.439319 O\n0.000000 0.000000 0.745496 O\n0.500000 0.500000 0.745496 O\n0.500000 0.500000 0.254504 O\n0.000000 0.000000 0.254504 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"La",
"Ti",
"O"
],
"chemical_system": "La-Li-O-Ti",
"density": 4.862618552069566,
"density_atomic": 0.07954008873196257,
"volume": 176.01187304653092,
"volume_molar": 7.571201963696137,
"formula_full": "Li2 La2 Ti2 O8",
"formula_reduced": "LiLaTiO4",
"formula_anonymous": "ABCD4",
"energy": -117.38890017,
"energy_per_atom": -8.384921440714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.89290017,
"band_gap": 2.2637,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001943,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:43.915000Z",
"spacegroup": 129
},
{
"id": "mp-1047875",
"created_at": "2022-09-04T14:48:29.383904Z",
"structure_string": "Ca2 P6 W6 O26\n1.0\n6.721754 0.000000 0.000000\n0.000000 7.863487 0.000000\n0.000000 1.763094 10.609681\nCa P W O\n2 6 6 26\ndirect\n0.750000 0.352933 0.193797 Ca\n0.250000 0.647067 0.806203 Ca\n0.250000 0.786056 0.494671 P\n0.750000 0.213944 0.505329 P\n0.250000 0.262831 0.766913 P\n0.750000 0.737169 0.233087 P\n0.750000 0.682735 0.888299 P\n0.250000 0.317265 0.111701 P\n0.250000 0.638918 0.206438 W\n0.750000 0.361082 0.793562 W\n0.250000 0.230165 0.442329 W\n0.500000 0.000000 0.000000 W\n0.750000 0.769835 0.557671 W\n0.000000 0.000000 0.000000 W\n0.750000 0.645870 0.747837 O\n0.569144 0.248746 0.413038 O\n0.250000 0.197169 0.642217 O\n0.554143 0.779719 0.904004 O\n0.750000 0.345997 0.597157 O\n0.750000 0.120605 0.904392 O\n0.250000 0.654003 0.402843 O\n0.054143 0.220281 0.095996 O\n0.250000 0.970226 0.418365 O\n0.750000 0.029774 0.581635 O\n0.071362 0.380614 0.786545 O\n0.250000 0.879395 0.095608 O\n0.571362 0.619386 0.213455 O\n0.750000 0.497324 0.965524 O\n0.750000 0.802831 0.357783 O\n0.445857 0.220281 0.095996 O\n0.930856 0.248746 0.413038 O\n0.430856 0.751254 0.586962 O\n0.428638 0.380614 0.786545 O\n0.250000 0.354130 0.252163 O\n0.750000 0.901909 0.126162 O\n0.250000 0.098091 0.873838 O\n0.928638 0.619386 0.213455 O\n0.945857 0.779719 0.904004 O\n0.069144 0.751254 0.586962 O\n0.250000 0.502676 0.034476 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"P",
"W",
"O"
],
"chemical_system": "Ca-O-P-W",
"density": 5.28558173888113,
"density_atomic": 0.07132797222293154,
"volume": 560.7898101320231,
"volume_molar": 8.442887933471795,
"formula_full": "Ca2 P6 W6 O26",
"formula_reduced": "CaP3W3O13",
"formula_anonymous": "AB3C3D13",
"energy": -339.91795329,
"energy_per_atom": -8.49794883225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.42795329,
"band_gap": 0.9698000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0006071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:54.751000Z",
"spacegroup": 11
},
{
"id": "mp-1111402",
"created_at": "2022-09-04T14:48:29.376960Z",
"structure_string": "Rb2 Sb1 Au1 F6\n1.0\n0.000000 4.691483 4.691483\n4.691483 0.000000 4.691483\n4.691483 4.691483 0.000000\nRb Sb Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n0.767254 0.232746 0.232746 F\n0.232746 0.232746 0.767254 F\n0.232746 0.767254 0.767254 F\n0.232746 0.767254 0.232746 F\n0.767254 0.232746 0.767254 F\n0.767254 0.767254 0.232746 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Sb",
"Au",
"F"
],
"chemical_system": "Au-F-Rb-Sb",
"density": 4.853731273281723,
"density_atomic": 0.04842164768344114,
"volume": 206.51920119231553,
"volume_molar": 12.43687699222884,
"formula_full": "Rb2 Sb1 Au1 F6",
"formula_reduced": "Rb2SbAuF6",
"formula_anonymous": "ABC2D6",
"energy": -44.25629774,
"energy_per_atom": -4.425629774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.48429774,
"band_gap": 0.7453999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.526000Z",
"spacegroup": 225
},
{
"id": "mp-1186424",
"created_at": "2022-09-04T14:48:29.373102Z",
"structure_string": "Pd3 F1\n1.0\n0.000000 3.090055 3.090055\n3.090055 0.000000 3.090055\n3.090055 3.090055 0.000000\nPd F\n3 1\ndirect\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pd",
"F"
],
"chemical_system": "F-Pd",
"density": 9.518512128840706,
"density_atomic": 0.06778465143000496,
"volume": 59.01040892908384,
"volume_molar": 8.884224721902594,
"formula_full": "Pd3 F1",
"formula_reduced": "Pd3F",
"formula_anonymous": "AB3",
"energy": -17.78183842,
"energy_per_atom": -4.445459605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.31983842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.763566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.712000Z",
"spacegroup": 225
},
{
"id": "mp-1292782",
"created_at": "2022-09-04T14:48:29.372266Z",
"structure_string": "Mn4 Cu2 O8\n1.0\n5.173987 0.004278 2.974118\n1.709701 4.828665 3.008018\n0.007539 0.046716 5.934586\nMn Cu O\n4 2 8\ndirect\n0.500014 0.999960 0.500026 Mn\n0.999914 0.500032 0.500027 Mn\n0.500004 0.500035 0.999947 Mn\n0.500001 0.500018 0.500041 Mn\n0.122040 0.127714 0.126996 Cu\n0.877994 0.872323 0.873016 Cu\n0.738436 0.734913 0.734848 O\n0.262799 0.260586 0.716568 O\n0.258651 0.717499 0.262270 O\n0.708053 0.267719 0.264207 O\n0.741407 0.282221 0.737842 O\n0.291826 0.732325 0.735859 O\n0.261598 0.265135 0.265208 O\n0.737266 0.739514 0.283147 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 5.3411518295411256,
"density_atomic": 0.09483466895437631,
"volume": 147.6253373830536,
"volume_molar": 6.350146867594562,
"formula_full": "Mn4 Cu2 O8",
"formula_reduced": "Mn2CuO4",
"formula_anonymous": "AB2C4",
"energy": -107.54121362,
"energy_per_atom": -7.681515258571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.37321362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9903822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:39.062000Z",
"spacegroup": 74
},
{
"id": "mp-771323",
"created_at": "2022-09-04T14:48:29.367248Z",
"structure_string": "Tm8 Ti8 O28\n1.0\n5.282933 0.000000 0.000000\n0.000000 7.476049 0.000000\n0.000000 1.899447 13.009487\nTm Ti O\n8 8 28\ndirect\n0.775803 0.765115 0.926416 Tm\n0.358542 0.858836 0.560926 Tm\n0.246126 0.713571 0.136121 Tm\n0.778536 0.644461 0.385753 Tm\n0.278536 0.355539 0.614247 Tm\n0.746126 0.286429 0.863879 Tm\n0.858542 0.141164 0.439074 Tm\n0.275803 0.234885 0.073584 Tm\n0.282390 0.930362 0.320983 Ti\n0.769679 0.969957 0.121846 Ti\n0.793514 0.590437 0.671226 Ti\n0.268451 0.530713 0.874055 Ti\n0.768451 0.469287 0.125945 Ti\n0.293514 0.409563 0.328774 Ti\n0.269679 0.030043 0.878154 Ti\n0.782390 0.069638 0.679017 Ti\n0.429384 0.993494 0.177810 O\n0.564713 0.928229 0.408732 O\n0.663842 0.827963 0.682755 O\n0.360779 0.779300 0.880995 O\n0.064856 0.857218 0.432013 O\n0.045363 0.934819 0.025657 O\n0.951891 0.867288 0.233789 O\n0.100827 0.636700 0.617910 O\n0.927957 0.579469 0.823505 O\n0.386833 0.673538 0.304615 O\n0.644766 0.728266 0.088384 O\n0.587967 0.586493 0.550920 O\n0.542386 0.448998 0.972850 O\n0.453739 0.482010 0.763384 O\n0.953739 0.517990 0.236616 O\n0.042386 0.551002 0.027150 O\n0.087967 0.413507 0.449080 O\n0.144766 0.271734 0.911616 O\n0.886833 0.326462 0.695385 O\n0.427957 0.420531 0.176495 O\n0.600827 0.363300 0.382090 O\n0.451891 0.132712 0.766211 O\n0.545363 0.065181 0.974343 O\n0.564856 0.142782 0.567987 O\n0.860779 0.220700 0.119005 O\n0.163842 0.172037 0.317245 O\n0.064713 0.071771 0.591268 O\n0.929384 0.006506 0.822190 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Tm",
"Ti",
"O"
],
"chemical_system": "O-Ti-Tm",
"density": 7.053011956181677,
"density_atomic": 0.08563380920935541,
"volume": 513.8157511179946,
"volume_molar": 7.032433586222025,
"formula_full": "Tm8 Ti8 O28",
"formula_reduced": "Tm2Ti2O7",
"formula_anonymous": "A2B2C7",
"energy": -405.05772031,
"energy_per_atom": -9.205857279772728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.8217203100001,
"band_gap": 2.9789000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0068581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.975000Z",
"spacegroup": 4
}
]
}