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=decomposes_to&page=10203",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=10201",
"results": [
{
"id": "mp-1185359",
"created_at": "2022-09-04T14:42:16.439910Z",
"structure_string": "Li1 Mg2 Cd1\n1.0\n0.000000 3.429266 3.429266\n3.429266 0.000000 3.429266\n3.429266 3.429266 0.000000\nLi Mg Cd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Cd"
],
"chemical_system": "Cd-Li-Mg",
"density": 3.458012973619913,
"density_atomic": 0.04959369591750952,
"volume": 80.6554124672076,
"volume_molar": 12.142956173334575,
"formula_full": "Li1 Mg2 Cd1",
"formula_reduced": "LiMg2Cd",
"formula_anonymous": "ABC2",
"energy": -6.67486731,
"energy_per_atom": -1.6687168275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.67486731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.937000Z",
"spacegroup": 225
},
{
"id": "mp-1180378",
"created_at": "2022-09-04T14:42:16.454996Z",
"structure_string": "Mg1 Br2 O6\n1.0\n2.857298 4.934784 0.000000\n-2.857298 4.934784 0.000000\n0.000000 2.955449 5.529409\nMg Br O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.643096 0.643096 0.097326 Br\n0.356904 0.356904 0.902674 Br\n0.756975 0.756975 0.230589 O\n0.243025 0.243025 0.769411 O\n0.238303 0.706347 0.782336 O\n0.706347 0.238303 0.782336 O\n0.761697 0.293653 0.217664 O\n0.293653 0.761697 0.217664 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Mg",
"Br",
"O"
],
"chemical_system": "Br-Mg-O",
"density": 2.982939086128932,
"density_atomic": 0.057717845796120555,
"volume": 155.93097552169775,
"volume_molar": 10.433758704841981,
"formula_full": "Mg1 Br2 O6",
"formula_reduced": "Mg(BrO3)2",
"formula_anonymous": "AB2C6",
"energy": -42.65638688999999,
"energy_per_atom": -4.739598543333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.53438689,
"band_gap": 3.9449,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.311000Z",
"spacegroup": 12
},
{
"id": "mp-1110814",
"created_at": "2022-09-04T14:42:16.456543Z",
"structure_string": "Cs1 Rb2 Tm1 Cl6\n1.0\n0.000000 5.862742 5.862742\n5.862742 0.000000 5.862742\n5.862742 5.862742 0.000000\nCs Rb Tm Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tm\n0.778105 0.221895 0.221895 Cl\n0.221895 0.221895 0.778105 Cl\n0.221895 0.778105 0.778105 Cl\n0.221895 0.778105 0.221895 Cl\n0.778105 0.221895 0.778105 Cl\n0.778105 0.778105 0.221895 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Tm",
"Cl"
],
"chemical_system": "Cl-Cs-Rb-Tm",
"density": 2.8243592953793892,
"density_atomic": 0.02481233614510447,
"volume": 403.02533149314206,
"volume_molar": 24.27075276097363,
"formula_full": "Cs1 Rb2 Tm1 Cl6",
"formula_reduced": "CsRb2TmCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.7322324,
"energy_per_atom": -4.27322324,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.0482324,
"band_gap": 4.4646,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0050908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.360000Z",
"spacegroup": 225
},
{
"id": "mp-1102773",
"created_at": "2022-09-04T14:42:16.464071Z",
"structure_string": "K8 Bi1 O3\n1.0\n7.097173 0.000000 0.000000\n0.000000 7.097173 0.000000\n0.000000 0.000000 7.097173\nK Bi O\n8 1 3\ndirect\n0.270728 0.270728 0.270728 K\n0.729272 0.729272 0.270728 K\n0.729272 0.270728 0.729272 K\n0.270728 0.729272 0.729272 K\n0.270728 0.270728 0.729272 K\n0.729272 0.729272 0.729272 K\n0.729272 0.270728 0.270728 K\n0.270728 0.729272 0.270728 K\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Bi",
"O"
],
"chemical_system": "Bi-K-O",
"density": 2.646602326622461,
"density_atomic": 0.03356796943056564,
"volume": 357.48364299549445,
"volume_molar": 17.940140145970464,
"formula_full": "K8 Bi1 O3",
"formula_reduced": "K8BiO3",
"formula_anonymous": "AB3C8",
"energy": -37.49920417,
"energy_per_atom": -3.1249336808333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.43820417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9968807,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.150000Z",
"spacegroup": 221
},
{
"id": "mp-16025",
"created_at": "2022-09-04T14:42:16.468232Z",
"structure_string": "Y8 S12 O48\n1.0\n9.318095 0.000000 0.000000\n0.000000 9.407402 0.000000\n0.000000 0.000000 13.008967\nY S O\n8 12 48\ndirect\n0.750521 0.463944 0.116701 Y\n0.750521 0.036056 0.883299 Y\n0.749479 0.963944 0.383299 Y\n0.749479 0.536056 0.616701 Y\n0.249479 0.536056 0.883299 Y\n0.249479 0.963944 0.116701 Y\n0.250521 0.036056 0.616701 Y\n0.250521 0.463944 0.383299 Y\n0.966030 0.750000 0.000000 S\n0.533970 0.250000 0.500000 S\n0.033970 0.250000 0.000000 S\n0.466030 0.750000 0.500000 S\n0.892123 0.610251 0.354424 S\n0.892123 0.889749 0.645576 S\n0.607877 0.110251 0.145576 S\n0.607877 0.389749 0.854424 S\n0.107877 0.389749 0.645576 S\n0.107877 0.110251 0.354424 S\n0.392123 0.889749 0.854424 S\n0.392123 0.610251 0.145576 S\n0.834994 0.572146 0.456951 O\n0.834994 0.927854 0.543049 O\n0.665006 0.072146 0.043049 O\n0.665006 0.427854 0.956951 O\n0.165006 0.427854 0.543049 O\n0.165006 0.072146 0.456951 O\n0.334994 0.927854 0.956951 O\n0.334994 0.572146 0.043049 O\n0.642161 0.260706 0.169181 O\n0.642161 0.239294 0.830819 O\n0.857839 0.760706 0.330819 O\n0.857839 0.739294 0.669181 O\n0.357839 0.739294 0.830819 O\n0.357839 0.760706 0.169181 O\n0.142161 0.239294 0.669181 O\n0.142161 0.260706 0.330819 O\n0.057098 0.669387 0.927004 O\n0.942902 0.330613 0.072996 O\n0.557098 0.830613 0.427004 O\n0.557098 0.669387 0.572996 O\n0.049956 0.591654 0.352961 O\n0.049956 0.908346 0.647039 O\n0.450044 0.091654 0.147039 O\n0.450044 0.408346 0.852961 O\n0.950044 0.408346 0.647039 O\n0.950044 0.091654 0.352961 O\n0.549956 0.908346 0.852961 O\n0.549956 0.591654 0.147039 O\n0.373859 0.651540 0.440933 O\n0.373859 0.848460 0.559067 O\n0.126141 0.151540 0.059067 O\n0.126141 0.348460 0.940933 O\n0.626141 0.348460 0.559067 O\n0.626141 0.151540 0.440933 O\n0.873859 0.848460 0.940933 O\n0.873859 0.651540 0.059067 O\n0.326159 0.515987 0.223750 O\n0.326159 0.984013 0.776250 O\n0.173841 0.015987 0.276250 O\n0.173841 0.484013 0.723750 O\n0.673841 0.484013 0.776250 O\n0.673841 0.015987 0.223750 O\n0.826159 0.984013 0.723750 O\n0.826159 0.515987 0.276250 O\n0.442902 0.330613 0.427004 O\n0.442902 0.169387 0.572996 O\n0.057098 0.830613 0.072996 O\n0.942902 0.169387 0.927004 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Y",
"S",
"O"
],
"chemical_system": "O-S-Y",
"density": 2.714281526024078,
"density_atomic": 0.05963061164223717,
"volume": 1140.3538908501598,
"volume_molar": 10.099075951343144,
"formula_full": "Y8 S12 O48",
"formula_reduced": "Y2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -519.1814069899999,
"energy_per_atom": -7.6350206910294105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -486.20540699,
"band_gap": 5.6993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.287000Z",
"spacegroup": 60
},
{
"id": "mp-1196272",
"created_at": "2022-09-04T14:42:16.474585Z",
"structure_string": "Na4 Zr2 P4 O22\n1.0\n5.322345 0.000000 0.000000\n-0.142758 8.958076 0.000000\n-0.054997 -4.135912 10.414564\nNa Zr P O\n4 2 4 22\ndirect\n0.044220 0.018652 0.312644 Na\n0.501896 0.343133 0.173157 Na\n0.985060 0.918404 0.654928 Na\n0.470408 0.674072 0.610228 Na\n0.986294 0.012153 0.993870 Zr\n0.524392 0.496386 0.916498 Zr\n0.493802 0.906610 0.140633 P\n0.026844 0.617173 0.776573 P\n0.484577 0.064031 0.800965 P\n0.019309 0.433340 0.107945 P\n0.306865 0.026009 0.112718 O\n0.764942 0.980018 0.142711 O\n0.481534 0.740051 0.030413 O\n0.426403 0.906010 0.272099 O\n0.785353 0.523048 0.785849 O\n0.264526 0.521912 0.783901 O\n0.031239 0.774207 0.898650 O\n0.029385 0.656562 0.654978 O\n0.682306 0.000046 0.872619 O\n0.224545 0.066912 0.865993 O\n0.559453 0.240908 0.820833 O\n0.467345 0.951035 0.661132 O\n0.251113 0.424573 0.021073 O\n0.793272 0.507514 0.062998 O\n0.925381 0.257719 0.088343 O\n0.100542 0.511901 0.247782 O\n0.973977 0.206727 0.744742 O\n0.514638 0.277466 0.428888 O\n0.686191 0.379999 0.459200 O\n0.749539 0.759791 0.349802 O\n0.866475 0.881266 0.438396 O\n0.647175 0.654173 0.387239 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Zr",
"P",
"O"
],
"chemical_system": "Na-O-P-Zr",
"density": 2.5091046485363986,
"density_atomic": 0.0644452807418916,
"volume": 496.54528045525177,
"volume_molar": 9.344579914422509,
"formula_full": "Na4 Zr2 P4 O22",
"formula_reduced": "Na2ZrP2O11",
"formula_anonymous": "AB2C2D11",
"energy": -213.25136946,
"energy_per_atom": -6.664105295625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.25136946,
"band_gap": 0.2568,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.034000Z",
"spacegroup": 1
},
{
"id": "mp-762326",
"created_at": "2022-09-04T14:42:16.688120Z",
"structure_string": "Li4 Cu2 F10\n1.0\n5.022131 0.000000 0.000000\n-2.394241 5.096979 0.000000\n-2.083699 -2.047161 6.901194\nLi Cu F\n4 2 10\ndirect\n0.572672 0.953112 0.216110 Li\n0.131831 0.489320 0.760018 Li\n0.868169 0.510680 0.239982 Li\n0.427328 0.046888 0.783890 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.692343 0.303052 0.459815 F\n0.877222 0.209723 0.846776 F\n0.683134 0.711666 0.361543 F\n0.985460 0.775834 0.773394 F\n0.555685 0.779470 0.955907 F\n0.444315 0.220530 0.044093 F\n0.014540 0.224166 0.226606 F\n0.316866 0.288334 0.638457 F\n0.122778 0.790277 0.153224 F\n0.307657 0.696948 0.540185 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.24146739087874,
"density_atomic": 0.09057218926864087,
"volume": 176.65466772083136,
"volume_molar": 6.648995468286718,
"formula_full": "Li4 Cu2 F10",
"formula_reduced": "Li2CuF5",
"formula_anonymous": "AB2C5",
"energy": -74.23324737,
"energy_per_atom": -4.639577960625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.61324737,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9988065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.542000Z",
"spacegroup": 2
},
{
"id": "mp-1046198",
"created_at": "2022-09-04T14:42:16.708259Z",
"structure_string": "Ba2 Mg2 Tl2 Sn3 O10\n1.0\n3.951239 0.000000 0.000000\n0.095460 4.049758 0.000000\n1.782586 1.758116 20.290591\nBa Mg Tl Sn O\n2 2 2 3 10\ndirect\n0.158521 0.157319 0.693739 Ba\n0.861437 0.864931 0.330468 Ba\n0.959395 0.962393 0.106034 Mg\n0.068944 0.135626 0.907364 Mg\n0.731527 0.724153 0.561519 Tl\n0.285555 0.270743 0.453170 Tl\n0.425404 0.430417 0.184071 Sn\n0.560592 0.597883 0.823260 Sn\n0.508739 0.589595 0.014626 Sn\n0.942330 0.441817 0.146641 O\n0.381350 0.395860 0.282527 O\n0.440733 0.946357 0.149327 O\n0.722811 0.749189 0.444115 O\n0.532703 0.350816 0.932165 O\n0.460153 0.098165 0.824257 O\n0.644754 0.634468 0.723579 O\n0.035810 0.620704 0.857538 O\n0.238205 0.127709 0.568493 O\n0.014039 0.891730 0.006143 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Tl",
"Sn",
"O"
],
"chemical_system": "Ba-Mg-O-Sn-Tl",
"density": 6.38352274973515,
"density_atomic": 0.05851895098413227,
"volume": 324.68114483378133,
"volume_molar": 10.290923980563042,
"formula_full": "Ba2 Mg2 Tl2 Sn3 O10",
"formula_reduced": "Ba2Mg2Tl2Sn3O10",
"formula_anonymous": "A2B2C2D3E10",
"energy": -111.9874589,
"energy_per_atom": -5.894076784210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.1174589,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.874000Z",
"spacegroup": 1
},
{
"id": "mp-559750",
"created_at": "2022-09-04T14:42:16.710629Z",
"structure_string": "Lu12 Fe20 O48\n1.0\n-6.198983 6.198983 6.198983\n6.198983 -6.198983 6.198983\n6.198983 6.198983 -6.198983\nLu Fe O\n12 20 48\ndirect\n0.250000 0.375000 0.125000 Lu\n0.875000 0.625000 0.250000 Lu\n0.375000 0.125000 0.250000 Lu\n0.750000 0.625000 0.875000 Lu\n0.125000 0.375000 0.750000 Lu\n0.875000 0.750000 0.625000 Lu\n0.250000 0.875000 0.625000 Lu\n0.750000 0.125000 0.375000 Lu\n0.375000 0.750000 0.125000 Lu\n0.625000 0.875000 0.750000 Lu\n0.125000 0.250000 0.375000 Lu\n0.625000 0.250000 0.875000 Lu\n0.000000 0.500000 0.500000 Fe\n0.250000 0.125000 0.875000 Fe\n0.375000 0.625000 0.750000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.625000 0.375000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.625000 0.750000 0.375000 Fe\n0.000000 0.000000 0.500000 Fe\n0.125000 0.750000 0.875000 Fe\n0.750000 0.375000 0.625000 Fe\n0.750000 0.875000 0.125000 Fe\n0.375000 0.250000 0.625000 Fe\n0.875000 0.125000 0.750000 Fe\n0.500000 0.000000 0.500000 Fe\n0.125000 0.875000 0.250000 Fe\n0.875000 0.250000 0.125000 Fe\n0.000000 0.500000 0.000000 Fe\n0.625000 0.375000 0.250000 Fe\n0.464761 0.592467 0.176401 O\n0.964761 0.676401 0.092467 O\n0.407533 0.083934 0.872294 O\n0.035239 0.211640 0.127706 O\n0.407533 0.823599 0.535239 O\n0.127706 0.592467 0.916066 O\n0.083934 0.711640 0.676401 O\n0.092467 0.964761 0.676401 O\n0.676401 0.092467 0.964761 O\n0.823599 0.535239 0.407533 O\n0.464761 0.372294 0.288360 O\n0.711640 0.535239 0.627706 O\n0.288360 0.464761 0.372294 O\n0.535239 0.627706 0.711640 O\n0.288360 0.323599 0.916066 O\n0.416066 0.823599 0.788360 O\n0.823599 0.788360 0.416066 O\n0.964761 0.788360 0.872294 O\n0.092467 0.627706 0.416066 O\n0.323599 0.916066 0.288360 O\n0.211640 0.127706 0.035239 O\n0.083934 0.872294 0.407533 O\n0.176401 0.464761 0.592467 O\n0.872294 0.407533 0.083934 O\n0.127706 0.035239 0.211640 O\n0.916066 0.288360 0.323599 O\n0.176401 0.211640 0.583934 O\n0.416066 0.092467 0.627706 O\n0.372294 0.288360 0.464761 O\n0.872294 0.964761 0.788360 O\n0.592467 0.916066 0.127706 O\n0.627706 0.711640 0.535239 O\n0.788360 0.416066 0.823599 O\n0.592467 0.176401 0.464761 O\n0.907533 0.372294 0.583934 O\n0.535239 0.407533 0.823599 O\n0.372294 0.583934 0.907533 O\n0.583934 0.907533 0.372294 O\n0.035239 0.323599 0.907533 O\n0.627706 0.416066 0.092467 O\n0.676401 0.083934 0.711640 O\n0.788360 0.872294 0.964761 O\n0.211640 0.583934 0.176401 O\n0.583934 0.176401 0.211640 O\n0.916066 0.127706 0.592467 O\n0.711640 0.676401 0.083934 O\n0.323599 0.907533 0.035239 O\n0.907533 0.035239 0.323599 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Lu",
"Fe",
"O"
],
"chemical_system": "Fe-Lu-O",
"density": 6.943827094991837,
"density_atomic": 0.08395927111022038,
"volume": 952.8429551868941,
"volume_molar": 7.172692997887309,
"formula_full": "Lu12 Fe20 O48",
"formula_reduced": "Lu3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -665.4076599999999,
"energy_per_atom": -8.317595749999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.31166,
"band_gap": 1.5642,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 99.9845682,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.887000Z",
"spacegroup": 230
},
{
"id": "mp-1201929",
"created_at": "2022-09-04T14:42:16.457148Z",
"structure_string": "Ba4 La4 Sb8 Se24\n1.0\n15.461370 0.000000 0.000000\n0.000000 4.430273 0.000000\n0.000000 0.838263 17.081088\nBa La Sb Se\n4 4 8 24\ndirect\n0.290652 0.738600 0.672238 Ba\n0.790652 0.261400 0.827762 Ba\n0.709348 0.261400 0.327762 Ba\n0.209348 0.738600 0.172238 Ba\n0.126926 0.706201 0.906985 La\n0.626926 0.293799 0.593015 La\n0.873074 0.293799 0.093015 La\n0.373074 0.706201 0.406985 La\n0.369522 0.296330 0.973496 Sb\n0.869522 0.703670 0.526504 Sb\n0.630478 0.703670 0.026504 Sb\n0.130478 0.296330 0.473496 Sb\n0.027056 0.269236 0.696710 Sb\n0.527056 0.730764 0.803290 Sb\n0.972944 0.730764 0.303290 Sb\n0.472944 0.269236 0.196710 Sb\n0.987242 0.174408 0.941514 Se\n0.487242 0.825592 0.558486 Se\n0.012758 0.825592 0.058486 Se\n0.512758 0.174408 0.441514 Se\n0.328655 0.750743 0.872487 Se\n0.828655 0.249257 0.627513 Se\n0.671345 0.249257 0.127513 Se\n0.171345 0.750743 0.372487 Se\n0.207148 0.232688 0.021747 Se\n0.707148 0.767312 0.478253 Se\n0.792852 0.767312 0.978253 Se\n0.292852 0.232688 0.521747 Se\n0.587132 0.300968 0.910724 Se\n0.087132 0.699032 0.589276 Se\n0.412868 0.699032 0.089276 Se\n0.912868 0.300968 0.410724 Se\n0.174218 0.221775 0.779835 Se\n0.674218 0.778225 0.720165 Se\n0.825782 0.778225 0.220165 Se\n0.325782 0.221775 0.279835 Se\n0.968000 0.671559 0.795346 Se\n0.468000 0.328441 0.704654 Se\n0.032000 0.328441 0.204654 Se\n0.532000 0.671559 0.295346 Se\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"La",
"Sb",
"Se"
],
"chemical_system": "Ba-La-Sb-Se",
"density": 5.64012097170638,
"density_atomic": 0.03418739415196427,
"volume": 1170.0219040444695,
"volume_molar": 17.61509149609752,
"formula_full": "Ba4 La4 Sb8 Se24",
"formula_reduced": "BaLa(SbSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -199.5327842,
"energy_per_atom": -4.988319605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.2047842,
"band_gap": 0.6452999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.914000Z",
"spacegroup": 14
},
{
"id": "mp-1147748",
"created_at": "2022-09-04T14:42:16.457567Z",
"structure_string": "Ti1 Cu1 O3\n1.0\n4.013939 0.000000 0.000000\n0.000000 4.013939 0.000000\n0.000000 0.000000 3.777672\nTi Cu O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-O-Ti",
"density": 4.349127551713586,
"density_atomic": 0.0821493668847122,
"volume": 60.86474174556893,
"volume_molar": 7.330720842257284,
"formula_full": "Ti1 Cu1 O3",
"formula_reduced": "TiCuO3",
"formula_anonymous": "ABC3",
"energy": -37.98210425,
"energy_per_atom": -7.5964208499999994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.92110425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.449000Z",
"spacegroup": 123
},
{
"id": "mp-1100959",
"created_at": "2022-09-04T14:42:16.459248Z",
"structure_string": "U1 Nb4 O12\n1.0\n5.928040 0.000000 0.000000\n2.964020 2.964020 0.000000\n2.964020 -0.000000 23.096552\nU Nb O\n1 4 12\ndirect\n0.500000 0.000000 -0.000000 U\n0.453188 0.500000 0.093623 Nb\n0.046812 0.500000 0.906377 Nb\n0.546812 0.500000 0.906377 Nb\n0.953188 0.500000 0.093623 Nb\n-0.000000 0.500000 -0.000000 O\n0.027517 0.000000 0.300571 O\n0.027517 0.644394 0.300571 O\n0.250000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.671912 0.000000 0.300571 O\n0.671912 0.355606 0.300571 O\n0.328088 0.644394 0.699429 O\n0.750000 0.500000 0.500000 O\n0.328088 0.000000 0.699429 O\n0.972483 0.355606 0.699429 O\n0.972483 0.000000 0.699429 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"U",
"Nb",
"O"
],
"chemical_system": "Nb-O-U",
"density": 3.280144590346571,
"density_atomic": 0.041889918528350875,
"volume": 405.82556847167155,
"volume_molar": 14.376109984373082,
"formula_full": "U1 Nb4 O12",
"formula_reduced": "UNb4O12",
"formula_anonymous": "AB4C12",
"energy": -103.03736218,
"energy_per_atom": -6.061021304705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.45736218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9819434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.171000Z",
"spacegroup": 139
}
]
}