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=energy_per_atom&page=1768",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=1766",
"results": [
{
"id": "mp-1218391",
"created_at": "2022-09-04T14:44:18.915626Z",
"structure_string": "Sr2 Ca2 Ti2 Mn2 O12\n1.0\n-0.000005 -5.453876 -0.000026\n-5.468158 -0.000005 0.002826\n0.002673 -0.000036 -7.703563\nSr Ca Ti Mn O\n2 2 2 2 12\ndirect\n0.987822 0.503722 0.749463 Sr\n0.487811 0.996297 0.750545 Sr\n0.018472 0.497119 0.250321 Ca\n0.518463 0.002900 0.249690 Ca\n0.500051 0.501949 0.004944 Ti\n0.000076 0.998080 0.495044 Ti\n0.000018 0.998836 0.003885 Mn\n0.499957 0.501012 0.495998 Mn\n0.501917 0.455254 0.747250 O\n0.001909 0.044761 0.752777 O\n0.491141 0.562901 0.252764 O\n0.991139 0.937120 0.247257 O\n0.228313 0.733474 0.979283 O\n0.728321 0.766531 0.520732 O\n0.767203 0.273332 0.464629 O\n0.267213 0.226666 0.035384 O\n0.771739 0.266172 0.035867 O\n0.271724 0.233858 0.464149 O\n0.233359 0.728984 0.520479 O\n0.733351 0.771031 0.979539 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.719800755281285,
"density_atomic": 0.08705467942611878,
"volume": 229.74066565799626,
"volume_molar": 6.917653134442757,
"formula_full": "Sr2 Ca2 Ti2 Mn2 O12",
"formula_reduced": "SrCaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -161.29825143000002,
"energy_per_atom": -8.0649125715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.71825143,
"band_gap": 1.536,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.379000Z",
"spacegroup": 4
},
{
"id": "mp-3896",
"created_at": "2022-09-04T14:47:59.473019Z",
"structure_string": "Y2 Si4 Ir4\n1.0\n4.140009 0.000000 0.000000\n0.000000 4.140009 0.000000\n0.000000 0.000000 9.855940\nY Si Ir\n2 4 4\ndirect\n0.500000 0.000000 0.255157 Y\n0.000000 0.500000 0.744843 Y\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.131045 Si\n0.500000 0.000000 0.868955 Si\n0.000000 0.500000 0.371795 Ir\n0.500000 0.000000 0.628205 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Y",
"Si",
"Ir"
],
"chemical_system": "Ir-Si-Y",
"density": 10.410062457643212,
"density_atomic": 0.05919695645706183,
"volume": 168.92760368944715,
"volume_molar": 10.17305807667346,
"formula_full": "Y2 Si4 Ir4",
"formula_reduced": "Y(SiIr)2",
"formula_anonymous": "AB2C2",
"energy": -80.64839257,
"energy_per_atom": -8.064839257,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.64839257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005506,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.086000Z",
"spacegroup": 129
},
{
"id": "mp-1224551",
"created_at": "2022-09-04T14:46:11.262124Z",
"structure_string": "K8 Na2 Nb10 O30\n1.0\n4.011481 0.000000 0.000000\n0.000000 5.789926 0.000000\n0.000000 0.381550 29.130157\nK Na Nb O\n8 2 10 30\ndirect\n0.000000 0.506682 0.404136 K\n0.000000 0.506465 0.604603 K\n0.000000 0.506468 0.805014 K\n0.000000 0.995185 0.104257 K\n0.000000 0.997079 0.303925 K\n0.000000 0.996642 0.504430 K\n0.000000 0.996630 0.704743 K\n0.000000 0.994942 0.904868 K\n0.000000 0.516177 0.008871 Na\n0.000000 0.516610 0.208505 Na\n0.500000 0.007910 0.007287 Nb\n0.500000 0.008925 0.206199 Nb\n0.500000 0.006741 0.406817 Nb\n0.500000 0.006429 0.607404 Nb\n0.500000 0.005809 0.807911 Nb\n0.500000 0.499455 0.107150 Nb\n0.500000 0.502056 0.305815 Nb\n0.500000 0.500886 0.507239 Nb\n0.500000 0.500449 0.707590 Nb\n0.500000 0.498094 0.908783 Nb\n0.000000 0.498888 0.097736 O\n0.000000 0.498723 0.296602 O\n0.000000 0.498906 0.499186 O\n0.000000 0.498802 0.699382 O\n0.000000 0.499105 0.900480 O\n0.000000 0.997207 0.999852 O\n0.000000 0.997946 0.199129 O\n0.000000 0.002604 0.398878 O\n0.000000 0.002409 0.599281 O\n0.000000 0.001910 0.799638 O\n0.500000 0.269583 0.045329 O\n0.500000 0.269600 0.244627 O\n0.500000 0.256263 0.447475 O\n0.500000 0.256437 0.647905 O\n0.500000 0.256368 0.848214 O\n0.500000 0.232373 0.146082 O\n0.500000 0.242276 0.346755 O\n0.500000 0.241640 0.547829 O\n0.500000 0.241359 0.748186 O\n0.500000 0.231782 0.947375 O\n0.500000 0.769401 0.053285 O\n0.500000 0.769466 0.251883 O\n0.500000 0.764381 0.451462 O\n0.500000 0.763884 0.651895 O\n0.500000 0.764182 0.852915 O\n0.500000 0.721940 0.153720 O\n0.500000 0.732734 0.350920 O\n0.500000 0.733879 0.551643 O\n0.500000 0.733659 0.752013 O\n0.500000 0.722661 0.954773 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"K",
"Na",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O",
"density": 4.338749062539714,
"density_atomic": 0.0739008487613198,
"volume": 676.5822157399948,
"volume_molar": 8.148946677797872,
"formula_full": "K8 Na2 Nb10 O30",
"formula_reduced": "K4NaNb5O15",
"formula_anonymous": "AB4C5D15",
"energy": -403.2408283600001,
"energy_per_atom": -8.064816567200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.63082836,
"band_gap": 2.0385,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0105259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.509000Z",
"spacegroup": 6
},
{
"id": "mp-1029246",
"created_at": "2022-09-04T14:45:58.026457Z",
"structure_string": "Mo1 W3 S8\n1.0\n1.595533 -2.763544 0.000000\n1.595533 2.763544 0.000000\n0.000000 0.000000 35.845072\nMo W S\n1 3 8\ndirect\n0.666667 0.333333 0.281811 Mo\n0.333333 0.666667 0.093908 W\n0.333333 0.666667 0.469664 W\n0.666667 0.333333 0.657552 W\n0.333333 0.666667 0.325448 S\n0.333333 0.666667 0.701412 S\n0.666667 0.333333 0.050031 S\n0.666667 0.333333 0.425809 S\n0.666667 0.333333 0.137789 S\n0.666667 0.333333 0.513505 S\n0.333333 0.666667 0.238141 S\n0.333333 0.666667 0.613679 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-W",
"density": 4.748717039488471,
"density_atomic": 0.037962046661774884,
"volume": 316.10519071626237,
"volume_molar": 15.863582945499811,
"formula_full": "Mo1 W3 S8",
"formula_reduced": "MoW3S8",
"formula_anonymous": "AB3C8",
"energy": -96.77737731000002,
"energy_per_atom": -8.064781442500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.75337731,
"band_gap": 1.1631,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.091000Z",
"spacegroup": 156
},
{
"id": "mp-40685",
"created_at": "2022-09-04T14:39:08.199659Z",
"structure_string": "Na2 Sm6 Ti4 Sb4 O28\n1.0\n7.347890 0.000000 0.000000\n0.000000 7.386865 0.000000\n0.000000 7.320640 10.413998\nNa Sm Ti Sb O\n2 6 4 4 28\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.227785 0.500000 0.750000 Sm\n0.243034 0.000000 0.750000 Sm\n0.772215 0.500000 0.250000 Sm\n0.500000 0.000000 0.500000 Sm\n0.756966 0.000000 0.250000 Sm\n0.500000 0.000000 0.000000 Sm\n0.262861 0.500000 0.250000 Ti\n0.500000 0.500000 0.000000 Ti\n0.737139 0.500000 0.750000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Sb\n0.744925 0.000000 0.750000 Sb\n0.000000 0.500000 0.000000 Sb\n0.255075 0.000000 0.250000 Sb\n0.052914 0.556702 0.131653 O\n0.744286 0.130749 0.370950 O\n0.268971 0.179519 0.320888 O\n0.046872 0.171421 0.128313 O\n0.046872 0.828579 0.371687 O\n0.947086 0.556702 0.631653 O\n0.552954 0.573284 0.621985 O\n0.749833 0.576699 0.423079 O\n0.255714 0.130749 0.870950 O\n0.250167 0.423301 0.576921 O\n0.731029 0.179519 0.820888 O\n0.953128 0.171421 0.628313 O\n0.052914 0.443298 0.368347 O\n0.544948 0.176766 0.622741 O\n0.544948 0.823234 0.877259 O\n0.953128 0.828579 0.871687 O\n0.447046 0.573284 0.121985 O\n0.731029 0.820481 0.679112 O\n0.255714 0.869251 0.629050 O\n0.749833 0.423301 0.076921 O\n0.250167 0.576699 0.923079 O\n0.947086 0.443298 0.868347 O\n0.552954 0.426716 0.878015 O\n0.455052 0.176766 0.122741 O\n0.455052 0.823234 0.377259 O\n0.268971 0.820481 0.179112 O\n0.744286 0.869251 0.129050 O\n0.447046 0.426716 0.378015 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Sm",
"Ti",
"Sb",
"O"
],
"chemical_system": "Na-O-Sb-Sm-Ti",
"density": 6.094661750533778,
"density_atomic": 0.07784171188537924,
"volume": 565.249644879205,
"volume_molar": 7.736393013642241,
"formula_full": "Na2 Sm6 Ti4 Sb4 O28",
"formula_reduced": "NaSm3Ti2(SbO7)2",
"formula_anonymous": "AB2C2D3E14",
"energy": -354.85000449999995,
"energy_per_atom": -8.064772829545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.6140045,
"band_gap": 2.0649,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.284000Z",
"spacegroup": 13
},
{
"id": "mp-1189345",
"created_at": "2022-09-04T14:39:28.992303Z",
"structure_string": "V10 As6 C2\n1.0\n3.572826 -6.188316 0.000000\n3.572826 6.188316 0.000000\n0.000000 0.000000 5.244660\nV As C\n10 6 2\ndirect\n0.666667 0.333333 0.500000 V\n0.333333 0.666667 0.500000 V\n0.333333 0.666667 0.000000 V\n0.666667 0.333333 0.000000 V\n0.777288 0.777288 0.250000 V\n0.222712 0.000000 0.250000 V\n0.000000 0.222712 0.250000 V\n0.222712 0.222712 0.750000 V\n0.777288 0.000000 0.750000 V\n0.000000 0.777288 0.750000 V\n0.402243 0.402243 0.250000 As\n0.597757 0.000000 0.250000 As\n0.000000 0.597757 0.250000 As\n0.597757 0.597757 0.750000 As\n0.402243 0.000000 0.750000 As\n0.000000 0.402243 0.750000 As\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"As",
"C"
],
"chemical_system": "As-C-V",
"density": 7.038107733501548,
"density_atomic": 0.0776141350216676,
"volume": 231.91651874977316,
"volume_molar": 7.759077336001739,
"formula_full": "V10 As6 C2",
"formula_reduced": "V5As3C",
"formula_anonymous": "AB3C5",
"energy": -145.16555687,
"energy_per_atom": -8.064753159444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.16555687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2353198,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.773000Z",
"spacegroup": 193
},
{
"id": "mp-21681",
"created_at": "2022-09-04T14:44:21.766810Z",
"structure_string": "Nb20 Ge16\n1.0\n6.778209 0.000000 0.000000\n0.000000 6.844530 0.000000\n0.000000 0.000000 13.244574\nNb Ge\n20 16\ndirect\n0.019532 0.324768 0.913826 Nb\n0.519532 0.175232 0.586174 Nb\n0.480468 0.824768 0.086174 Nb\n0.980468 0.675232 0.413826 Nb\n0.019532 0.324768 0.586174 Nb\n0.519532 0.175232 0.913826 Nb\n0.480468 0.824768 0.413826 Nb\n0.980468 0.675232 0.086174 Nb\n0.846394 0.835775 0.875527 Nb\n0.346394 0.664225 0.624473 Nb\n0.653606 0.335775 0.124473 Nb\n0.153606 0.164225 0.375527 Nb\n0.153606 0.164225 0.124473 Nb\n0.653606 0.335775 0.375527 Nb\n0.346394 0.664225 0.875527 Nb\n0.846394 0.835775 0.624473 Nb\n0.172057 0.991852 0.750000 Nb\n0.672057 0.508148 0.750000 Nb\n0.327943 0.491852 0.250000 Nb\n0.827943 0.008148 0.250000 Nb\n0.689249 0.534623 0.958815 Ge\n0.189249 0.965377 0.541185 Ge\n0.810751 0.034623 0.041185 Ge\n0.310751 0.465377 0.458815 Ge\n0.310751 0.465377 0.041185 Ge\n0.810751 0.034623 0.458815 Ge\n0.189249 0.965377 0.958815 Ge\n0.689249 0.534623 0.541185 Ge\n0.318778 0.339636 0.750000 Ge\n0.818778 0.160364 0.750000 Ge\n0.181222 0.839636 0.250000 Ge\n0.681222 0.660364 0.250000 Ge\n0.046208 0.603739 0.750000 Ge\n0.546208 0.896261 0.750000 Ge\n0.453792 0.103739 0.250000 Ge\n0.953792 0.396261 0.250000 Ge\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Nb",
"Ge"
],
"chemical_system": "Ge-Nb",
"density": 8.162295603482098,
"density_atomic": 0.058587628551301604,
"volume": 614.4641947485039,
"volume_molar": 10.27886075765429,
"formula_full": "Nb20 Ge16",
"formula_reduced": "Nb5Ge4",
"formula_anonymous": "A4B5",
"energy": -290.33071421,
"energy_per_atom": -8.06474206138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.33071421,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.170000Z",
"spacegroup": 62
},
{
"id": "mp-1217679",
"created_at": "2022-09-04T14:41:08.000977Z",
"structure_string": "Tb3 Sm1 Fe34\n1.0\n4.257325 2.459325 4.135577\n-4.257325 2.459325 4.135577\n0.000000 -9.835510 8.270087\nTb Sm Fe\n3 1 34\ndirect\n0.658656 0.658656 0.829312 Tb\n0.340864 0.340864 0.170520 Tb\n0.341362 0.341362 0.670690 Tb\n0.658238 0.658238 0.329123 Sm\n0.000363 0.000363 0.249836 Fe\n0.000050 0.000050 0.750061 Fe\n0.000316 0.499680 0.500355 Fe\n0.000046 0.500023 0.999832 Fe\n0.500023 0.000046 0.999832 Fe\n0.499680 0.000316 0.500355 Fe\n0.292925 0.707183 0.999771 Fe\n0.291695 0.707836 0.500470 Fe\n0.707881 0.000748 0.145688 Fe\n0.707308 0.999950 0.646550 Fe\n0.000447 0.291638 0.353959 Fe\n0.000031 0.292705 0.853612 Fe\n0.291638 0.000447 0.353959 Fe\n0.292705 0.000031 0.853612 Fe\n0.000748 0.707881 0.145688 Fe\n0.999950 0.707308 0.646550 Fe\n0.707183 0.292925 0.999771 Fe\n0.707836 0.291695 0.500470 Fe\n0.902963 0.902963 0.451631 Fe\n0.902581 0.902581 0.951165 Fe\n0.097597 0.097597 0.048492 Fe\n0.097513 0.097513 0.548973 Fe\n0.343262 0.343262 0.422780 Fe\n0.344046 0.344046 0.922519 Fe\n0.343335 0.845496 0.171517 Fe\n0.343895 0.845063 0.672159 Fe\n0.845496 0.343335 0.171517 Fe\n0.845063 0.343895 0.672159 Fe\n0.655933 0.655933 0.076856 Fe\n0.656161 0.656161 0.578134 Fe\n0.656075 0.155115 0.328083 Fe\n0.656012 0.155008 0.827958 Fe\n0.155115 0.656075 0.328083 Fe\n0.155008 0.656012 0.827958 Fe\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Tb",
"Sm",
"Fe"
],
"chemical_system": "Fe-Sm-Tb",
"density": 8.073478441508971,
"density_atomic": 0.07314503860357066,
"volume": 519.515755620163,
"volume_molar": 8.233150019427322,
"formula_full": "Tb3 Sm1 Fe34",
"formula_reduced": "Tb3SmFe34",
"formula_anonymous": "AB3C34",
"energy": -306.46002178000003,
"energy_per_atom": -8.064737415263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.46002178000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 78.9146378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.073000Z",
"spacegroup": 8
},
{
"id": "mp-19134",
"created_at": "2022-09-04T14:46:06.442637Z",
"structure_string": "Ca4 Cr4 P8 O28\n1.0\n6.187920 -0.005719 0.189165\n2.389072 6.097246 0.877115\n-0.004967 0.107555 14.762461\nCa Cr P O\n4 4 8 28\ndirect\n0.296806 0.713245 0.317842 Ca\n0.296803 0.713253 0.817841 Ca\n0.703202 0.286744 0.182159 Ca\n0.703189 0.286753 0.682160 Ca\n0.267812 0.125202 0.585692 Cr\n0.732190 0.874797 0.914305 Cr\n0.267815 0.125209 0.085698 Cr\n0.732188 0.874801 0.414293 Cr\n0.164995 0.658280 0.058953 P\n0.165013 0.658282 0.558957 P\n0.835004 0.341722 0.441046 P\n0.834984 0.341723 0.941043 P\n0.235115 0.218941 0.310525 P\n0.235112 0.218918 0.810520 P\n0.764884 0.781059 0.189475 P\n0.764890 0.781083 0.689480 P\n0.075746 0.734993 0.458732 O\n0.075750 0.734993 0.958732 O\n0.924251 0.265009 0.041272 O\n0.924246 0.265013 0.541268 O\n0.253178 0.814649 0.098393 O\n0.253178 0.814638 0.598384 O\n0.746816 0.185347 0.401609 O\n0.746816 0.185356 0.901612 O\n0.336227 0.419438 0.072283 O\n0.336221 0.419452 0.572275 O\n0.663765 0.580566 0.427719 O\n0.663777 0.580549 0.927722 O\n0.638492 0.629072 0.226362 O\n0.638485 0.629059 0.726363 O\n0.361515 0.370932 0.273642 O\n0.361512 0.370932 0.773641 O\n0.098998 0.165255 0.238639 O\n0.099020 0.165258 0.738644 O\n0.900998 0.834740 0.261362 O\n0.900982 0.834744 0.761359 O\n0.061936 0.351287 0.383886 O\n0.061932 0.351288 0.883888 O\n0.938072 0.648708 0.116113 O\n0.938082 0.648702 0.616109 O\n0.603634 0.999994 0.135641 O\n0.603647 0.999984 0.635644 O\n0.396367 0.000005 0.364359 O\n0.396362 0.000015 0.864358 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"P",
"O"
],
"chemical_system": "Ca-Cr-O-P",
"density": 3.174224150563634,
"density_atomic": 0.07904439789478132,
"volume": 556.6491892135087,
"volume_molar": 7.618681298599144,
"formula_full": "Ca4 Cr4 P8 O28",
"formula_reduced": "CaCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -354.84771345,
"energy_per_atom": -8.064720760227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.61571345,
"band_gap": 0.1076000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.361000Z",
"spacegroup": 2
},
{
"id": "mp-1522768",
"created_at": "2022-09-04T14:39:26.583624Z",
"structure_string": "Ba4 Tb4 Eu4 Sn4 O24\n1.0\n8.533374 0.000000 0.000000\n0.000000 8.486371 0.000000\n0.000000 0.000000 8.520416\nBa Tb Eu Sn O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.000000 Ba\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.250000 0.750000 Tb\n0.250000 0.750000 0.750000 Tb\n0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.500000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.750000 0.750000 0.750000 Sn\n0.250000 0.250000 0.750000 Sn\n0.250000 0.750000 0.250000 Sn\n0.750000 0.250000 0.250000 Sn\n0.990989 0.191222 0.285618 O\n0.009011 0.808778 0.285618 O\n0.009011 0.191222 0.714382 O\n0.990989 0.808778 0.714382 O\n0.305674 0.990719 0.203296 O\n0.305674 0.009281 0.796704 O\n0.694326 0.009281 0.203296 O\n0.694326 0.990719 0.796704 O\n0.226566 0.283743 0.990886 O\n0.773434 0.283743 0.009114 O\n0.226566 0.716257 0.009114 O\n0.773434 0.716257 0.990886 O\n0.509011 0.308778 0.214382 O\n0.490989 0.691222 0.214382 O\n0.490989 0.308778 0.785618 O\n0.509011 0.691222 0.785618 O\n0.194326 0.509281 0.296704 O\n0.194326 0.490719 0.703296 O\n0.805674 0.490719 0.296704 O\n0.805674 0.509281 0.703296 O\n0.273434 0.216257 0.509114 O\n0.726566 0.216257 0.490886 O\n0.273434 0.783743 0.490886 O\n0.726566 0.783743 0.509114 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Tb",
"Eu",
"Sn",
"O"
],
"chemical_system": "Ba-Eu-O-Sn-Tb",
"density": 7.13622309416951,
"density_atomic": 0.06482707069972012,
"volume": 617.0261831709248,
"volume_molar": 9.28954631915213,
"formula_full": "Ba4 Tb4 Eu4 Sn4 O24",
"formula_reduced": "BaTbEuSnO6",
"formula_anonymous": "ABCDE6",
"energy": -322.58840365,
"energy_per_atom": -8.06471009125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.10040365,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9355976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.265000Z",
"spacegroup": 48
},
{
"id": "mp-1027273",
"created_at": "2022-09-04T14:41:47.114873Z",
"structure_string": "Mo1 W3 S8\n1.0\n1.595508 -2.763501 0.000000\n1.595508 2.763501 0.000000\n0.000000 0.000000 35.851759\nMo W S\n1 3 8\ndirect\n0.000000 0.000000 0.093900 Mo\n0.000000 0.000000 0.469657 W\n0.333333 0.666667 0.281789 W\n0.333333 0.666667 0.657560 W\n0.000000 0.000000 0.325653 S\n0.000000 0.000000 0.701416 S\n0.333333 0.666667 0.050254 S\n0.333333 0.666667 0.425810 S\n0.333333 0.666667 0.137573 S\n0.333333 0.666667 0.513520 S\n0.000000 0.000000 0.237938 S\n0.000000 0.000000 0.613679 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-W",
"density": 4.747979589077593,
"density_atomic": 0.037956151358543355,
"volume": 316.15428778974405,
"volume_molar": 15.866046857894903,
"formula_full": "Mo1 W3 S8",
"formula_reduced": "MoW3S8",
"formula_anonymous": "AB3C8",
"energy": -96.77623601000002,
"energy_per_atom": -8.064686334166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.75223601,
"band_gap": 1.1073,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.283000Z",
"spacegroup": 156
},
{
"id": "mp-1218605",
"created_at": "2022-09-04T14:47:30.776151Z",
"structure_string": "Sr4 La8 Fe12 O36\n1.0\n5.557368 0.000000 0.000000\n0.000000 9.674241 0.000000\n0.000000 0.105338 13.709528\nSr La Fe O\n4 8 12 36\ndirect\n0.494192 0.498301 0.751415 Sr\n0.994192 0.001699 0.248585 Sr\n0.505808 0.501699 0.248585 Sr\n0.005808 0.998301 0.751415 Sr\n0.499714 0.170103 0.419267 La\n0.495782 0.837154 0.085050 La\n0.995782 0.662846 0.914950 La\n0.999714 0.329897 0.580733 La\n0.500286 0.829897 0.580733 La\n0.504218 0.162846 0.914950 La\n0.000286 0.670103 0.419267 La\n0.004218 0.337154 0.085050 La\n0.500000 0.500000 0.000000 Fe\n0.499753 0.166132 0.669000 Fe\n0.500247 0.833868 0.331000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000247 0.666132 0.669000 Fe\n0.999753 0.333868 0.331000 Fe\n0.499684 0.833329 0.832023 Fe\n0.500000 0.500000 0.500000 Fe\n0.500316 0.166671 0.167977 Fe\n0.999684 0.666671 0.167977 Fe\n0.000316 0.333329 0.832023 Fe\n0.000000 0.000000 0.500000 Fe\n0.738254 0.771110 0.232862 O\n0.747668 0.441105 0.904054 O\n0.738205 0.105707 0.567144 O\n0.247668 0.058895 0.095946 O\n0.238254 0.728890 0.767138 O\n0.238205 0.394293 0.432856 O\n0.264438 0.944638 0.910947 O\n0.256769 0.612733 0.571545 O\n0.254452 0.276802 0.237800 O\n0.754452 0.223198 0.762200 O\n0.756769 0.887267 0.428455 O\n0.764438 0.555362 0.089053 O\n0.261746 0.228890 0.767138 O\n0.261795 0.894293 0.432856 O\n0.252332 0.558895 0.095946 O\n0.752332 0.941105 0.904054 O\n0.761795 0.605707 0.567144 O\n0.761746 0.271110 0.232862 O\n0.735562 0.055362 0.089053 O\n0.745548 0.723198 0.762200 O\n0.743231 0.387267 0.428455 O\n0.245548 0.776802 0.237800 O\n0.235562 0.444638 0.910947 O\n0.243231 0.112733 0.571545 O\n0.504554 0.026047 0.275927 O\n0.495447 0.692637 0.942590 O\n0.496077 0.352006 0.601362 O\n0.995447 0.807363 0.057410 O\n0.004554 0.473953 0.724073 O\n0.996077 0.147994 0.398638 O\n0.495446 0.973953 0.724073 O\n0.503923 0.647994 0.398638 O\n0.504553 0.307363 0.057410 O\n0.004553 0.192637 0.942590 O\n0.003923 0.852006 0.601362 O\n0.995446 0.526047 0.275927 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Sr",
"La",
"Fe",
"O"
],
"chemical_system": "Fe-La-O-Sr",
"density": 6.1004782373591215,
"density_atomic": 0.08140342713636417,
"volume": 737.0697046881097,
"volume_molar": 7.397895852605714,
"formula_full": "Sr4 La8 Fe12 O36",
"formula_reduced": "SrLa2(FeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -483.87954934,
"energy_per_atom": -8.064659155666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -432.07554934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0014956,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.096000Z",
"spacegroup": 14
}
]
}