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=-formation_energy&page=1707",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=1705",
"results": [
{
"id": "mp-1323783",
"created_at": "2022-09-04T14:44:27.403632Z",
"structure_string": "Ca3 Fe2 Mo2 O12\n1.0\n5.418815 0.000000 0.000000\n0.024478 5.534898 0.000000\n0.016236 0.002997 7.762831\nCa Fe Mo O\n3 2 2 12\ndirect\n0.990711 0.951967 0.751040 Ca\n0.006556 0.043623 0.249405 Ca\n0.486178 0.552304 0.251944 Ca\n0.494034 0.010637 0.498932 Fe\n0.998310 0.503281 0.003353 Fe\n0.503346 0.009990 0.990432 Mo\n0.993605 0.496371 0.511719 Mo\n0.723916 0.710319 0.534011 O\n0.800171 0.196243 0.966453 O\n0.279345 0.292661 0.445691 O\n0.210895 0.799312 0.038756 O\n0.205413 0.783956 0.458802 O\n0.297611 0.282670 0.054019 O\n0.810196 0.199693 0.533888 O\n0.708431 0.727744 0.963168 O\n0.069442 0.513272 0.745183 O\n0.417800 0.024010 0.755837 O\n0.575923 0.978405 0.246232 O\n0.912357 0.481939 0.253805 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Mo",
"O"
],
"chemical_system": "Ca-Fe-Mo-O",
"density": 4.391900045476881,
"density_atomic": 0.08160551751002815,
"volume": 232.82739427104514,
"volume_molar": 7.379575479390797,
"formula_full": "Ca3 Fe2 Mo2 O12",
"formula_reduced": "Ca3Fe2(MoO6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -149.58892387,
"energy_per_atom": -7.873101256315789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.42892387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.837000Z",
"spacegroup": 1
},
{
"id": "mp-1112579",
"created_at": "2022-09-04T14:44:27.405333Z",
"structure_string": "Cs2 Li1 Au1 F6\n1.0\n0.000000 4.422464 4.422464\n4.422464 0.000000 4.422464\n4.422464 4.422464 0.000000\nCs Li Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Au\n0.753427 0.246573 0.246573 F\n0.246573 0.246573 0.753427 F\n0.246573 0.753427 0.753427 F\n0.246573 0.753427 0.246573 F\n0.753427 0.246573 0.753427 F\n0.753427 0.753427 0.246573 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Li",
"Au",
"F"
],
"chemical_system": "Au-Cs-F-Li",
"density": 5.603024120362086,
"density_atomic": 0.05780655461756483,
"volume": 172.99076317828926,
"volume_molar": 10.41774726039483,
"formula_full": "Cs2 Li1 Au1 F6",
"formula_reduced": "Cs2LiAuF6",
"formula_anonymous": "ABC2D6",
"energy": -41.78206498,
"energy_per_atom": -4.178206498,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.01006498,
"band_gap": 0.5297999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.000738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.340000Z",
"spacegroup": 225
},
{
"id": "mp-24620",
"created_at": "2022-09-04T14:44:27.415043Z",
"structure_string": "Mg2 Mo2 H4 O10\n1.0\n5.758041 0.000000 0.000000\n-1.675894 5.648114 0.000000\n-0.571322 -1.496485 6.829533\nMg Mo H O\n2 2 4 10\ndirect\n0.639426 0.707290 0.194701 Mg\n0.360574 0.292710 0.805299 Mg\n0.744600 0.879234 0.746112 Mo\n0.255400 0.120766 0.253888 Mo\n0.069812 0.592841 0.188605 H\n0.930188 0.407159 0.811395 H\n0.869945 0.349558 0.200101 H\n0.130055 0.650442 0.799899 H\n0.378074 0.359812 0.122039 O\n0.621926 0.640188 0.877961 O\n0.356816 0.863165 0.173542 O\n0.643184 0.136835 0.826458 O\n0.359451 0.233776 0.506307 O\n0.640549 0.766224 0.493693 O\n0.924912 0.029035 0.212522 O\n0.075088 0.970965 0.787478 O\n0.096689 0.474217 0.781437 O\n0.903311 0.525783 0.218563 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Mg",
"Mo",
"H",
"O"
],
"chemical_system": "H-Mg-Mo-O",
"density": 3.024233565927825,
"density_atomic": 0.08104071993776023,
"volume": 222.11056384770657,
"volume_molar": 7.431005998743645,
"formula_full": "Mg2 Mo2 H4 O10",
"formula_reduced": "MgMoH2O5",
"formula_anonymous": "ABC2D5",
"energy": -124.5845965,
"energy_per_atom": -6.921366472222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.3105965,
"band_gap": 3.8857,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002769,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.038000Z",
"spacegroup": 2
},
{
"id": "mp-1207029",
"created_at": "2022-09-04T14:44:27.423831Z",
"structure_string": "Np2 S1 O2\n1.0\n1.872093 -3.242560 0.000000\n1.872093 3.242560 0.000000\n0.000000 0.000000 6.363116\nNp S O\n2 1 2\ndirect\n0.333333 0.666667 0.270394 Np\n0.666667 0.333333 0.729606 Np\n0.000000 0.000000 0.000000 S\n0.333333 0.666667 0.631441 O\n0.666667 0.333333 0.368559 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Np",
"S",
"O"
],
"chemical_system": "Np-O-S",
"density": 11.565584749863136,
"density_atomic": 0.06472241708088762,
"volume": 77.25298629918579,
"volume_molar": 9.304567152480967,
"formula_full": "Np2 S1 O2",
"formula_reduced": "Np2SO2",
"formula_anonymous": "AB2C2",
"energy": -54.00307775,
"energy_per_atom": -10.80061555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.12607775000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9383215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.003000Z",
"spacegroup": 164
},
{
"id": "mp-1197860",
"created_at": "2022-09-04T14:44:27.442089Z",
"structure_string": "Nd6 Sn26 Ir8\n1.0\n9.823808 0.000000 0.000000\n0.000000 9.823808 0.000000\n0.000000 0.000000 9.823808\nNd Sn Ir\n6 26 8\ndirect\n0.500000 0.000000 0.750000 Nd\n0.000000 0.250000 0.500000 Nd\n0.750000 0.500000 0.000000 Nd\n0.500000 0.000000 0.250000 Nd\n0.000000 0.750000 0.500000 Nd\n0.250000 0.500000 0.000000 Nd\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.652521 0.194335 0.500000 Sn\n0.805665 0.500000 0.652521 Sn\n0.500000 0.347479 0.805665 Sn\n0.347479 0.805665 0.500000 Sn\n0.194335 0.500000 0.347479 Sn\n0.500000 0.652521 0.194335 Sn\n0.652521 0.805665 0.500000 Sn\n0.805665 0.500000 0.347479 Sn\n0.347479 0.194335 0.500000 Sn\n0.194335 0.500000 0.652521 Sn\n0.500000 0.652521 0.805665 Sn\n0.500000 0.347479 0.194335 Sn\n0.152521 0.000000 0.694335 Sn\n0.305665 0.152521 0.000000 Sn\n0.000000 0.305665 0.847479 Sn\n0.847479 0.000000 0.305665 Sn\n0.694335 0.847479 0.000000 Sn\n0.000000 0.694335 0.152521 Sn\n0.152521 0.000000 0.305665 Sn\n0.305665 0.847479 0.000000 Sn\n0.847479 0.000000 0.694335 Sn\n0.694335 0.152521 0.000000 Sn\n0.000000 0.305665 0.152521 Sn\n0.000000 0.694335 0.847479 Sn\n0.750000 0.250000 0.750000 Ir\n0.250000 0.750000 0.250000 Ir\n0.750000 0.750000 0.250000 Ir\n0.250000 0.250000 0.750000 Ir\n0.250000 0.750000 0.750000 Ir\n0.750000 0.250000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"Sn",
"Ir"
],
"chemical_system": "Ir-Nd-Sn",
"density": 9.615104262548044,
"density_atomic": 0.04219105582809719,
"volume": 948.0682389882726,
"volume_molar": 14.273500963181744,
"formula_full": "Nd6 Sn26 Ir8",
"formula_reduced": "Nd3Sn13Ir4",
"formula_anonymous": "A3B4C13",
"energy": -223.76451834,
"energy_per_atom": -5.5941129585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.76451834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.670000Z",
"spacegroup": 223
},
{
"id": "mp-1228856",
"created_at": "2022-09-04T14:44:27.460941Z",
"structure_string": "Al3 P3 Pd12\n1.0\n3.464379 0.000000 0.000000\n0.000000 6.660860 0.000000\n0.000000 0.020809 11.520404\nAl P Pd\n3 3 12\ndirect\n0.000000 0.502180 0.166434 Al\n0.000000 0.498364 0.834323 Al\n0.000000 0.001416 0.332135 Al\n0.500000 0.001639 0.000578 P\n0.500000 0.497242 0.499844 P\n0.000000 0.997013 0.667079 P\n0.000000 0.743857 0.998558 Pd\n0.000000 0.236259 0.505676 Pd\n0.000000 0.636590 0.630539 Pd\n0.000000 0.130477 0.127197 Pd\n0.000000 0.123698 0.863824 Pd\n0.000000 0.630139 0.373418 Pd\n0.500000 0.899110 0.505151 Pd\n0.500000 0.391716 0.998522 Pd\n0.500000 0.807199 0.798338 Pd\n0.500000 0.302990 0.304510 Pd\n0.500000 0.298144 0.694913 Pd\n0.500000 0.802166 0.198962 Pd\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Al",
"P",
"Pd"
],
"chemical_system": "Al-P-Pd",
"density": 9.062852930887365,
"density_atomic": 0.0677094198725367,
"volume": 265.8418877888052,
"volume_molar": 8.894095934268389,
"formula_full": "Al3 P3 Pd12",
"formula_reduced": "AlPPd4",
"formula_anonymous": "ABC4",
"energy": -101.55583588,
"energy_per_atom": -5.641990882222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.55583588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.431000Z",
"spacegroup": 6
},
{
"id": "mp-8406",
"created_at": "2022-09-04T14:44:27.472870Z",
"structure_string": "Li3 Nd1 As2\n1.0\n2.156404 -3.735002 0.000000\n2.156404 3.735002 0.000000\n0.000000 0.000000 6.952973\nLi Nd As\n3 1 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.355510 Li\n0.333333 0.666667 0.644490 Li\n0.000000 0.000000 0.000000 Nd\n0.333333 0.666667 0.257584 As\n0.666667 0.333333 0.742416 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Li",
"Nd",
"As"
],
"chemical_system": "As-Li-Nd",
"density": 4.668867627832761,
"density_atomic": 0.053570998889833944,
"volume": 112.0008983281924,
"volume_molar": 11.241419582980388,
"formula_full": "Li3 Nd1 As2",
"formula_reduced": "Li3NdAs2",
"formula_anonymous": "AB2C3",
"energy": -25.77705101,
"energy_per_atom": -4.296175168333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.77705101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.816000Z",
"spacegroup": 164
},
{
"id": "mp-978973",
"created_at": "2022-09-04T14:44:27.475443Z",
"structure_string": "Sm2 Zn1 Hg1\n1.0\n0.000000 3.735318 3.735318\n3.735318 0.000000 3.735318\n3.735318 3.735318 0.000000\nSm Zn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Zn",
"Hg"
],
"chemical_system": "Hg-Sm-Zn",
"density": 9.028261567856605,
"density_atomic": 0.03837489972880365,
"volume": 104.23480004555314,
"volume_molar": 15.692915949119385,
"formula_full": "Sm2 Zn1 Hg1",
"formula_reduced": "Sm2ZnHg",
"formula_anonymous": "ABC2",
"energy": -12.52836745,
"energy_per_atom": -3.1320918625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.52836745,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5545484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.542000Z",
"spacegroup": 225
},
{
"id": "mp-1184993",
"created_at": "2022-09-04T14:44:27.492627Z",
"structure_string": "La3 Ag1\n1.0\n5.019502 0.000000 0.000000\n0.000000 5.019502 0.000000\n0.000000 0.000000 5.019502\nLa Ag\n3 1\ndirect\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"La",
"Ag"
],
"chemical_system": "Ag-La",
"density": 6.887835206717009,
"density_atomic": 0.03162846364163673,
"volume": 126.46836233721675,
"volume_molar": 19.040256992035047,
"formula_full": "La3 Ag1",
"formula_reduced": "La3Ag",
"formula_anonymous": "AB3",
"energy": -17.65922919,
"energy_per_atom": -4.4148072975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.65922919,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.474000Z",
"spacegroup": 221
},
{
"id": "mp-1216470",
"created_at": "2022-09-04T14:44:27.502958Z",
"structure_string": "V5 Fe5 Si6\n1.0\n3.462091 -5.925382 0.000000\n3.462091 5.925382 0.000000\n0.000000 0.000000 4.723201\nV Fe Si\n5 5 6\ndirect\n0.992769 0.771136 0.000000 V\n0.771136 0.992769 0.000000 V\n0.769216 0.769216 0.500000 V\n0.995247 0.222682 0.500000 V\n0.222682 0.995247 0.500000 V\n0.672149 0.336106 0.250259 Fe\n0.336106 0.672149 0.250259 Fe\n0.336106 0.672149 0.749741 Fe\n0.672149 0.336106 0.749741 Fe\n0.241365 0.241365 0.000000 Fe\n0.582063 0.582063 0.000000 Si\n0.007845 0.404456 0.000000 Si\n0.404456 0.007845 0.000000 Si\n0.404730 0.404730 0.500000 Si\n0.002323 0.589622 0.500000 Si\n0.589622 0.002323 0.500000 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-V",
"density": 6.0192235892684804,
"density_atomic": 0.0825655211298561,
"volume": 193.78549037237676,
"volume_molar": 7.293771876675485,
"formula_full": "V5 Fe5 Si6",
"formula_reduced": "V5Fe5Si6",
"formula_anonymous": "A5B5C6",
"energy": -127.46124004,
"energy_per_atom": -7.9663275025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.88724004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8115465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.081000Z",
"spacegroup": 38
},
{
"id": "mp-1185636",
"created_at": "2022-09-04T14:44:27.508682Z",
"structure_string": "Mg149 Tc1\n1.0\n13.787630 -7.960296 0.000000\n0.000000 15.920591 -0.000000\n0.000000 -0.000000 15.633215\nMg Tc\n149 1\ndirect\n0.397166 0.000447 -0.000000 Mg\n0.603281 0.000447 -0.000000 Mg\n0.189771 0.001482 -0.000000 Mg\n0.811712 0.001482 -0.000000 Mg\n0.189771 0.188289 -0.000000 Mg\n0.998518 0.188289 -0.000000 Mg\n0.398220 0.199110 -0.000000 Mg\n0.800890 0.199110 -0.000000 Mg\n0.599720 0.199440 -0.000000 Mg\n0.397166 0.396719 -0.000000 Mg\n0.999553 0.396719 -0.000000 Mg\n0.198458 0.396916 -0.000000 Mg\n0.599720 0.400280 -0.000000 Mg\n0.800561 0.400280 -0.000000 Mg\n0.400206 0.599794 -0.000000 Mg\n0.199589 0.599794 -0.000000 Mg\n0.800890 0.601780 -0.000000 Mg\n0.999553 0.602834 -0.000000 Mg\n0.603281 0.602834 -0.000000 Mg\n0.400206 0.800412 -0.000000 Mg\n0.603084 0.801542 -0.000000 Mg\n0.198458 0.801543 -0.000000 Mg\n0.998518 0.810229 -0.000000 Mg\n0.811712 0.810229 -0.000000 Mg\n0.063146 0.126293 0.156780 Mg\n0.873706 0.936853 0.156780 Mg\n0.063146 0.936853 0.156780 Mg\n0.264925 0.331170 0.165550 Mg\n0.066243 0.331170 0.165550 Mg\n0.668830 0.735074 0.165550 Mg\n0.066243 0.735074 0.165550 Mg\n0.264925 0.933756 0.165550 Mg\n0.668830 0.933756 0.165550 Mg\n0.466704 0.533296 0.166013 Mg\n0.066594 0.533296 0.166013 Mg\n0.466704 0.933406 0.166013 Mg\n0.266466 0.532930 0.166328 Mg\n0.266466 0.733534 0.166328 Mg\n0.467070 0.733534 0.166328 Mg\n0.467091 0.133658 0.166763 Mg\n0.666568 0.133659 0.166763 Mg\n0.467091 0.333432 0.166763 Mg\n0.866342 0.333432 0.166763 Mg\n0.666568 0.532909 0.166763 Mg\n0.866342 0.532909 0.166763 Mg\n0.666666 0.333333 0.166689 Mg\n0.268838 0.134419 0.166888 Mg\n0.865581 0.134419 0.166888 Mg\n0.865581 0.731162 0.166888 Mg\n0.000363 0.198991 0.330754 Mg\n0.198628 0.198991 0.330754 Mg\n0.000363 0.801372 0.330754 Mg\n0.801009 0.801372 0.330754 Mg\n0.801009 0.999636 0.330754 Mg\n0.198628 0.999637 0.330754 Mg\n-0.000000 0.000000 0.332303 Mg\n0.399284 0.399449 0.332684 Mg\n0.000167 0.399450 0.332684 Mg\n0.600551 0.600716 0.332684 Mg\n0.000167 0.600716 0.332684 Mg\n0.399284 0.999834 0.332684 Mg\n0.600551 0.999834 0.332684 Mg\n0.200031 0.400061 0.333159 Mg\n0.200031 0.799969 0.333159 Mg\n0.599939 0.799969 0.333159 Mg\n0.599824 0.199648 0.333503 Mg\n0.800352 0.400177 0.333503 Mg\n0.599824 0.400177 0.333503 Mg\n0.399987 0.600013 0.333424 Mg\n0.200026 0.600013 0.333424 Mg\n0.399987 0.799974 0.333424 Mg\n0.800053 0.199946 0.333691 Mg\n0.399893 0.199947 0.333691 Mg\n0.800053 0.600107 0.333691 Mg\n0.266034 0.133017 0.500000 Mg\n0.866983 0.133017 0.500000 Mg\n0.066546 0.133091 0.500000 Mg\n0.466864 0.133627 0.500000 Mg\n0.666763 0.133627 0.500000 Mg\n0.266392 0.332656 0.500000 Mg\n0.066265 0.332657 0.500000 Mg\n0.866373 0.333237 0.500000 Mg\n0.466864 0.333237 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266416 0.532832 0.500000 Mg\n0.065933 0.532967 0.500000 Mg\n0.467033 0.532967 0.500000 Mg\n0.666763 0.533136 0.500000 Mg\n0.866373 0.533136 0.500000 Mg\n0.266416 0.733584 0.500000 Mg\n0.467167 0.733584 0.500000 Mg\n0.667344 0.733608 0.500000 Mg\n0.066265 0.733608 0.500000 Mg\n0.866983 0.733966 0.500000 Mg\n0.066546 0.933453 0.500000 Mg\n0.866908 0.933454 0.500000 Mg\n0.467033 0.934067 0.500000 Mg\n0.266392 0.933735 0.500000 Mg\n0.667344 0.933735 0.500000 Mg\n0.800053 0.199946 0.666309 Mg\n0.399893 0.199947 0.666309 Mg\n0.800053 0.600107 0.666309 Mg\n0.399987 0.600013 0.666576 Mg\n0.200026 0.600013 0.666576 Mg\n0.399987 0.799974 0.666576 Mg\n0.599824 0.199648 0.666497 Mg\n0.800352 0.400177 0.666497 Mg\n0.599824 0.400177 0.666497 Mg\n0.200031 0.400061 0.666840 Mg\n0.200031 0.799969 0.666840 Mg\n0.599939 0.799969 0.666840 Mg\n0.399284 0.399449 0.667316 Mg\n0.000167 0.399450 0.667316 Mg\n0.600551 0.600716 0.667316 Mg\n0.000167 0.600716 0.667316 Mg\n0.399284 0.999834 0.667316 Mg\n0.600551 0.999834 0.667316 Mg\n-0.000000 0.000000 0.667698 Mg\n0.000363 0.198991 0.669246 Mg\n0.198628 0.198991 0.669246 Mg\n0.000363 0.801372 0.669246 Mg\n0.801009 0.801372 0.669246 Mg\n0.801009 0.999636 0.669246 Mg\n0.198628 0.999637 0.669246 Mg\n0.268838 0.134419 0.833111 Mg\n0.865581 0.134419 0.833111 Mg\n0.865581 0.731162 0.833111 Mg\n0.666666 0.333333 0.833312 Mg\n0.467091 0.133658 0.833237 Mg\n0.666568 0.133659 0.833237 Mg\n0.467091 0.333432 0.833237 Mg\n0.866342 0.333432 0.833237 Mg\n0.666568 0.532909 0.833237 Mg\n0.866342 0.532909 0.833237 Mg\n0.266466 0.532930 0.833673 Mg\n0.266466 0.733534 0.833673 Mg\n0.467070 0.733534 0.833673 Mg\n0.466704 0.533296 0.833988 Mg\n0.066594 0.533296 0.833988 Mg\n0.466704 0.933406 0.833988 Mg\n0.264925 0.331170 0.834449 Mg\n0.066243 0.331170 0.834449 Mg\n0.668830 0.735074 0.834449 Mg\n0.066243 0.735074 0.834449 Mg\n0.264925 0.933756 0.834449 Mg\n0.668830 0.933756 0.834449 Mg\n0.063146 0.126293 0.843220 Mg\n0.873706 0.936853 0.843220 Mg\n0.063146 0.936853 0.843220 Mg\n-0.000000 0.000000 -0.000000 Tc\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Tc"
],
"chemical_system": "Mg-Tc",
"density": 1.7998243872229973,
"density_atomic": 0.04371134325235334,
"volume": 3431.603534442385,
"volume_molar": 13.777066344617035,
"formula_full": "Mg149 Tc1",
"formula_reduced": "Mg149Tc",
"formula_anonymous": "AB149",
"energy": -251.6035373,
"energy_per_atom": -1.6773569153333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.6035373,
"band_gap": 0.0977999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0122616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.955000Z",
"spacegroup": 187
},
{
"id": "mp-1048072",
"created_at": "2022-09-04T14:44:27.448226Z",
"structure_string": "Ba2 Ti4 Tl2 O12\n1.0\n3.416294 0.000000 0.000000\n-0.006038 3.454433 0.000000\n-0.634297 -1.620327 26.841071\nBa Ti Tl O\n2 4 2 12\ndirect\n0.176514 0.160506 0.331901 Ba\n0.807731 0.836651 0.673273 Ba\n0.559856 0.555429 0.091463 Ti\n0.249093 0.397798 0.799200 Ti\n0.600496 0.607177 0.210068 Ti\n0.538483 0.435067 0.905069 Ti\n0.730078 0.723376 0.449525 Tl\n0.270024 0.277412 0.553177 Tl\n0.812431 0.379006 0.758863 O\n0.065585 0.568359 0.121357 O\n0.230573 0.225492 0.454587 O\n0.531917 0.948126 0.933401 O\n0.767481 0.772941 0.543957 O\n0.586022 0.095288 0.184843 O\n0.106007 0.623021 0.244690 O\n0.303021 0.320511 0.639397 O\n0.407439 0.904413 0.814867 O\n0.555800 0.041925 0.062424 O\n0.026891 0.425315 0.872081 O\n0.686026 0.675425 0.363844 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Tl",
"O"
],
"chemical_system": "Ba-O-Ti-Tl",
"density": 5.592852789071956,
"density_atomic": 0.06313906448718541,
"volume": 316.76110760334694,
"volume_molar": 9.537899886404308,
"formula_full": "Ba2 Ti4 Tl2 O12",
"formula_reduced": "BaTi2TlO6",
"formula_anonymous": "ABC2D6",
"energy": -152.0207562,
"energy_per_atom": -7.601037809999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.7767562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0846738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.909000Z",
"spacegroup": 1
}
]
}