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=1742",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=1740",
"results": [
{
"id": "mp-1219466",
"created_at": "2022-09-04T14:45:56.661344Z",
"structure_string": "Sc4 Nb6 Si6\n1.0\n3.859229 -6.743953 0.000000\n3.859229 6.743953 0.000000\n0.000000 0.000000 5.376876\nSc Nb Si\n4 6 6\ndirect\n0.754077 0.754077 0.500000 Sc\n0.251168 0.999923 0.500000 Sc\n0.999923 0.251168 0.500000 Sc\n0.251382 0.251382 0.000000 Sc\n0.736395 0.000031 0.000000 Nb\n0.000031 0.736395 0.000000 Nb\n0.667429 0.334032 0.251001 Nb\n0.334032 0.667429 0.251001 Nb\n0.334032 0.667429 0.748999 Nb\n0.667429 0.334032 0.748999 Nb\n0.395788 0.395788 0.500000 Si\n0.605856 0.999848 0.500000 Si\n0.999848 0.605856 0.500000 Si\n0.612314 0.612314 0.000000 Si\n0.390848 0.999442 0.000000 Si\n0.999442 0.390848 0.000000 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sc",
"Nb",
"Si"
],
"chemical_system": "Nb-Sc-Si",
"density": 5.373958290765808,
"density_atomic": 0.05716693147690141,
"volume": 279.88208544068664,
"volume_molar": 10.53430821703851,
"formula_full": "Sc4 Nb6 Si6",
"formula_reduced": "Sc2(NbSi)3",
"formula_anonymous": "A2B3C3",
"energy": -129.25451635000002,
"energy_per_atom": -8.078407271875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.68051635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.981000Z",
"spacegroup": 38
},
{
"id": "mp-1271821",
"created_at": "2022-09-04T14:41:00.919081Z",
"structure_string": "Fe12 O16\n1.0\n5.242218 -0.012104 -3.013291\n5.266867 0.032227 9.082693\n-1.742488 -4.936973 3.002311\nFe O\n12 16\ndirect\n0.500017 0.000004 0.500010 Fe\n0.999998 0.000005 0.499999 Fe\n0.000004 0.500003 0.000006 Fe\n0.253617 0.250819 0.504039 Fe\n0.746381 0.749179 0.495962 Fe\n0.935544 0.190388 0.875913 Fe\n0.433050 0.691208 0.872014 Fe\n0.064454 0.809611 0.124086 Fe\n0.566946 0.308794 0.127983 Fe\n0.999996 0.500000 0.499993 Fe\n0.500013 0.499994 0.500008 Fe\n0.499999 0.999998 0.000001 Fe\n0.876601 0.383862 0.754695 O\n0.358490 0.883045 0.740627 O\n0.123399 0.616138 0.245303 O\n0.641508 0.116956 0.259369 O\n0.892824 0.375683 0.245921 O\n0.392386 0.870579 0.269147 O\n0.630900 0.631938 0.260000 O\n0.122187 0.123178 0.266804 O\n0.369097 0.368062 0.739997 O\n0.877810 0.876821 0.733193 O\n0.646517 0.626045 0.755094 O\n0.119754 0.126189 0.728062 O\n0.107174 0.624317 0.754078 O\n0.607611 0.129420 0.730852 O\n0.353480 0.373954 0.244906 O\n0.880243 0.873810 0.271938 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.895509829492855,
"density_atomic": 0.08913221942288219,
"volume": 314.14005150209226,
"volume_molar": 6.756412887497318,
"formula_full": "Fe12 O16",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -226.19411795,
"energy_per_atom": -8.078361355357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.13011795,
"band_gap": 1.0229000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9993934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.496000Z",
"spacegroup": 15
},
{
"id": "mp-972112",
"created_at": "2022-09-04T14:39:09.636608Z",
"structure_string": "Sr4 Mg2 U2 O12\n1.0\n5.876014 0.000000 0.000000\n0.000000 5.851471 0.000000\n0.000000 5.806781 8.260353\nSr Mg U O\n4 2 2 12\ndirect\n0.031674 0.261377 0.747793 Sr\n0.531674 0.738623 0.752207 Sr\n0.468326 0.261377 0.247793 Sr\n0.968326 0.738623 0.252207 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.720972 0.259045 0.456089 O\n0.784943 0.679657 0.540166 O\n0.279028 0.740955 0.543911 O\n0.980997 0.832399 0.746952 O\n0.480997 0.167601 0.753048 O\n0.779028 0.259045 0.956089 O\n0.284943 0.320343 0.959834 O\n0.715057 0.679657 0.040166 O\n0.220972 0.740955 0.043911 O\n0.519003 0.832399 0.246952 O\n0.019003 0.167601 0.253048 O\n0.215057 0.320343 0.459834 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"U",
"O"
],
"chemical_system": "Mg-O-Sr-U",
"density": 6.239133278427522,
"density_atomic": 0.07041797141238089,
"volume": 284.0184060809738,
"volume_molar": 8.551994099252322,
"formula_full": "Sr4 Mg2 U2 O12",
"formula_reduced": "Sr2MgUO6",
"formula_anonymous": "ABC2D6",
"energy": -161.56712993,
"energy_per_atom": -8.0783564965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.32312993,
"band_gap": 2.1157,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.105000Z",
"spacegroup": 14
},
{
"id": "mp-1226778",
"created_at": "2022-09-04T14:47:19.056186Z",
"structure_string": "Ce2 Si4 Os1 Ru3\n1.0\n4.205094 0.000000 0.000000\n0.000000 4.205094 0.000000\n0.000000 0.000000 9.690076\nCe Si Os Ru\n2 4 1 3\ndirect\n0.500000 0.000000 0.750429 Ce\n0.000000 0.500000 0.249571 Ce\n0.000000 0.500000 0.881279 Si\n0.500000 0.000000 0.382631 Si\n0.500000 0.000000 0.118721 Si\n0.000000 0.500000 0.617369 Si\n0.500000 0.500000 0.000000 Os\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ce",
"Si",
"Os",
"Ru"
],
"chemical_system": "Ce-Os-Ru-Si",
"density": 8.586399314615386,
"density_atomic": 0.058360821964495754,
"volume": 171.34782656220256,
"volume_molar": 10.31880730477651,
"formula_full": "Ce2 Si4 Os1 Ru3",
"formula_reduced": "Ce2Si4OsRu3",
"formula_anonymous": "AB2C3D4",
"energy": -80.78351921,
"energy_per_atom": -8.078351921,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.06751921,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0726095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.107000Z",
"spacegroup": 115
},
{
"id": "mp-1223350",
"created_at": "2022-09-04T14:45:58.787927Z",
"structure_string": "La8 Ga4 Fe4 O24\n1.0\n0.000422 -7.905279 0.004805\n-5.597422 0.003735 -5.583240\n5.601004 0.003135 -5.586823\nLa Ga Fe O\n8 4 4 24\ndirect\n0.750344 0.480881 0.011285 La\n0.750336 0.980898 0.511272 La\n0.749645 0.488758 0.519073 La\n0.749662 0.988770 0.019060 La\n0.249653 0.519112 0.988721 La\n0.249646 0.019099 0.488710 La\n0.250332 0.511253 0.480940 La\n0.250353 0.011222 0.980914 La\n0.000001 0.249997 0.249999 Ga\n0.000000 0.749998 0.750002 Ga\n0.500006 0.250002 0.750000 Ga\n0.499997 0.749998 0.250002 Ga\n0.500001 0.749997 0.750000 Fe\n0.000002 0.750001 0.249999 Fe\n0.499998 0.249998 0.250001 Fe\n0.999997 0.250000 0.750001 Fe\n0.748593 0.717965 0.201631 O\n0.748580 0.217962 0.701631 O\n0.751421 0.298367 0.282014 O\n0.751428 0.798373 0.782011 O\n0.251414 0.282040 0.798377 O\n0.251408 0.782041 0.298377 O\n0.248573 0.701634 0.717983 O\n0.248580 0.201626 0.217992 O\n0.543255 0.498061 0.781905 O\n0.543263 0.998054 0.281900 O\n0.956674 0.218058 0.001887 O\n0.956672 0.718060 0.501897 O\n0.456739 0.501945 0.218101 O\n0.456744 0.001939 0.718095 O\n0.043336 0.781946 0.998102 O\n0.043330 0.281941 0.498112 O\n0.043090 0.499038 0.217662 O\n0.043081 0.999039 0.717666 O\n0.456835 0.782374 0.000922 O\n0.456839 0.282379 0.500929 O\n0.956918 0.500958 0.782334 O\n0.956921 0.000963 0.282336 O\n0.543165 0.217627 0.999076 O\n0.543166 0.717627 0.499079 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"La",
"Ga",
"Fe",
"O"
],
"chemical_system": "Fe-Ga-La-O",
"density": 6.708672262054564,
"density_atomic": 0.08090221012667899,
"volume": 494.4240699650462,
"volume_molar": 7.443728361153992,
"formula_full": "La8 Ga4 Fe4 O24",
"formula_reduced": "La2GaFeO6",
"formula_anonymous": "ABC2D6",
"energy": -323.13284349,
"energy_per_atom": -8.07832108725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.62084349,
"band_gap": 2.307899999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.733000Z",
"spacegroup": 14
},
{
"id": "mp-581206",
"created_at": "2022-09-04T14:43:03.984458Z",
"structure_string": "Ba5 Eu8 Zn4 O21\n1.0\n-7.084719 7.084719 2.919047\n7.084719 -7.084719 2.919047\n7.084719 7.084719 -2.919047\nBa Eu Zn O\n5 8 4 21\ndirect\n0.468113 0.861752 0.329865 Ba\n0.861752 0.531887 0.393639 Ba\n0.000000 0.000000 0.000000 Ba\n0.138248 0.468113 0.606361 Ba\n0.531887 0.138248 0.670135 Ba\n0.410220 0.358287 0.768507 Eu\n0.250377 0.165711 0.416088 Eu\n0.641713 0.410220 0.051933 Eu\n0.589780 0.641713 0.231493 Eu\n0.358287 0.589780 0.948067 Eu\n0.165711 0.749623 0.915334 Eu\n0.749623 0.834289 0.583912 Eu\n0.834289 0.250377 0.084666 Eu\n0.252710 0.957866 0.210576 Zn\n0.042134 0.252710 0.294844 Zn\n0.957866 0.747290 0.705156 Zn\n0.747290 0.042134 0.789424 Zn\n0.610355 0.495665 0.592907 O\n0.575162 0.710392 0.775991 O\n0.799171 0.575162 0.864770 O\n0.289608 0.065599 0.864770 O\n0.200829 0.424838 0.135230 O\n0.504335 0.097242 0.114690 O\n0.424838 0.289608 0.224009 O\n0.031215 0.625232 0.656447 O\n0.625232 0.968785 0.594016 O\n0.017448 0.610355 0.114690 O\n0.374768 0.031215 0.405984 O\n0.710392 0.934401 0.135230 O\n0.097242 0.982552 0.592907 O\n0.934401 0.799171 0.224009 O\n0.389645 0.504335 0.407093 O\n0.495665 0.902758 0.885310 O\n0.968785 0.374768 0.343553 O\n0.065599 0.200829 0.775991 O\n0.902758 0.017448 0.407093 O\n0.500000 0.500000 0.000000 O\n0.982552 0.389645 0.885310 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ba",
"Eu",
"Zn",
"O"
],
"chemical_system": "Ba-Eu-O-Zn",
"density": 7.083332456310573,
"density_atomic": 0.06483914187255033,
"volume": 586.0657452051707,
"volume_molar": 9.287816874315352,
"formula_full": "Ba5 Eu8 Zn4 O21",
"formula_reduced": "Ba5Eu8Zn4O21",
"formula_anonymous": "A4B5C8D21",
"energy": -306.9749543000001,
"energy_per_atom": -8.078288271052633,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.5479543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.874000Z",
"spacegroup": 87
},
{
"id": "mp-1219497",
"created_at": "2022-09-04T14:46:38.883247Z",
"structure_string": "Sc1 Fe10 Si2\n1.0\n0.000000 0.000000 4.726176\n-4.095246 4.130784 2.363088\n-4.095246 -4.130784 -2.363088\nSc Fe Si\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.639829 0.360171 0.639829 Fe\n0.360171 0.639829 0.360171 Fe\n0.000000 0.350162 0.350162 Fe\n0.000000 0.649838 0.649838 Fe\n0.500000 0.801231 0.801231 Fe\n0.500000 0.198769 0.198769 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.732818 0.767182 0.232818 Si\n0.267182 0.232818 0.767182 Si\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Sc",
"Fe",
"Si"
],
"chemical_system": "Fe-Sc-Si",
"density": 6.8495521320560275,
"density_atomic": 0.08130008229486138,
"volume": 159.90143715785234,
"volume_molar": 7.407299709929855,
"formula_full": "Sc1 Fe10 Si2",
"formula_reduced": "Sc(Fe5Si)2",
"formula_anonymous": "AB2C10",
"energy": -105.01759741000002,
"energy_per_atom": -8.078276723846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.15959741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.2243267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.972000Z",
"spacegroup": 71
},
{
"id": "mp-1282829",
"created_at": "2022-09-04T14:43:36.753292Z",
"structure_string": "Li6 Cr10 O16\n1.0\n-5.255389 -1.571056 2.576891\n-5.312647 4.683039 -7.859126\n-3.558818 -4.188720 -2.634351\nLi Cr O\n6 10 16\ndirect\n0.250078 0.249994 0.999907 Li\n0.749789 0.750002 0.000203 Li\n0.002702 0.500544 0.998651 Li\n0.497354 0.999420 0.001322 Li\n0.499181 0.500527 0.501414 Li\n0.000788 0.999505 0.498606 Li\n0.249979 0.750000 0.500049 Cr\n0.750077 0.250007 0.999926 Cr\n0.499818 0.999486 0.503387 Cr\n0.000155 0.500492 0.496608 Cr\n0.250080 0.250002 0.499969 Cr\n0.749993 0.249999 0.499996 Cr\n0.995346 0.001904 0.998523 Cr\n0.504653 0.498100 0.001545 Cr\n0.249959 0.750004 0.000070 Cr\n0.749896 0.749988 0.499994 Cr\n0.885550 0.631386 0.260412 O\n0.387910 0.130920 0.262953 O\n0.112188 0.369106 0.736949 O\n0.614413 0.868604 0.739589 O\n0.630892 0.879910 0.267103 O\n0.138148 0.381445 0.263341 O\n0.390360 0.631359 0.766628 O\n0.885023 0.134295 0.758130 O\n0.154221 0.866863 0.732773 O\n0.653103 0.367338 0.733856 O\n0.847003 0.132675 0.265983 O\n0.345630 0.633232 0.267294 O\n0.615132 0.365708 0.241817 O\n0.109606 0.868631 0.233377 O\n0.362008 0.118551 0.736596 O\n0.868967 0.620005 0.733026 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 4.293959154595741,
"density_atomic": 0.10120903596064239,
"volume": 316.17730271083684,
"volume_molar": 5.95020069388059,
"formula_full": "Li6 Cr10 O16",
"formula_reduced": "Li3Cr5O8",
"formula_anonymous": "A3B5C8",
"energy": -258.50375132,
"energy_per_atom": -8.07824222875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.52175132,
"band_gap": 0.5731999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0005799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.161000Z",
"spacegroup": 12
},
{
"id": "mp-1222567",
"created_at": "2022-09-04T14:42:11.365131Z",
"structure_string": "Li2 Nb2 W2 O14\n1.0\n-3.726101 3.772046 5.226244\n3.726101 -3.772046 5.226244\n3.726101 3.772046 -5.226244\nLi Nb W O\n2 2 2 14\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.962614 0.712614 0.250000 O\n0.037386 0.287386 0.750000 O\n0.559010 0.940223 0.244924 O\n0.195299 0.940223 0.881213 O\n0.556038 0.306038 0.250000 O\n0.195299 0.314086 0.255076 O\n0.559010 0.314086 0.618787 O\n0.177060 0.927060 0.250000 O\n0.440990 0.059777 0.755076 O\n0.804701 0.059777 0.118787 O\n0.443962 0.693962 0.750000 O\n0.804701 0.685914 0.744924 O\n0.440990 0.685914 0.381213 O\n0.822940 0.072940 0.750000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Nb",
"W",
"O"
],
"chemical_system": "Li-Nb-O-W",
"density": 4.47244909456455,
"density_atomic": 0.0680688979468624,
"volume": 293.8199471895797,
"volume_molar": 8.847125400357076,
"formula_full": "Li2 Nb2 W2 O14",
"formula_reduced": "LiNbWO7",
"formula_anonymous": "ABCD7",
"energy": -161.56483504,
"energy_per_atom": -8.078241752,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.07083504,
"band_gap": 0.1581,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9907826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.129000Z",
"spacegroup": 74
},
{
"id": "mp-771322",
"created_at": "2022-09-04T14:44:23.256724Z",
"structure_string": "Li4 Cr8 O16\n1.0\n2.892023 -5.009130 0.000000\n2.892023 5.009130 0.000000\n0.000000 0.000000 9.376580\nLi Cr O\n4 8 16\ndirect\n0.333333 0.666667 0.894663 Li\n0.000000 0.000000 0.996972 Li\n0.000000 0.000000 0.496972 Li\n0.666667 0.333333 0.394663 Li\n0.170710 0.829290 0.211793 Cr\n0.333333 0.666667 0.486759 Cr\n0.170710 0.341420 0.211793 Cr\n0.658580 0.829290 0.211793 Cr\n0.341420 0.170710 0.711793 Cr\n0.666667 0.333333 0.986759 Cr\n0.829290 0.658580 0.711793 Cr\n0.829290 0.170710 0.711793 Cr\n0.168592 0.831408 0.603180 O\n0.043057 0.521529 0.341638 O\n0.333333 0.666667 0.100879 O\n0.000000 0.000000 0.308245 O\n0.000000 0.000000 0.808245 O\n0.168592 0.337184 0.603180 O\n0.478471 0.956943 0.341638 O\n0.478471 0.521529 0.341638 O\n0.337184 0.168592 0.103180 O\n0.662816 0.831408 0.603180 O\n0.521529 0.478471 0.841638 O\n0.521529 0.043057 0.841638 O\n0.666667 0.333333 0.600879 O\n0.831408 0.662816 0.103180 O\n0.956943 0.478471 0.841638 O\n0.831408 0.168592 0.103180 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 4.276976525670998,
"density_atomic": 0.10306697432124698,
"volume": 271.6680118378897,
"volume_molar": 5.842939311703994,
"formula_full": "Li4 Cr8 O16",
"formula_reduced": "LiCr2O4",
"formula_anonymous": "AB2C4",
"energy": -226.19037476,
"energy_per_atom": -8.07822767,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.20637476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.001534,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.492000Z",
"spacegroup": 186
},
{
"id": "mp-1226767",
"created_at": "2022-09-04T14:45:27.621072Z",
"structure_string": "Ce2 Co1 Ru3\n1.0\n4.557587 -2.644109 0.000000\n4.557587 2.644109 0.000000\n3.023593 0.000000 4.315183\nCe Co Ru\n2 1 3\ndirect\n0.624891 0.624891 0.624891 Ce\n0.375109 0.375109 0.375109 Ce\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Co",
"Ru"
],
"chemical_system": "Ce-Co-Ru",
"density": 10.256385217595247,
"density_atomic": 0.057690953173078166,
"volume": 104.00244180399392,
"volume_molar": 10.43862239878933,
"formula_full": "Ce2 Co1 Ru3",
"formula_reduced": "Ce2CoRu3",
"formula_anonymous": "AB2C3",
"energy": -48.46934465999999,
"energy_per_atom": -8.078224109999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.46934465999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.198000Z",
"spacegroup": 166
},
{
"id": "mp-1200592",
"created_at": "2022-09-04T14:40:43.313241Z",
"structure_string": "Cs4 Th4 Mo8 Cl4 O32\n1.0\n10.191819 0.000000 0.000000\n0.000000 9.817978 0.000000\n0.000000 1.061822 10.293966\nCs Th Mo Cl O\n4 4 8 4 32\ndirect\n0.276287 0.994302 0.517422 Cs\n0.776287 0.505698 0.482578 Cs\n0.723713 0.005698 0.482578 Cs\n0.223713 0.494302 0.517422 Cs\n0.465539 0.696257 0.168516 Th\n0.965539 0.803743 0.831484 Th\n0.534461 0.303743 0.831484 Th\n0.034461 0.196257 0.168516 Th\n0.777299 0.504492 0.082421 Mo\n0.277299 0.995508 0.917579 Mo\n0.222701 0.495508 0.917579 Mo\n0.722701 0.004492 0.082421 Mo\n0.090918 0.789566 0.206947 Mo\n0.590918 0.710434 0.793053 Mo\n0.909082 0.210434 0.793053 Mo\n0.409082 0.289566 0.206947 Mo\n0.004844 0.772120 0.564110 Cl\n0.504844 0.727880 0.435890 Cl\n0.995156 0.227880 0.435890 Cl\n0.495156 0.272120 0.564110 Cl\n0.329762 0.595138 0.007267 O\n0.829762 0.904862 0.992733 O\n0.670238 0.404862 0.992733 O\n0.170238 0.095138 0.007267 O\n0.370089 0.883803 0.032773 O\n0.870089 0.616197 0.967227 O\n0.629911 0.116197 0.967227 O\n0.129911 0.383803 0.032773 O\n0.085388 0.798145 0.032123 O\n0.585388 0.701855 0.967877 O\n0.914612 0.201855 0.967877 O\n0.414612 0.298145 0.032123 O\n0.612490 0.889960 0.174964 O\n0.112490 0.610040 0.825036 O\n0.387510 0.110040 0.825036 O\n0.887510 0.389960 0.174964 O\n0.680511 0.587862 0.198110 O\n0.180511 0.912138 0.801890 O\n0.319489 0.412138 0.801890 O\n0.819489 0.087862 0.198110 O\n0.071094 0.962536 0.253812 O\n0.571094 0.537464 0.746188 O\n0.928906 0.037464 0.746188 O\n0.428906 0.462536 0.253812 O\n0.249677 0.719374 0.261889 O\n0.749677 0.780626 0.738111 O\n0.750323 0.280626 0.738111 O\n0.250323 0.219374 0.261889 O\n0.466396 0.820291 0.731164 O\n0.966396 0.679709 0.268836 O\n0.533604 0.179709 0.268836 O\n0.033604 0.320291 0.731164 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Cs",
"Th",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-Mo-O-Th",
"density": 4.644606878027654,
"density_atomic": 0.05048319783279897,
"volume": 1030.0456831642223,
"volume_molar": 11.929000179317901,
"formula_full": "Cs4 Th4 Mo8 Cl4 O32",
"formula_reduced": "CsThMo2ClO8",
"formula_anonymous": "ABCD2E8",
"energy": -420.06764146,
"energy_per_atom": -8.078223874230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.01164146,
"band_gap": 3.2972,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.738000Z",
"spacegroup": 14
}
]
}