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_above_hull&page=9",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=7",
"results": [
{
"id": "mp-1222349",
"created_at": "2022-09-04T14:46:03.237208Z",
"structure_string": "Li2 Ge2 Rh2 O8\n1.0\n-2.932987 3.074524 4.233753\n2.932987 -3.074524 4.233753\n2.932987 3.074524 -4.233753\nLi Ge Rh O\n2 2 2 8\ndirect\n0.125708 0.875708 0.250000 Li\n0.874292 0.124292 0.750000 Li\n0.500000 0.500000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.721393 0.256014 0.465380 O\n0.290634 0.256014 0.034620 O\n0.725430 0.243167 0.017737 O\n0.725430 0.707693 0.482263 O\n0.278607 0.743986 0.534620 O\n0.709366 0.743986 0.965380 O\n0.274570 0.756833 0.982263 O\n0.274570 0.292307 0.517737 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ge",
"Rh",
"O"
],
"chemical_system": "Ge-Li-O-Rh",
"density": 5.360366300721316,
"density_atomic": 0.09167575628400325,
"volume": 152.71212987465583,
"volume_molar": 6.568956727604133,
"formula_full": "Li2 Ge2 Rh2 O8",
"formula_reduced": "LiGeRhO4",
"formula_anonymous": "ABCD4",
"energy": -93.86140207,
"energy_per_atom": -6.704385862142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.36540207,
"band_gap": 1.6894999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.500000Z",
"spacegroup": 74
},
{
"id": "mp-554027",
"created_at": "2022-09-04T14:46:03.239069Z",
"structure_string": "Y14 C6 I12 O2\n1.0\n3.861925 0.000000 0.000000\n0.000000 11.529094 0.000000\n0.000000 0.000000 22.651319\nY C I O\n14 6 12 2\ndirect\n0.500000 0.637211 0.969478 Y\n0.000000 0.701956 0.664831 Y\n0.500000 0.516226 0.750000 Y\n0.000000 0.437614 0.605008 Y\n0.000000 0.298044 0.164831 Y\n0.500000 0.483774 0.250000 Y\n0.500000 0.362789 0.469478 Y\n0.000000 0.437614 0.894992 Y\n0.000000 0.562386 0.105008 Y\n0.000000 0.701956 0.835169 Y\n0.500000 0.637211 0.530522 Y\n0.500000 0.362789 0.030522 Y\n0.000000 0.298044 0.335169 Y\n0.000000 0.562386 0.394992 Y\n0.500000 0.423954 0.136563 C\n0.500000 0.576046 0.636563 C\n0.000000 0.500000 0.000000 C\n0.500000 0.576046 0.863437 C\n0.000000 0.500000 0.500000 C\n0.500000 0.423954 0.363437 C\n0.500000 0.129959 0.250000 I\n0.000000 0.692901 0.250000 I\n0.000000 0.142607 0.058078 I\n0.500000 0.227952 0.908131 I\n0.500000 0.772048 0.408131 I\n0.000000 0.857393 0.941922 I\n0.000000 0.142607 0.441922 I\n0.500000 0.772048 0.091869 I\n0.000000 0.857393 0.558078 I\n0.000000 0.307099 0.750000 I\n0.500000 0.227952 0.591869 I\n0.500000 0.870041 0.750000 I\n0.000000 0.612812 0.750000 O\n0.000000 0.387188 0.250000 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Y",
"C",
"I",
"O"
],
"chemical_system": "C-I-O-Y",
"density": 4.728030935933284,
"density_atomic": 0.03371214647589942,
"volume": 1008.5385700464478,
"volume_molar": 17.863415384437733,
"formula_full": "Y14 C6 I12 O2",
"formula_reduced": "Y7C3I6O",
"formula_anonymous": "AB3C6D7",
"energy": -218.76482797,
"energy_per_atom": -6.4342596461764705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.39082797,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0105424,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.460000Z",
"spacegroup": 51
},
{
"id": "mp-1042759",
"created_at": "2022-09-04T14:46:03.241211Z",
"structure_string": "Mg8 Bi8 W8 O40\n1.0\n5.135380 0.000000 0.000000\n0.000000 10.192246 0.000000\n0.000000 0.000000 18.305672\nMg Bi W O\n8 8 8 40\ndirect\n0.519018 0.361215 0.556857 Mg\n0.019018 0.138785 0.556857 Mg\n0.019018 0.638785 0.943143 Mg\n0.980982 0.361215 0.056857 Mg\n0.480982 0.138785 0.056857 Mg\n0.980982 0.861215 0.443143 Mg\n0.480982 0.638785 0.443143 Mg\n0.519018 0.861215 0.943143 Mg\n0.952185 0.847167 0.789914 Bi\n0.047815 0.152833 0.210086 Bi\n0.547815 0.347167 0.210086 Bi\n0.047815 0.652833 0.289914 Bi\n0.452185 0.152833 0.710086 Bi\n0.452185 0.652833 0.789914 Bi\n0.547815 0.847167 0.289914 Bi\n0.952185 0.347167 0.710086 Bi\n0.994907 0.380831 0.423418 W\n0.505093 0.880831 0.576582 W\n0.005093 0.619169 0.576582 W\n0.494907 0.119169 0.423418 W\n0.005093 0.119169 0.923418 W\n0.994907 0.880831 0.076582 W\n0.505093 0.380831 0.923418 W\n0.494907 0.619169 0.076582 W\n0.864938 0.318656 0.339985 O\n0.259190 0.017786 0.967002 O\n0.240810 0.517786 0.032998 O\n0.249015 0.780568 0.871994 O\n0.250985 0.280568 0.128006 O\n0.864938 0.818656 0.160015 O\n0.250985 0.780568 0.371994 O\n0.635062 0.818656 0.660015 O\n0.259190 0.517786 0.532998 O\n0.135062 0.681344 0.660015 O\n0.635062 0.318656 0.839985 O\n0.731887 0.227991 0.476935 O\n0.759189 0.982214 0.532998 O\n0.750985 0.719432 0.371994 O\n0.212513 0.010128 0.115054 O\n0.759189 0.482214 0.967002 O\n0.135062 0.181344 0.839985 O\n0.749015 0.219432 0.628006 O\n0.231887 0.772009 0.023065 O\n0.240810 0.017786 0.467002 O\n0.268113 0.772009 0.523065 O\n0.787487 0.989872 0.884946 O\n0.750985 0.219432 0.128006 O\n0.712513 0.989872 0.384946 O\n0.268113 0.272009 0.976935 O\n0.231887 0.272009 0.476935 O\n0.740811 0.482214 0.467002 O\n0.740811 0.982214 0.032998 O\n0.712513 0.489872 0.115054 O\n0.768113 0.727991 0.523065 O\n0.768113 0.227991 0.976935 O\n0.731887 0.727991 0.023065 O\n0.787487 0.489872 0.615054 O\n0.749015 0.719432 0.871994 O\n0.249015 0.280568 0.628006 O\n0.212513 0.510128 0.384946 O\n0.287487 0.510128 0.884946 O\n0.364938 0.181344 0.339985 O\n0.287487 0.010128 0.615054 O\n0.364938 0.681344 0.160015 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-Mg-O-W",
"density": 6.89246005730305,
"density_atomic": 0.066796209001406,
"volume": 958.1382080928105,
"volume_molar": 9.015692432295431,
"formula_full": "Mg8 Bi8 W8 O40",
"formula_reduced": "MgBiWO5",
"formula_anonymous": "ABCD5",
"energy": -475.71317942,
"energy_per_atom": -7.4330184284375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.72917942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.289000Z",
"spacegroup": 61
},
{
"id": "mp-754912",
"created_at": "2022-09-04T14:46:03.242557Z",
"structure_string": "Li1 Cu1 O2\n1.0\n1.484231 -2.570763 0.000000\n1.484231 2.570763 0.000000\n0.000000 0.000000 5.090450\nLi Cu O\n1 1 2\ndirect\n0.000000 0.000000 0.596475 Li\n0.333333 0.666667 0.027457 Cu\n0.666667 0.333333 0.799763 O\n0.000000 0.000000 0.225305 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O",
"density": 4.380897403701494,
"density_atomic": 0.10296989760269668,
"volume": 38.84630453293997,
"volume_molar": 5.848447847579764,
"formula_full": "Li1 Cu1 O2",
"formula_reduced": "LiCuO2",
"formula_anonymous": "ABC2",
"energy": -21.27833877,
"energy_per_atom": -5.3195846925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.90433877,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9996067,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.107000Z",
"spacegroup": 156
},
{
"id": "mp-1022607",
"created_at": "2022-09-04T14:46:03.249735Z",
"structure_string": "Mg12 Zn2 Cd2\n1.0\n5.038068 0.000000 0.000000\n0.000000 6.238523 0.000000\n0.000000 0.000000 10.864035\nMg Zn Cd\n12 2 2\ndirect\n0.000000 0.250142 0.084490 Mg\n0.000000 0.749858 0.084490 Mg\n0.000000 0.000000 0.332394 Mg\n0.500000 0.745401 0.413307 Mg\n0.500000 0.254599 0.413307 Mg\n0.500000 0.000000 0.167299 Mg\n0.000000 0.750142 0.584490 Mg\n0.000000 0.249858 0.584490 Mg\n0.000000 0.500000 0.832394 Mg\n0.500000 0.245401 0.913307 Mg\n0.500000 0.754599 0.913307 Mg\n0.500000 0.500000 0.667299 Mg\n0.000000 0.500000 0.338076 Zn\n0.000000 0.000000 0.838076 Zn\n0.500000 0.500000 0.166637 Cd\n0.500000 0.000000 0.666637 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Cd"
],
"chemical_system": "Cd-Mg-Zn",
"density": 3.1478769162319638,
"density_atomic": 0.04685792156033922,
"volume": 341.45774006208757,
"volume_molar": 12.851916089033642,
"formula_full": "Mg12 Zn2 Cd2",
"formula_reduced": "Mg6ZnCd",
"formula_anonymous": "ABC6",
"energy": -23.97190518,
"energy_per_atom": -1.49824407375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.97190518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.909000Z",
"spacegroup": 38
},
{
"id": "mp-1177775",
"created_at": "2022-09-04T14:46:03.269098Z",
"structure_string": "Li12 V6 Si12 O42\n1.0\n-8.571212 0.000000 0.000000\n4.277116 7.443026 0.000000\n-0.027039 -0.252205 -12.974546\nLi V Si O\n12 6 12 42\ndirect\n0.970789 0.310624 0.896556 Li\n0.697304 0.665719 0.899047 Li\n0.332227 0.026984 0.899118 Li\n0.335067 0.031967 0.564330 Li\n0.659288 0.975037 0.394393 Li\n0.311150 0.329372 0.393923 Li\n0.333451 0.657712 0.229593 Li\n0.336513 0.664387 0.723091 Li\n0.988380 0.003944 0.454532 Li\n0.006717 0.019642 0.966828 Li\n0.023577 0.691460 0.393861 Li\n0.027304 0.692336 0.069472 Li\n0.996630 0.999264 0.726952 V\n0.675636 0.341274 0.514379 V\n0.667744 0.329867 0.955443 V\n0.995437 0.001199 0.224575 V\n0.341506 0.668530 0.013594 V\n0.336882 0.665955 0.456842 V\n0.969909 0.324654 0.121809 Si\n0.961978 0.323181 0.345716 Si\n0.675867 0.639757 0.347330 Si\n0.669488 0.637008 0.125383 Si\n0.360924 0.033749 0.120961 Si\n0.351777 0.026953 0.342333 Si\n0.647085 0.975694 0.620058 Si\n0.642387 0.965323 0.847334 Si\n0.333382 0.358706 0.619524 Si\n0.327866 0.360644 0.848572 Si\n0.028468 0.674136 0.846381 Si\n0.029702 0.669942 0.621259 Si\n0.862700 0.058927 0.840735 O\n0.864052 0.055778 0.631266 O\n0.871656 0.309522 0.232283 O\n0.820172 0.262906 0.028682 O\n0.791334 0.240874 0.424970 O\n0.880583 0.465701 0.598141 O\n0.876666 0.466951 0.867309 O\n0.938606 0.803523 0.838071 O\n0.952351 0.808867 0.638364 O\n0.581114 0.113362 0.869274 O\n0.585084 0.119772 0.596030 O\n0.764019 0.560767 0.427967 O\n0.757599 0.571388 0.034228 O\n0.685020 0.553667 0.234248 O\n0.442581 0.124928 0.233621 O\n0.796774 0.861076 0.343366 O\n0.802958 0.857290 0.140376 O\n0.452331 0.184043 0.032896 O\n0.422926 0.181302 0.432745 O\n0.537013 0.406132 0.593753 O\n0.532997 0.414837 0.875363 O\n0.461556 0.580071 0.362991 O\n0.464182 0.594977 0.106618 O\n0.557324 0.792248 0.923685 O\n0.556593 0.815652 0.530378 O\n0.198796 0.141918 0.626379 O\n0.195036 0.142122 0.840333 O\n0.558220 0.874698 0.731093 O\n0.328469 0.445623 0.733908 O\n0.269223 0.459470 0.537752 O\n0.240575 0.454709 0.923562 O\n0.400362 0.865574 0.100233 O\n0.403128 0.867004 0.359763 O\n0.052813 0.188213 0.125026 O\n0.057078 0.195571 0.341727 O\n0.120584 0.533308 0.366750 O\n0.124908 0.535746 0.106394 O\n0.189931 0.760592 0.932897 O\n0.193445 0.759087 0.536439 O\n0.127991 0.679323 0.734473 O\n0.140326 0.943713 0.124295 O\n0.130558 0.934176 0.332452 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.8044922561862955,
"density_atomic": 0.08698583829242854,
"volume": 827.7209418612576,
"volume_molar": 6.923127808178152,
"formula_full": "Li12 V6 Si12 O42",
"formula_reduced": "Li2VSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -551.70188175,
"energy_per_atom": -7.662526135416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.64788175,
"band_gap": 1.4198,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.960000Z",
"spacegroup": 1
},
{
"id": "mp-1213783",
"created_at": "2022-09-04T14:46:03.277242Z",
"structure_string": "Cs8 Y4 Cl20\n1.0\n7.605446 0.000000 0.000000\n0.000000 9.822093 0.000000\n0.000000 0.000000 15.568168\nCs Y Cl\n8 4 20\ndirect\n0.250000 0.664334 0.917041 Cs\n0.750000 0.335666 0.082959 Cs\n0.750000 0.835666 0.417041 Cs\n0.250000 0.164334 0.582959 Cs\n0.250000 0.975795 0.212268 Cs\n0.750000 0.024205 0.787732 Cs\n0.750000 0.524205 0.712268 Cs\n0.250000 0.475795 0.287732 Cs\n0.250000 0.676318 0.564542 Y\n0.750000 0.323682 0.435458 Y\n0.750000 0.823682 0.064542 Y\n0.250000 0.176318 0.935458 Y\n0.250000 0.521064 0.699694 Cl\n0.750000 0.478936 0.300306 Cl\n0.750000 0.978936 0.199694 Cl\n0.250000 0.021064 0.800306 Cl\n0.501232 0.831123 0.617484 Cl\n0.498768 0.168877 0.382516 Cl\n0.498768 0.668877 0.117484 Cl\n0.001232 0.168877 0.382516 Cl\n0.501232 0.331123 0.882516 Cl\n0.998768 0.831123 0.617484 Cl\n0.998768 0.331123 0.882516 Cl\n0.001232 0.668877 0.117484 Cl\n0.250000 0.785527 0.408630 Cl\n0.750000 0.214473 0.591370 Cl\n0.750000 0.714473 0.908630 Cl\n0.250000 0.285527 0.091370 Cl\n0.000000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cs",
"Y",
"Cl"
],
"chemical_system": "Cl-Cs-Y",
"density": 3.0383624988183002,
"density_atomic": 0.027515901097602418,
"volume": 1162.9639126297159,
"volume_molar": 21.886038689551533,
"formula_full": "Cs8 Y4 Cl20",
"formula_reduced": "Cs2YCl5",
"formula_anonymous": "AB2C5",
"energy": -152.38063793,
"energy_per_atom": -4.7618949353125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.10063793,
"band_gap": 4.701499999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.005434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.727000Z",
"spacegroup": 62
},
{
"id": "mp-22171",
"created_at": "2022-09-04T14:46:03.279620Z",
"structure_string": "Cu6 Sb2 S8\n1.0\n6.304239 0.000000 0.000000\n0.000000 6.593195 0.000000\n0.000000 0.000000 7.613580\nCu Sb S\n6 2 8\ndirect\n0.506290 0.331167 0.249016 Cu\n0.005147 0.166437 0.500000 Cu\n0.006290 0.668833 0.749016 Cu\n0.506290 0.331167 0.750984 Cu\n0.006290 0.668833 0.250984 Cu\n0.505147 0.833563 0.000000 Cu\n0.003687 0.167322 0.000000 Sb\n0.503687 0.832678 0.500000 Sb\n0.370655 0.655882 0.763370 S\n0.870655 0.344118 0.736630 S\n0.870655 0.344118 0.263370 S\n0.370655 0.655882 0.236630 S\n0.370214 0.182499 0.500000 S\n0.870214 0.817501 0.000000 S\n0.395961 0.167245 0.000000 S\n0.895961 0.832755 0.500000 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cu",
"Sb",
"S"
],
"chemical_system": "Cu-S-Sb",
"density": 4.624483633041584,
"density_atomic": 0.05055946587170409,
"volume": 316.4590393537859,
"volume_molar": 11.911005498517987,
"formula_full": "Cu6 Sb2 S8",
"formula_reduced": "Cu3SbS4",
"formula_anonymous": "AB3C4",
"energy": -73.40721621,
"energy_per_atom": -4.587951013125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.38321621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001507,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.680000Z",
"spacegroup": 31
},
{
"id": "mp-16452",
"created_at": "2022-09-04T14:46:03.288385Z",
"structure_string": "Ba2 La4 Zn2 S10\n1.0\n-4.008801 4.008801 6.879765\n4.008801 -4.008801 6.879765\n4.008801 4.008801 -6.879765\nBa La Zn S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.336518 0.163482 0.500000 La\n0.163482 0.663482 0.826964 La\n0.836518 0.336518 0.173036 La\n0.663482 0.836518 0.500000 La\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.485957 0.985957 0.201042 S\n0.215085 0.715085 0.201042 S\n0.514043 0.014043 0.798958 S\n0.014043 0.215085 0.500000 S\n0.715085 0.514043 0.500000 S\n0.985957 0.784915 0.500000 S\n0.284915 0.485957 0.500000 S\n0.784915 0.284915 0.798958 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"La",
"Zn",
"S"
],
"chemical_system": "Ba-La-S-Zn",
"density": 4.812688562979128,
"density_atomic": 0.04070145304424846,
"volume": 442.24465353684934,
"volume_molar": 14.79588641086855,
"formula_full": "Ba2 La4 Zn2 S10",
"formula_reduced": "BaLa2ZnS5",
"formula_anonymous": "ABC2D5",
"energy": -106.18024081000002,
"energy_per_atom": -5.898902267222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.15024081,
"band_gap": 1.4565,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.002239,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.754000Z",
"spacegroup": 140
},
{
"id": "mp-1211320",
"created_at": "2022-09-04T14:46:03.296295Z",
"structure_string": "K2 Rb4 In2 F12\n1.0\n6.551308 0.000000 0.000000\n0.000000 6.555064 0.000000\n0.000000 6.547177 9.280374\nK Rb In F\n2 4 2 12\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.472026 0.750514 0.251223 Rb\n0.527974 0.249486 0.748777 Rb\n0.972026 0.249486 0.248777 Rb\n0.027974 0.750514 0.751223 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.182859 0.228562 0.033459 F\n0.817141 0.771438 0.966541 F\n0.682859 0.771438 0.466541 F\n0.317141 0.228562 0.533459 F\n0.016432 0.710836 0.223349 F\n0.983568 0.289164 0.776651 F\n0.516432 0.289164 0.276651 F\n0.483568 0.710836 0.723349 F\n0.734879 0.143629 0.035500 F\n0.265121 0.856371 0.964500 F\n0.234879 0.856371 0.464500 F\n0.765121 0.143629 0.535500 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Rb",
"In",
"F"
],
"chemical_system": "F-In-K-Rb",
"density": 3.656934335325533,
"density_atomic": 0.05018334003239388,
"volume": 398.53863826301296,
"volume_molar": 12.000278889592929,
"formula_full": "K2 Rb4 In2 F12",
"formula_reduced": "KRb2InF6",
"formula_anonymous": "ABC2D6",
"energy": -94.70732256,
"energy_per_atom": -4.735366128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.16332256000001,
"band_gap": 5.5594,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023787,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.003000Z",
"spacegroup": 14
},
{
"id": "mp-863733",
"created_at": "2022-09-04T14:46:03.297885Z",
"structure_string": "Pm2 Ru1 Au1\n1.0\n0.000000 3.595155 3.595155\n3.595155 0.000000 3.595155\n3.595155 3.595155 0.000000\nPm Ru Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Ru",
"Au"
],
"chemical_system": "Au-Pm-Ru",
"density": 10.506802758120921,
"density_atomic": 0.04304048319744984,
"volume": 92.9357596114767,
"volume_molar": 13.991805650445889,
"formula_full": "Pm2 Ru1 Au1",
"formula_reduced": "Pm2RuAu",
"formula_anonymous": "ABC2",
"energy": -23.89462633,
"energy_per_atom": -5.9736565825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.89462633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0184616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.206000Z",
"spacegroup": 225
},
{
"id": "mp-25248",
"created_at": "2022-09-04T14:46:03.061481Z",
"structure_string": "Li8 Cu6 O12\n1.0\n4.164283 5.057472 0.000000\n-4.164283 5.057472 0.000000\n0.000000 3.367364 6.537145\nLi Cu O\n8 6 12\ndirect\n0.699457 0.022600 0.867238 Li\n0.977400 0.300543 0.132762 Li\n0.362832 0.362832 0.859180 Li\n0.314662 0.685338 0.500000 Li\n0.022600 0.699457 0.867238 Li\n0.637168 0.637168 0.140820 Li\n0.300543 0.977400 0.132762 Li\n0.685338 0.314662 0.500000 Li\n0.511582 0.182036 0.257214 Cu\n0.154796 0.154796 0.730889 Cu\n0.182036 0.511582 0.257214 Cu\n0.817964 0.488418 0.742786 Cu\n0.845204 0.845204 0.269111 Cu\n0.488418 0.817964 0.742786 Cu\n0.070532 0.407060 0.825477 O\n0.434025 0.434025 0.342003 O\n0.273422 0.273422 0.153751 O\n0.890524 0.238977 0.664325 O\n0.761023 0.109476 0.335675 O\n0.407060 0.070532 0.825477 O\n0.592940 0.929468 0.174523 O\n0.238977 0.890524 0.664325 O\n0.109476 0.761023 0.335675 O\n0.726578 0.726578 0.846249 O\n0.929468 0.592940 0.174523 O\n0.565975 0.565975 0.657997 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Li",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O",
"density": 3.7919934936656854,
"density_atomic": 0.0944238080221645,
"volume": 275.35428346521365,
"volume_molar": 6.377777899601758,
"formula_full": "Li8 Cu6 O12",
"formula_reduced": "Li4(CuO2)3",
"formula_anonymous": "A3B4C6",
"energy": -139.03557615,
"energy_per_atom": -5.347522159615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.79157615,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0707994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.906000Z",
"spacegroup": 12
}
]
}