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=-updated_at&page=10227",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=10225",
"results": [
{
"id": "mp-864886",
"created_at": "2022-09-04T14:40:24.880792Z",
"structure_string": "Dy2 Ni1 Ir1\n1.0\n0.000000 3.411852 3.411852\n3.411852 0.000000 3.411852\n3.411852 3.411852 0.000000\nDy Ni Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Dy",
"Ni",
"Ir"
],
"chemical_system": "Dy-Ir-Ni",
"density": 12.039361945768077,
"density_atomic": 0.050356952972586196,
"volume": 79.43292363574021,
"volume_molar": 11.958906177818962,
"formula_full": "Dy2 Ni1 Ir1",
"formula_reduced": "Dy2NiIr",
"formula_anonymous": "ABC2",
"energy": -26.45503909,
"energy_per_atom": -6.6137597725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.45503909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.012772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.700000Z",
"spacegroup": 225
},
{
"id": "mp-1521791",
"created_at": "2022-09-04T14:40:31.012273Z",
"structure_string": "Ba4 Zr8 Sn4 O24\n1.0\n8.457138 0.000000 0.000000\n0.000000 8.457138 0.000000\n-0.000000 0.000000 8.455926\nBa Zr Sn O\n4 8 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.500000 -0.000000 0.000000 Ba\n-0.000000 0.500000 0.000000 Ba\n0.251493 0.251493 0.251510 Zr\n0.251493 0.251493 0.748490 Zr\n0.748507 0.251493 0.251510 Zr\n0.748507 0.251493 0.748490 Zr\n0.251493 0.748507 0.251510 Zr\n0.251493 0.748507 0.748490 Zr\n0.748507 0.748507 0.251510 Zr\n0.748507 0.748507 0.748490 Zr\n0.500000 -0.000000 0.500000 Sn\n-0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.250137 0.250137 0.000000 O\n0.250177 0.250177 0.500000 O\n0.749863 0.250137 0.000000 O\n0.749823 0.250177 0.500000 O\n0.250137 0.749863 0.000000 O\n0.250177 0.749823 0.500000 O\n0.749863 0.749863 0.000000 O\n0.749823 0.749823 0.500000 O\n-0.000000 0.250111 0.749889 O\n-0.000000 0.250111 0.250111 O\n0.500000 0.250151 0.749847 O\n0.500000 0.250151 0.250153 O\n-0.000000 0.749889 0.749889 O\n-0.000000 0.749889 0.250111 O\n0.500000 0.749849 0.749847 O\n0.500000 0.749849 0.250153 O\n0.250111 -0.000000 0.250111 O\n0.250111 -0.000000 0.749889 O\n0.749889 -0.000000 0.250111 O\n0.749889 -0.000000 0.749889 O\n0.250151 0.500000 0.250153 O\n0.250151 0.500000 0.749847 O\n0.749849 0.500000 0.250153 O\n0.749849 0.500000 0.749847 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Zr",
"Sn",
"O"
],
"chemical_system": "Ba-O-Sn-Zr",
"density": 5.869940199459558,
"density_atomic": 0.06613814090844698,
"volume": 604.7947440096749,
"volume_molar": 9.105397698336072,
"formula_full": "Ba4 Zr8 Sn4 O24",
"formula_reduced": "BaZr2SnO6",
"formula_anonymous": "ABC2D6",
"energy": -337.03238693,
"energy_per_atom": -8.425809673249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.54438693,
"band_gap": 2.6268,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.695000Z",
"spacegroup": 221
},
{
"id": "mp-1100540",
"created_at": "2022-09-04T14:40:14.802464Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.341618 0.000000 0.000000\n-0.000158 5.743685 0.000000\n-1.557972 -1.436091 9.674865\nLi Mn O\n9 7 16\ndirect\n0.126575 0.191681 0.749904 Li\n0.377976 0.060989 0.244208 Li\n0.622024 0.939011 0.755792 Li\n0.633065 0.440174 0.760967 Li\n0.873435 0.316735 0.250069 Li\n0.126565 0.683265 0.749931 Li\n0.366935 0.559826 0.239033 Li\n0.873425 0.808319 0.250096 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500010 0.748698 0.000004 Mn\n0.249346 0.874228 0.497301 Mn\n0.749824 0.625634 0.502811 Mn\n0.250176 0.374366 0.497189 Mn\n0.499990 0.251302 0.999996 Mn\n0.750654 0.125772 0.502699 Mn\n0.786561 0.215121 0.896945 O\n0.086131 0.094972 0.379441 O\n0.331636 0.970868 0.883499 O\n0.340322 0.471047 0.884172 O\n0.589779 0.346076 0.384120 O\n0.786521 0.733366 0.896930 O\n0.086464 0.594413 0.378343 O\n0.589467 0.845954 0.383959 O\n0.410533 0.154046 0.616041 O\n0.668364 0.029132 0.116501 O\n0.913869 0.905028 0.620559 O\n0.913536 0.405587 0.621657 O\n0.213479 0.266634 0.103070 O\n0.410221 0.653924 0.615880 O\n0.659678 0.528953 0.115828 O\n0.213439 0.784879 0.103055 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9328913961688574,
"density_atomic": 0.10780567519789966,
"volume": 296.8303843119332,
"volume_molar": 5.5861073630354925,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -229.01415693,
"energy_per_atom": -7.1566924040625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.34615693,
"band_gap": 1.0164,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0003151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.695000Z",
"spacegroup": 2
},
{
"id": "mp-1103791",
"created_at": "2022-09-04T14:40:22.269070Z",
"structure_string": "Ho4 Mg2 Se8\n1.0\n0.000000 5.834849 5.834849\n5.834849 0.000000 5.834849\n5.834849 5.834849 0.000000\nHo Mg Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Ho\n0.625000 0.125000 0.625000 Ho\n0.625000 0.625000 0.125000 Ho\n0.625000 0.625000 0.625000 Ho\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.860222 0.379926 0.379926 Se\n0.379926 0.860222 0.379926 Se\n0.379926 0.379926 0.860222 Se\n0.379926 0.379926 0.379926 Se\n0.389778 0.870074 0.870074 Se\n0.870074 0.389778 0.870074 Se\n0.870074 0.870074 0.389778 Se\n0.870074 0.870074 0.870074 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ho",
"Mg",
"Se"
],
"chemical_system": "Ho-Mg-Se",
"density": 5.600653333196455,
"density_atomic": 0.03523783159868553,
"volume": 397.3002697624062,
"volume_molar": 17.089986774965585,
"formula_full": "Ho4 Mg2 Se8",
"formula_reduced": "Ho2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -76.95339478999999,
"energy_per_atom": -5.49667105642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.17739479,
"band_gap": 1.3304,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.692000Z",
"spacegroup": 227
},
{
"id": "mp-754629",
"created_at": "2022-09-04T14:40:29.226810Z",
"structure_string": "W3 N6\n1.0\n2.890188 -5.005952 0.000000\n2.890188 5.005952 0.000000\n0.000000 0.000000 6.330701\nW N\n3 6\ndirect\n0.000000 0.474578 0.666667 W\n0.525422 0.525422 0.000000 W\n0.474578 0.000000 0.333333 W\n0.163338 0.742284 0.464080 N\n0.257716 0.421054 0.797413 N\n0.578946 0.836662 0.130746 N\n0.421054 0.257716 0.202587 N\n0.836662 0.578946 0.869254 N\n0.742284 0.163338 0.535920 N\n",
"nsites": 9,
"nelements": 2,
"elements": [
"W",
"N"
],
"chemical_system": "N-W",
"density": 5.761176998260523,
"density_atomic": 0.04913013268437825,
"volume": 183.18696710667956,
"volume_molar": 12.257530014599046,
"formula_full": "W3 N6",
"formula_reduced": "WN2",
"formula_anonymous": "AB2",
"energy": -92.82450713,
"energy_per_atom": -10.313834125555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.65850713,
"band_gap": 1.0029,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.691000Z",
"spacegroup": 152
},
{
"id": "mp-636297",
"created_at": "2022-09-04T14:40:24.974392Z",
"structure_string": "Hf1 Ni1 Sn1\n1.0\n0.000000 3.209218 3.209218\n3.209218 0.000000 3.209218\n3.209218 3.209218 0.000000\nHf Ni Sn\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Hf",
"Ni",
"Sn"
],
"chemical_system": "Hf-Ni-Sn",
"density": 8.94007943550108,
"density_atomic": 0.04538304176315794,
"volume": 66.1039869397958,
"volume_molar": 13.269583804955067,
"formula_full": "Hf1 Ni1 Sn1",
"formula_reduced": "HfNiSn",
"formula_anonymous": "ABC",
"energy": -18.98656105,
"energy_per_atom": -6.328853683333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.98656105,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.23e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.689000Z",
"spacegroup": 216
},
{
"id": "mp-769060",
"created_at": "2022-09-04T14:40:30.884958Z",
"structure_string": "Bi12 B1 O20\n1.0\n-5.072441 5.072441 5.072441\n5.072441 -5.072441 5.072441\n5.072441 5.072441 -5.072441\nBi B O\n12 1 20\ndirect\n0.839256 0.328550 0.141022 Bi\n0.489294 0.160744 0.301766 Bi\n0.858978 0.187528 0.698234 Bi\n0.698234 0.858978 0.187528 Bi\n0.301766 0.489294 0.160744 Bi\n0.812472 0.671450 0.510706 Bi\n0.160744 0.301766 0.489294 Bi\n0.671450 0.510706 0.812472 Bi\n0.328550 0.141022 0.839256 Bi\n0.510706 0.812472 0.671450 Bi\n0.141022 0.839256 0.328550 Bi\n0.187528 0.698234 0.858978 Bi\n0.000000 0.000000 0.000000 B\n0.399581 0.000000 0.000000 O\n0.740485 0.122940 0.354891 O\n0.877060 0.617545 0.231951 O\n0.614406 0.382455 0.259515 O\n0.172304 0.172304 0.172304 O\n0.827696 0.000000 0.000000 O\n0.768049 0.385594 0.645109 O\n0.000000 0.399581 0.000000 O\n0.382455 0.259515 0.614406 O\n0.617545 0.231951 0.877060 O\n0.354891 0.740485 0.122940 O\n0.645109 0.768049 0.385594 O\n0.600419 0.600419 0.600419 O\n0.259515 0.614406 0.382455 O\n0.000000 0.000000 0.827696 O\n0.000000 0.827696 0.000000 O\n0.122940 0.354891 0.740485 O\n0.385594 0.645109 0.768049 O\n0.231951 0.877060 0.617545 O\n0.000000 0.000000 0.399581 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 9.028939715617033,
"density_atomic": 0.06321249551245196,
"volume": 522.0486825029628,
"volume_molar": 9.526820150319368,
"formula_full": "Bi12 B1 O20",
"formula_reduced": "Bi12BO20",
"formula_anonymous": "AB12C20",
"energy": -207.59659223,
"energy_per_atom": -6.290805825151515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.85659223,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9988602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.688000Z",
"spacegroup": 197
},
{
"id": "mp-1357400",
"created_at": "2022-09-04T14:40:31.110658Z",
"structure_string": "Sr6 Y1 Tl3 Cu6 O21\n1.0\n3.678347 0.000000 0.000000\n0.000000 11.032466 0.000000\n0.000000 0.000000 12.740751\nSr Y Tl Cu O\n6 1 3 6 21\ndirect\n0.500000 0.165963 0.792986 Sr\n0.500000 0.500000 0.793978 Sr\n0.500000 0.834037 0.792986 Sr\n0.500000 0.165963 0.207014 Sr\n0.500000 0.500000 0.206022 Sr\n0.500000 0.834037 0.207014 Sr\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Tl\n0.000000 0.331929 0.000000 Tl\n0.000000 0.668071 0.000000 Tl\n0.000000 0.000000 0.610710 Cu\n0.000000 0.319821 0.621750 Cu\n0.000000 0.680179 0.621750 Cu\n0.000000 0.000000 0.389290 Cu\n0.000000 0.319821 0.378250 Cu\n0.000000 0.680179 0.378250 Cu\n0.500000 0.000000 0.637747 O\n0.500000 0.344728 0.628514 O\n0.500000 0.655272 0.628514 O\n0.000000 0.159807 0.653033 O\n0.000000 0.500000 0.612152 O\n0.000000 0.840193 0.653033 O\n0.500000 0.000000 0.362253 O\n0.500000 0.344728 0.371486 O\n0.500000 0.655272 0.371486 O\n0.000000 0.159807 0.346967 O\n0.000000 0.500000 0.387848 O\n0.000000 0.840193 0.346967 O\n0.000000 0.000000 0.838951 O\n0.000000 0.335861 0.833513 O\n0.000000 0.664139 0.833513 O\n0.000000 0.000000 0.161049 O\n0.000000 0.335861 0.166487 O\n0.000000 0.664139 0.166487 O\n0.500000 0.172803 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.827197 0.000000 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Sr",
"Y",
"Tl",
"Cu",
"O"
],
"chemical_system": "Cu-O-Sr-Tl-Y",
"density": 6.246793109046792,
"density_atomic": 0.07156182405522747,
"volume": 517.0354513524619,
"volume_molar": 8.41529801609367,
"formula_full": "Sr6 Y1 Tl3 Cu6 O21",
"formula_reduced": "Sr6YTl3(Cu2O7)3",
"formula_anonymous": "AB3C6D6E21",
"energy": -219.83977234,
"energy_per_atom": -5.941615468648648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.41277234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9368485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.684000Z",
"spacegroup": 47
},
{
"id": "mp-898",
"created_at": "2022-09-04T14:40:29.488873Z",
"structure_string": "Ho5 Al15\n1.0\n12.120573 -3.040174 0.000000\n12.120573 3.040174 0.000000\n11.358014 0.000000 5.210228\nHo Al\n5 15\ndirect\n0.599940 0.599940 0.599940 Ho\n0.400060 0.400060 0.400060 Ho\n0.869014 0.869014 0.869014 Ho\n0.130986 0.130986 0.130986 Ho\n0.000000 0.000000 0.000000 Ho\n0.566485 0.117414 0.117414 Al\n0.117414 0.566485 0.117414 Al\n0.117414 0.117414 0.566485 Al\n0.433515 0.882586 0.882586 Al\n0.882586 0.433515 0.882586 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.635228 0.635228 0.130920 Al\n0.635228 0.130920 0.635228 Al\n0.130920 0.635228 0.635228 Al\n0.364772 0.364772 0.869080 Al\n0.364772 0.869080 0.364772 Al\n0.869080 0.364772 0.364772 Al\n0.882586 0.882586 0.433515 Al\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ho",
"Al"
],
"chemical_system": "Al-Ho",
"density": 5.3164905353431235,
"density_atomic": 0.05208608068965818,
"volume": 383.9797453597051,
"volume_molar": 11.561900377725502,
"formula_full": "Ho5 Al15",
"formula_reduced": "HoAl3",
"formula_anonymous": "AB3",
"energy": -87.50526259,
"energy_per_atom": -4.3752631295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.50526259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004431,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.683000Z",
"spacegroup": 166
},
{
"id": "mp-1177986",
"created_at": "2022-09-04T14:40:16.176716Z",
"structure_string": "Li2 Fe1 S2\n1.0\n-1.694771 2.329354 5.518847\n1.694771 -2.329354 5.518847\n1.694771 2.329354 -5.518847\nLi Fe S\n2 1 2\ndirect\n0.698411 0.698411 0.000000 Li\n0.301589 0.301589 0.000000 Li\n0.000000 0.000000 0.000000 Fe\n0.863815 0.363815 0.500000 S\n0.136185 0.636185 0.500000 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 2.5505586850707838,
"density_atomic": 0.05737400144723398,
"volume": 87.14748621112693,
"volume_molar": 10.496288576871311,
"formula_full": "Li2 Fe1 S2",
"formula_reduced": "Li2FeS2",
"formula_anonymous": "AB2C2",
"energy": -25.270600700000003,
"energy_per_atom": -5.05412014,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.264600700000003,
"band_gap": 0.0104000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0004993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.682000Z",
"spacegroup": 71
},
{
"id": "mp-971836",
"created_at": "2022-09-04T14:40:25.155187Z",
"structure_string": "Zn2 Ni1 Ir1\n1.0\n0.000000 2.975620 2.975620\n2.975620 0.000000 2.975620\n2.975620 2.975620 0.000000\nZn Ni Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"Ir"
],
"chemical_system": "Ir-Ni-Zn",
"density": 12.029322453979395,
"density_atomic": 0.07590975477887109,
"volume": 52.69414993701666,
"volume_molar": 7.933289703731488,
"formula_full": "Zn2 Ni1 Ir1",
"formula_reduced": "Zn2NiIr",
"formula_anonymous": "ABC2",
"energy": -18.00527731,
"energy_per_atom": -4.5013193275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.00527731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.681000Z",
"spacegroup": 225
},
{
"id": "mp-676389",
"created_at": "2022-09-04T14:40:15.719548Z",
"structure_string": "Yb2 Zr8 O19\n1.0\n3.656775 0.000000 0.000000\n0.000000 3.656775 0.000000\n0.000000 0.000000 25.915343\nYb Zr O\n2 8 19\ndirect\n0.000000 0.500000 0.946311 Yb\n0.500000 0.000000 0.053689 Yb\n0.000000 0.500000 0.148551 Zr\n0.500000 0.000000 0.249165 Zr\n0.000000 0.500000 0.349164 Zr\n0.500000 0.000000 0.449256 Zr\n0.000000 0.500000 0.550744 Zr\n0.500000 0.000000 0.650836 Zr\n0.000000 0.500000 0.750835 Zr\n0.500000 0.000000 0.851449 Zr\n0.500000 0.500000 0.400676 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.599324 O\n0.000000 0.000000 0.698223 O\n0.500000 0.500000 0.798208 O\n0.000000 0.000000 0.893894 O\n0.500000 0.500000 0.897763 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.106106 O\n0.500000 0.500000 0.102237 O\n0.500000 0.500000 0.201792 O\n0.000000 0.000000 0.201425 O\n0.000000 0.000000 0.301777 O\n0.500000 0.500000 0.301207 O\n0.000000 0.000000 0.398778 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.601222 O\n0.500000 0.500000 0.698793 O\n0.000000 0.000000 0.798575 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Yb",
"Zr",
"O"
],
"chemical_system": "O-Yb-Zr",
"density": 6.611969962850664,
"density_atomic": 0.08368440993947004,
"volume": 346.5400547243633,
"volume_molar": 7.196251684580065,
"formula_full": "Yb2 Zr8 O19",
"formula_reduced": "Yb2Zr8O19",
"formula_anonymous": "A2B8C19",
"energy": -268.62887879,
"energy_per_atom": -9.263064785862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.57587879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5827468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.679000Z",
"spacegroup": 115
}
]
}