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=-is_magnetic&page=12151",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=12149",
"results": [
{
"id": "mp-1043827",
"created_at": "2022-09-04T14:48:11.326721Z",
"structure_string": "Ta2 Ti2 Zn2 P6 O24\n1.0\n9.336445 0.314651 0.219433\n5.197582 7.762303 0.219433\n5.197582 2.888438 7.208219\nTa Ti Zn P O\n2 2 2 6 24\ndirect\n0.350871 0.350871 0.350871 Ta\n0.850871 0.850871 0.850871 Ta\n0.150885 0.150885 0.150885 Ti\n0.650885 0.650885 0.650885 Ti\n0.003010 0.003010 0.003010 Zn\n0.503010 0.503010 0.503010 Zn\n0.028001 0.461961 0.757819 P\n0.461961 0.757819 0.028001 P\n0.757819 0.028001 0.461961 P\n0.257819 0.961961 0.528001 P\n0.528001 0.257819 0.961961 P\n0.961961 0.528001 0.257819 P\n0.142799 0.507448 0.252422 O\n0.252422 0.142799 0.507448 O\n0.072303 0.296563 0.933119 O\n0.507448 0.252422 0.142799 O\n0.007448 0.642799 0.752422 O\n0.194795 0.427780 0.572319 O\n0.296563 0.933119 0.072303 O\n0.427780 0.572319 0.194795 O\n0.259660 0.989051 0.349195 O\n0.572319 0.194795 0.427780 O\n0.072319 0.927780 0.694795 O\n0.349195 0.259660 0.989051 O\n0.642799 0.752422 0.007448 O\n0.933119 0.072303 0.296563 O\n0.433119 0.796563 0.572303 O\n0.752422 0.007448 0.642799 O\n0.572303 0.433119 0.796563 O\n0.694795 0.072319 0.927780 O\n0.796563 0.572303 0.433119 O\n0.989051 0.349195 0.259660 O\n0.489051 0.759660 0.849195 O\n0.927780 0.694795 0.072319 O\n0.759660 0.849195 0.489051 O\n0.849195 0.489051 0.759660 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ta",
"Ti",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Ta-Ti-Zn",
"density": 3.850649998145519,
"density_atomic": 0.07207346749187483,
"volume": 499.49032914308503,
"volume_molar": 8.355558528773301,
"formula_full": "Ta2 Ti2 Zn2 P6 O24",
"formula_reduced": "TaTiZn(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -293.06622852,
"energy_per_atom": -8.14072857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.57822852,
"band_gap": 0.4513000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.370000Z",
"spacegroup": 161
},
{
"id": "mp-631309",
"created_at": "2022-09-04T14:48:11.356573Z",
"structure_string": "Li1 Hg2 Os1\n1.0\n0.000000 3.276128 3.276128\n3.276128 0.000000 3.276128\n3.276128 3.276128 0.000000\nLi Hg Os\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Hg",
"Os"
],
"chemical_system": "Hg-Li-Os",
"density": 14.128385567243022,
"density_atomic": 0.05687840523498269,
"volume": 70.3254597852161,
"volume_molar": 10.58774544595727,
"formula_full": "Li1 Hg2 Os1",
"formula_reduced": "LiHg2Os",
"formula_anonymous": "ABC2",
"energy": -10.95977751,
"energy_per_atom": -2.7399443775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.95977751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.629000Z",
"spacegroup": 216
},
{
"id": "mp-3839",
"created_at": "2022-09-04T14:48:11.369289Z",
"structure_string": "Ga2 Cu2 Te4\n1.0\n-3.043530 3.043530 6.076328\n3.043530 -3.043530 6.076328\n3.043530 3.043530 -6.076328\nGa Cu Te\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.375000 0.361831 0.486831 Te\n0.638169 0.125000 0.013169 Te\n0.111831 0.625000 0.986831 Te\n0.875000 0.888169 0.513169 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ga",
"Cu",
"Te"
],
"chemical_system": "Cu-Ga-Te",
"density": 5.730322789813026,
"density_atomic": 0.03553314210649029,
"volume": 225.14192457353113,
"volume_molar": 16.947954509488845,
"formula_full": "Ga2 Cu2 Te4",
"formula_reduced": "GaCuTe2",
"formula_anonymous": "ABC2",
"energy": -30.79155602,
"energy_per_atom": -3.8489445025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.10355602,
"band_gap": 0.2057999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.58e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.287000Z",
"spacegroup": 122
},
{
"id": "mp-1187442",
"created_at": "2022-09-04T14:48:15.784908Z",
"structure_string": "Th1 Pd1 O3\n1.0\n4.045796 0.000000 0.000000\n0.000000 4.045796 0.000000\n0.000000 0.000000 4.045796\nTh Pd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Th",
"Pd",
"O"
],
"chemical_system": "O-Pd-Th",
"density": 9.690306236938596,
"density_atomic": 0.07550193155949507,
"volume": 66.22347133013452,
"volume_molar": 7.976141319317889,
"formula_full": "Th1 Pd1 O3",
"formula_reduced": "ThPdO3",
"formula_anonymous": "ABC3",
"energy": -37.451195,
"energy_per_atom": -7.490239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.390195,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.242000Z",
"spacegroup": 221
},
{
"id": "mp-555363",
"created_at": "2022-09-04T14:48:11.331096Z",
"structure_string": "Na12 Cd6 Si12 O36\n1.0\n7.556923 0.000000 0.000000\n0.000000 10.547446 0.000000\n0.000000 0.000000 10.662117\nNa Cd Si O\n12 6 12 36\ndirect\n0.233200 0.255666 0.508129 Na\n0.494946 0.000000 0.490897 Na\n0.272246 0.000000 0.726525 Na\n0.766800 0.755666 0.008129 Na\n0.282739 0.274461 0.980932 Na\n0.282739 0.725539 0.980932 Na\n0.766800 0.244334 0.008129 Na\n0.233200 0.744334 0.508129 Na\n0.717261 0.225539 0.480932 Na\n0.727754 0.500000 0.226525 Na\n0.717261 0.774461 0.480932 Na\n0.505054 0.500000 0.990897 Na\n0.982137 0.500000 0.497374 Cd\n0.734898 0.500000 0.754278 Cd\n0.749336 0.000000 0.247044 Cd\n0.250664 0.500000 0.747044 Cd\n0.017863 0.000000 0.997374 Cd\n0.265102 0.000000 0.254278 Cd\n0.031912 0.721760 0.240708 Si\n0.500838 0.500000 0.464262 Si\n0.968088 0.778240 0.740708 Si\n0.997940 0.000000 0.528221 Si\n0.968088 0.221760 0.740708 Si\n0.465952 0.721955 0.255424 Si\n0.499162 0.000000 0.964262 Si\n0.002060 0.500000 0.028221 Si\n0.534048 0.221955 0.755424 Si\n0.031912 0.278240 0.240708 Si\n0.465952 0.278045 0.255424 Si\n0.534048 0.778045 0.755424 Si\n0.019657 0.363020 0.688859 O\n0.247346 0.282353 0.260600 O\n0.980343 0.136980 0.188859 O\n0.479215 0.636834 0.803039 O\n0.808016 0.000000 0.460588 O\n0.752654 0.217647 0.760600 O\n0.322994 0.000000 0.053734 O\n0.981258 0.375152 0.123094 O\n0.677006 0.500000 0.553734 O\n0.247346 0.717647 0.260600 O\n0.460400 0.171392 0.623944 O\n0.539600 0.671392 0.123944 O\n0.528233 0.624926 0.371759 O\n0.179909 0.000000 0.447829 O\n0.460400 0.828608 0.623944 O\n0.471767 0.875074 0.871759 O\n0.191984 0.500000 0.960588 O\n0.520785 0.863166 0.303039 O\n0.057478 0.172475 0.870113 O\n0.694813 0.000000 0.028048 O\n0.019657 0.636980 0.688859 O\n0.018742 0.875152 0.623094 O\n0.980343 0.863020 0.188859 O\n0.981258 0.624848 0.123094 O\n0.539600 0.328608 0.123944 O\n0.942522 0.672475 0.370113 O\n0.752654 0.782353 0.760600 O\n0.520785 0.136834 0.303039 O\n0.479215 0.363166 0.803039 O\n0.471767 0.124926 0.871759 O\n0.018742 0.124848 0.623094 O\n0.820091 0.500000 0.947829 O\n0.528233 0.375074 0.371759 O\n0.057478 0.827525 0.870113 O\n0.305187 0.500000 0.528048 O\n0.942522 0.327525 0.370113 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Na",
"Cd",
"Si",
"O"
],
"chemical_system": "Cd-Na-O-Si",
"density": 3.6408872626575235,
"density_atomic": 0.07766193086508817,
"volume": 849.8372273881922,
"volume_molar": 7.754302130939122,
"formula_full": "Na12 Cd6 Si12 O36",
"formula_reduced": "Na2Cd(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -437.75878839,
"energy_per_atom": -6.632708915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.02678839,
"band_gap": 2.87,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.685000Z",
"spacegroup": 31
},
{
"id": "mp-1518868",
"created_at": "2022-09-04T14:48:11.356313Z",
"structure_string": "Ba1 Sr1 Hf1 Nb1 O6\n1.0\n0.000000 -4.148742 -4.148742\n4.148742 0.000000 -4.148742\n4.148742 -4.148742 0.000000\nBa Sr Hf Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748276 0.251724 0.251724 O\n0.251724 0.748276 0.748276 O\n0.748276 0.251724 0.748276 O\n0.251724 0.748276 0.251724 O\n0.748276 0.748276 0.251724 O\n0.251724 0.251724 0.748276 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Hf",
"Nb",
"O"
],
"chemical_system": "Ba-Hf-Nb-O-Sr",
"density": 6.8871686447816565,
"density_atomic": 0.07001977653951694,
"volume": 142.8167939718619,
"volume_molar": 8.600628361904718,
"formula_full": "Ba1 Sr1 Hf1 Nb1 O6",
"formula_reduced": "BaSrHfNbO6",
"formula_anonymous": "ABCDE6",
"energy": -87.77061827,
"energy_per_atom": -8.777061827,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.64861827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0630267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.432000Z",
"spacegroup": 216
},
{
"id": "mp-8310",
"created_at": "2022-09-04T14:48:11.377866Z",
"structure_string": "Li1 Ni2 P2\n1.0\n-1.885165 1.885165 4.572779\n1.885165 -1.885165 4.572779\n1.885165 1.885165 -4.572779\nLi Ni P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.381655 0.381655 0.000000 P\n0.618345 0.618345 0.000000 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Ni",
"P"
],
"chemical_system": "Li-Ni-P",
"density": 4.758449721468775,
"density_atomic": 0.07691854566837494,
"volume": 65.00382913578343,
"volume_molar": 7.82924417989354,
"formula_full": "Li1 Ni2 P2",
"formula_reduced": "Li(NiP)2",
"formula_anonymous": "AB2C2",
"energy": -27.31384446,
"energy_per_atom": -5.462768892,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.31384446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016788,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.851000Z",
"spacegroup": 139
},
{
"id": "mp-530121",
"created_at": "2022-09-04T14:48:11.332220Z",
"structure_string": "Mg12 Ga24 O48\n1.0\n2.990331 5.121088 0.000000\n-2.990331 5.121088 0.000000\n0.000000 0.072919 28.983222\nMg Ga O\n12 24 48\ndirect\n0.994619 0.994619 0.999140 Mg\n0.660963 0.660963 0.168116 Mg\n0.164461 0.164461 0.104364 Mg\n0.832512 0.832512 0.271706 Mg\n0.500038 0.500038 0.437717 Mg\n0.666938 0.666938 0.354535 Mg\n0.166643 0.166643 0.604156 Mg\n0.333384 0.333384 0.520878 Mg\n0.833245 0.833245 0.770704 Mg\n0.000032 0.000032 0.687454 Mg\n0.498805 0.498805 0.936880 Mg\n0.666913 0.666913 0.854220 Mg\n0.673588 0.673588 0.041129 Ga\n0.340498 0.340498 0.207757 Ga\n0.333480 0.333480 0.018715 Ga\n0.326337 0.326337 0.333162 Ga\n0.162692 0.675772 0.104439 Ga\n0.675772 0.162692 0.104439 Ga\n0.831431 0.337666 0.271967 Ga\n0.000498 0.000498 0.185613 Ga\n0.006830 0.006830 0.376929 Ga\n0.993154 0.993154 0.498470 Ga\n0.337666 0.831431 0.271967 Ga\n0.673366 0.673366 0.543416 Ga\n0.659998 0.659998 0.664941 Ga\n0.499923 0.999838 0.437810 Ga\n0.999838 0.499923 0.437810 Ga\n0.326781 0.326781 0.830821 Ga\n0.340069 0.340069 0.709895 Ga\n0.166621 0.666708 0.604160 Ga\n0.666708 0.166621 0.604160 Ga\n0.833156 0.333733 0.770694 Ga\n0.006753 0.006753 0.876412 Ga\n0.333733 0.833156 0.770694 Ga\n0.497876 0.004427 0.936939 Ga\n0.004427 0.497876 0.936939 Ga\n0.021864 0.494526 0.063073 O\n0.337526 0.337526 0.142168 O\n0.494526 0.021864 0.063073 O\n0.493077 0.493077 0.063322 O\n0.843303 0.843303 0.144505 O\n0.689009 0.160729 0.229746 O\n0.993960 0.993960 0.067083 O\n0.004996 0.004996 0.309579 O\n0.839833 0.304132 0.145048 O\n0.160729 0.689009 0.229746 O\n0.159550 0.159550 0.229853 O\n0.304132 0.839833 0.145048 O\n0.350700 0.832085 0.397878 O\n0.502556 0.502556 0.311280 O\n0.659995 0.659995 0.236596 O\n0.670600 0.670600 0.476778 O\n0.500345 0.986213 0.311244 O\n0.832085 0.350700 0.397878 O\n0.986213 0.500345 0.311244 O\n0.828397 0.828397 0.397987 O\n0.017334 0.498834 0.564542 O\n0.171564 0.171564 0.477196 O\n0.329116 0.329116 0.399220 O\n0.337279 0.337279 0.643372 O\n0.167608 0.649461 0.477282 O\n0.498834 0.017334 0.564542 O\n0.649461 0.167608 0.477282 O\n0.494819 0.494819 0.564660 O\n0.838562 0.838562 0.643663 O\n0.683962 0.165599 0.731133 O\n0.995993 0.995993 0.565002 O\n0.003916 0.003916 0.809972 O\n0.834464 0.315948 0.643778 O\n0.165599 0.683962 0.731133 O\n0.315948 0.834464 0.643778 O\n0.161543 0.161543 0.731258 O\n0.505763 0.505763 0.810037 O\n0.349793 0.833029 0.897991 O\n0.662780 0.662780 0.731356 O\n0.669981 0.669981 0.976005 O\n0.501550 0.981739 0.810200 O\n0.833029 0.349793 0.897991 O\n0.981739 0.501550 0.810200 O\n0.828947 0.828947 0.898304 O\n0.179221 0.179221 0.976725 O\n0.174502 0.633410 0.977388 O\n0.330136 0.330136 0.896326 O\n0.633410 0.174502 0.977388 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-O",
"density": 5.112436168418629,
"density_atomic": 0.09462831899015041,
"volume": 887.6835274728205,
"volume_molar": 6.363994229493634,
"formula_full": "Mg12 Ga24 O48",
"formula_reduced": "Mg(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -542.0394034000001,
"energy_per_atom": -6.452850040476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.0634034,
"band_gap": 2.9771,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.196000Z",
"spacegroup": 8
},
{
"id": "mp-1184100",
"created_at": "2022-09-04T14:48:11.371461Z",
"structure_string": "Dy3 Er1\n1.0\n4.992163 0.000000 0.000000\n0.000000 4.992163 0.000000\n0.000000 0.000000 4.992163\nDy Er\n3 1\ndirect\n0.000000 0.500000 0.500000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.000000 Er\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Dy",
"Er"
],
"chemical_system": "Dy-Er",
"density": 8.73905158286287,
"density_atomic": 0.03215094332973693,
"volume": 124.41314579719766,
"volume_molar": 18.73083690962817,
"formula_full": "Dy3 Er1",
"formula_reduced": "Dy3Er",
"formula_anonymous": "AB3",
"energy": -18.28792089,
"energy_per_atom": -4.5719802225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.28792089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.301000Z",
"spacegroup": 221
},
{
"id": "mp-1214996",
"created_at": "2022-09-04T14:48:11.472178Z",
"structure_string": "As8 Se8 S16 N16 F48\n1.0\n16.435510 0.000000 0.000000\n0.000000 10.225076 0.000000\n0.000000 8.855420 10.284132\nAs Se S N F\n8 8 16 16 48\ndirect\n0.845180 0.606544 0.137490 As\n0.154820 0.393456 0.862510 As\n0.345180 0.393456 0.362510 As\n0.654820 0.606544 0.637490 As\n0.941893 0.929213 0.306302 As\n0.058107 0.070787 0.693698 As\n0.441893 0.070787 0.193698 As\n0.558107 0.929213 0.806302 As\n0.383621 0.781208 0.593376 Se\n0.616379 0.218792 0.406624 Se\n0.883621 0.218792 0.906624 Se\n0.116379 0.781208 0.093376 Se\n0.707708 0.328190 0.030935 Se\n0.292292 0.671810 0.969065 Se\n0.207708 0.671810 0.469065 Se\n0.792292 0.328190 0.530935 Se\n0.614459 0.389771 0.463671 S\n0.385541 0.610229 0.536329 S\n0.114459 0.610229 0.036329 S\n0.885541 0.389771 0.963671 S\n0.690276 0.958006 0.241382 S\n0.309724 0.041994 0.758618 S\n0.190276 0.041994 0.258618 S\n0.809724 0.958006 0.741382 S\n0.297903 0.843671 0.026639 S\n0.702097 0.156329 0.973361 S\n0.797903 0.156329 0.473361 S\n0.202097 0.843671 0.526639 S\n0.601366 0.588869 0.195697 S\n0.398634 0.411131 0.804303 S\n0.101366 0.411131 0.304303 S\n0.898634 0.588869 0.695697 S\n0.607556 0.405173 0.238310 N\n0.392444 0.594827 0.761690 N\n0.107556 0.594827 0.261690 N\n0.892444 0.405173 0.738310 N\n0.197880 0.858530 0.301128 N\n0.802120 0.141470 0.698872 N\n0.697880 0.141470 0.198872 N\n0.302120 0.858530 0.801128 N\n0.690001 0.975401 0.117034 N\n0.309999 0.024599 0.882966 N\n0.190001 0.024599 0.382966 N\n0.809999 0.975401 0.617034 N\n0.603349 0.571942 0.319750 N\n0.396651 0.428058 0.680250 N\n0.103349 0.428058 0.180250 N\n0.896651 0.571942 0.819750 N\n0.371015 0.954283 0.331100 F\n0.628985 0.045717 0.668900 F\n0.871015 0.045717 0.168900 F\n0.128985 0.954283 0.831100 F\n0.491954 0.906706 0.715291 F\n0.508046 0.093294 0.284709 F\n0.991954 0.093294 0.784709 F\n0.008046 0.906706 0.215291 F\n0.511386 0.181850 0.061729 F\n0.488614 0.818150 0.938271 F\n0.011386 0.818150 0.438271 F\n0.988614 0.181850 0.561729 F\n0.758236 0.685419 0.036082 F\n0.241764 0.314581 0.963918 F\n0.258236 0.314581 0.463918 F\n0.741764 0.685419 0.536082 F\n0.861175 0.813246 0.086779 F\n0.138825 0.186754 0.913221 F\n0.361175 0.186754 0.413221 F\n0.638825 0.813246 0.586779 F\n0.929238 0.523504 0.244077 F\n0.070762 0.476496 0.755923 F\n0.429238 0.476496 0.255923 F\n0.570762 0.523504 0.744077 F\n0.780403 0.549719 0.268930 F\n0.219597 0.450281 0.731070 F\n0.280403 0.450281 0.231070 F\n0.719597 0.549719 0.768930 F\n0.487973 0.871321 0.262445 F\n0.512027 0.128679 0.737555 F\n0.987973 0.128679 0.237555 F\n0.012027 0.871321 0.762445 F\n0.872966 0.957479 0.391353 F\n0.127034 0.042521 0.608647 F\n0.372966 0.042521 0.108647 F\n0.627034 0.957479 0.891353 F\n0.907586 0.654039 0.011752 F\n0.092414 0.345961 0.988248 F\n0.407586 0.345961 0.488248 F\n0.592414 0.654039 0.511752 F\n0.892795 0.734450 0.370808 F\n0.107205 0.265550 0.629192 F\n0.392795 0.265550 0.129192 F\n0.607205 0.734450 0.870808 F\n0.824845 0.398280 0.190554 F\n0.175155 0.601720 0.809446 F\n0.324845 0.601720 0.309446 F\n0.675155 0.398280 0.690554 F\n",
"nsites": 96,
"nelements": 5,
"elements": [
"As",
"Se",
"S",
"N",
"F"
],
"chemical_system": "As-F-N-S-Se",
"density": 2.767214433262184,
"density_atomic": 0.05554613701712499,
"volume": 1728.293003893376,
"volume_molar": 10.841691399967853,
"formula_full": "As8 Se8 S16 N16 F48",
"formula_reduced": "AsSeS2(NF3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -489.70359346,
"energy_per_atom": -5.101079098541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.75159346,
"band_gap": 1.5211,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.539000Z",
"spacegroup": 14
},
{
"id": "mp-1521324",
"created_at": "2022-09-04T14:48:11.485785Z",
"structure_string": "Sr1 Hf1 Zr1 Sn1 O6\n1.0\n0.000000 -4.169559 -4.169559\n4.169559 -0.000000 -4.169559\n4.169559 -4.169559 0.000000\nSr Hf Zr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.250000 0.250000 0.250000 Sn\n0.751811 0.248189 0.248189 O\n0.248189 0.751811 0.751811 O\n0.751811 0.248189 0.751811 O\n0.248189 0.751811 0.248189 O\n0.751811 0.751811 0.248189 O\n0.248189 0.248189 0.751811 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Hf",
"Zr",
"Sn",
"O"
],
"chemical_system": "Hf-O-Sn-Sr-Zr",
"density": 6.552023294012093,
"density_atomic": 0.06897625858763692,
"volume": 144.97741983634305,
"volume_molar": 8.73074429276074,
"formula_full": "Sr1 Hf1 Zr1 Sn1 O6",
"formula_reduced": "SrHfZrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -86.19554483,
"energy_per_atom": -8.619554483,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.07354483,
"band_gap": 2.6775,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.203000Z",
"spacegroup": 216
},
{
"id": "mp-1199848",
"created_at": "2022-09-04T14:48:11.518379Z",
"structure_string": "Dy4 H8 S6 O24\n1.0\n5.868333 3.416441 0.000000\n5.868333 -3.416441 0.000000\n2.618138 0.000000 -12.614557\nDy H S O\n4 8 6 24\ndirect\n0.188879 0.215747 0.825855 Dy\n0.784253 0.811121 0.674145 Dy\n0.811121 0.784253 0.174145 Dy\n0.215747 0.188879 0.325855 Dy\n0.852134 0.055323 0.917009 H\n0.944677 0.147866 0.582991 H\n0.147866 0.944677 0.082991 H\n0.055323 0.852134 0.417009 H\n0.697521 0.285832 0.853078 H\n0.714168 0.302479 0.646922 H\n0.302479 0.714168 0.146922 H\n0.285832 0.697521 0.353078 H\n0.253309 0.303130 0.577772 S\n0.696870 0.746691 0.922228 S\n0.746691 0.696870 0.422228 S\n0.303130 0.253309 0.077772 S\n0.329324 0.670676 0.750000 S\n0.670676 0.329324 0.250000 S\n0.036888 0.414216 0.659504 O\n0.585784 0.963112 0.840496 O\n0.963112 0.585784 0.340496 O\n0.414216 0.036888 0.159504 O\n0.405765 0.105087 0.656678 O\n0.894913 0.594235 0.843322 O\n0.594235 0.894913 0.343322 O\n0.105087 0.405765 0.156678 O\n0.182645 0.193332 0.506877 O\n0.806668 0.817355 0.993123 O\n0.817355 0.806668 0.493123 O\n0.193332 0.182645 0.006877 O\n0.368554 0.444168 0.807992 O\n0.555832 0.631446 0.692008 O\n0.631446 0.555832 0.192008 O\n0.444168 0.368554 0.307992 O\n0.251400 0.839605 0.826714 O\n0.160395 0.748600 0.673286 O\n0.748600 0.160395 0.173286 O\n0.839605 0.251400 0.326714 O\n0.845619 0.199801 0.881863 O\n0.800199 0.154381 0.618137 O\n0.154381 0.800199 0.118137 O\n0.199801 0.845619 0.381863 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Dy",
"H",
"S",
"O"
],
"chemical_system": "Dy-H-O-S",
"density": 4.052547365060211,
"density_atomic": 0.08303450788650713,
"volume": 505.81380041905305,
"volume_molar": 7.252575963033535,
"formula_full": "Dy4 H8 S6 O24",
"formula_reduced": "Dy2H4(SO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -282.99036073,
"energy_per_atom": -6.737865731666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.50236073,
"band_gap": 5.2172,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1091458,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:41.923000Z",
"spacegroup": 15
}
]
}