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=formula_reduced&page=12144",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=12142",
"results": [
{
"id": "mp-1024958",
"created_at": "2022-09-04T14:45:15.991758Z",
"structure_string": "Zr2 H2 Cl2\n1.0\n1.679594 -2.909143 0.000000\n1.679594 2.909143 0.000000\n0.000000 0.000000 9.997075\nZr H Cl\n2 2 2\ndirect\n0.333333 0.666667 0.649130 Zr\n0.666667 0.333333 0.350870 Zr\n0.333333 0.666667 0.443908 H\n0.666667 0.333333 0.556092 H\n0.333333 0.666667 0.174204 Cl\n0.666667 0.333333 0.825796 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"H",
"Cl"
],
"chemical_system": "Cl-H-Zr",
"density": 4.3405667543924285,
"density_atomic": 0.061415631276861955,
"volume": 97.69499841094154,
"volume_molar": 9.805550532977769,
"formula_full": "Zr2 H2 Cl2",
"formula_reduced": "ZrHCl",
"formula_anonymous": "ABC",
"energy": -35.30869561,
"energy_per_atom": -5.884782601666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.72269561,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.35e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.275000Z",
"spacegroup": 164
},
{
"id": "mp-2510",
"created_at": "2022-09-04T14:46:18.081316Z",
"structure_string": "Zr1 Hg1\n1.0\n3.168859 0.000000 0.000000\n0.000000 3.168859 0.000000\n0.000000 0.000000 4.313163\nZr Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zr",
"Hg"
],
"chemical_system": "Hg-Zr",
"density": 11.18802734558798,
"density_atomic": 0.046177274239853905,
"volume": 43.311348123572735,
"volume_molar": 13.041351745275845,
"formula_full": "Zr1 Hg1",
"formula_reduced": "ZrHg",
"formula_anonymous": "AB",
"energy": -9.1907815,
"energy_per_atom": -4.59539075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.1907815,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.031989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.518000Z",
"spacegroup": 123
},
{
"id": "mp-1608",
"created_at": "2022-09-04T14:42:46.238197Z",
"structure_string": "Zr1 Hg3\n1.0\n4.459485 0.000000 0.000000\n0.000000 4.459485 0.000000\n0.000000 0.000000 4.459485\nZr Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"Hg"
],
"chemical_system": "Hg-Zr",
"density": 12.975510383240808,
"density_atomic": 0.04510304561812733,
"volume": 88.68580702657391,
"volume_molar": 13.351960333205628,
"formula_full": "Zr1 Hg3",
"formula_reduced": "ZrHg3",
"formula_anonymous": "AB3",
"energy": -9.72332533,
"energy_per_atom": -2.4308313325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.72332533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.666000Z",
"spacegroup": 221
},
{
"id": "mp-1188042",
"created_at": "2022-09-04T14:42:58.187716Z",
"structure_string": "Zr2 Hg6\n1.0\n3.227215 -5.589700 0.000000\n3.227215 5.589700 0.000000\n0.000000 0.000000 4.880334\nZr Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n0.169087 0.338173 0.250000 Hg\n0.661827 0.830913 0.250000 Hg\n0.169087 0.830913 0.250000 Hg\n0.830913 0.661827 0.750000 Hg\n0.338173 0.169087 0.750000 Hg\n0.830913 0.169087 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Hg"
],
"chemical_system": "Hg-Zr",
"density": 13.071114752110695,
"density_atomic": 0.04543536766813318,
"volume": 176.07428773182193,
"volume_molar": 13.25430181172216,
"formula_full": "Zr2 Hg6",
"formula_reduced": "ZrHg3",
"formula_anonymous": "AB3",
"energy": -19.25482608,
"energy_per_atom": -2.40685326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.25482608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.080000Z",
"spacegroup": 194
},
{
"id": "mp-1207395",
"created_at": "2022-09-04T14:42:00.268125Z",
"structure_string": "Zr2 Hg6 S4 Br12\n1.0\n7.664032 0.000000 0.000000\n0.000000 7.143609 0.000000\n0.000000 0.353280 13.674626\nZr Hg S Br\n2 6 4 12\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.704698 0.492156 0.259398 Hg\n0.295302 0.507844 0.740602 Hg\n0.204698 0.507844 0.240602 Hg\n0.795302 0.492156 0.759398 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.960914 0.637539 0.331808 S\n0.039086 0.362461 0.668192 S\n0.460914 0.362461 0.168192 S\n0.539086 0.637539 0.831808 S\n0.449162 0.851698 0.327621 Br\n0.550838 0.148302 0.672379 Br\n0.949162 0.148302 0.172379 Br\n0.050838 0.851698 0.827621 Br\n0.298903 0.865768 0.065872 Br\n0.701097 0.134232 0.934128 Br\n0.798903 0.134232 0.434128 Br\n0.201097 0.865768 0.565872 Br\n0.850383 0.679916 0.060469 Br\n0.149617 0.320084 0.939531 Br\n0.350383 0.320084 0.439531 Br\n0.649617 0.679916 0.560469 Br\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Zr",
"Hg",
"S",
"Br"
],
"chemical_system": "Br-Hg-S-Zr",
"density": 5.485290467188817,
"density_atomic": 0.03205684662235137,
"volume": 748.670019940957,
"volume_molar": 18.785817678651874,
"formula_full": "Zr2 Hg6 S4 Br12",
"formula_reduced": "ZrHg3(SBr3)2",
"formula_anonymous": "AB2C3D6",
"energy": -81.71340824,
"energy_per_atom": -3.4047253433333338,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.29340824,
"band_gap": 1.8586,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.974000Z",
"spacegroup": 14
},
{
"id": "mp-554183",
"created_at": "2022-09-04T14:41:53.249584Z",
"structure_string": "Zr2 Hg6 S4 Cl12\n1.0\n7.544576 0.000000 0.000000\n0.000000 6.784090 0.000000\n0.000000 0.341387 13.279956\nZr Hg S Cl\n2 6 4 12\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.794725 0.991566 0.759524 Hg\n0.205275 0.008434 0.240476 Hg\n0.294725 0.008434 0.740476 Hg\n0.705275 0.991566 0.259524 Hg\n0.000000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.960958 0.152608 0.332007 S\n0.460958 0.847392 0.167993 S\n0.539042 0.152608 0.832007 S\n0.039042 0.847392 0.667993 S\n0.950559 0.647516 0.167268 Cl\n0.287000 0.366947 0.063768 Cl\n0.713000 0.633053 0.936232 Cl\n0.549441 0.647516 0.667268 Cl\n0.787000 0.633053 0.436232 Cl\n0.853172 0.186549 0.059417 Cl\n0.450559 0.352484 0.332732 Cl\n0.049441 0.352484 0.832732 Cl\n0.146828 0.813451 0.940583 Cl\n0.213000 0.366947 0.563768 Cl\n0.646828 0.186549 0.559417 Cl\n0.353172 0.813451 0.440583 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Zr",
"Hg",
"S",
"Cl"
],
"chemical_system": "Cl-Hg-S-Zr",
"density": 4.738675899448305,
"density_atomic": 0.03530922351355259,
"volume": 679.7090848171209,
"volume_molar": 17.055432435914504,
"formula_full": "Zr2 Hg6 S4 Cl12",
"formula_reduced": "ZrHg3(SCl3)2",
"formula_anonymous": "AB2C3D6",
"energy": -90.69609351,
"energy_per_atom": -3.77900389625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.31609351,
"band_gap": 2.5687,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.912000Z",
"spacegroup": 14
},
{
"id": "mp-569970",
"created_at": "2022-09-04T14:45:18.358060Z",
"structure_string": "Zr2 Hg6 Se4 Br12\n1.0\n7.793283 0.000000 0.000000\n0.000000 7.187285 0.000000\n0.000000 0.484507 13.887218\nZr Hg Se Br\n2 6 4 12\ndirect\n0.000000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.199859 0.007114 0.238602 Hg\n0.800141 0.992886 0.761398 Hg\n0.300141 0.007114 0.738602 Hg\n0.699859 0.992886 0.261398 Hg\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.541903 0.162208 0.831909 Se\n0.958097 0.162208 0.331909 Se\n0.458097 0.837792 0.168091 Se\n0.041903 0.837792 0.668091 Se\n0.202425 0.369078 0.563687 Br\n0.050187 0.356441 0.829305 Br\n0.449813 0.356441 0.329305 Br\n0.702425 0.630922 0.936313 Br\n0.297575 0.369078 0.063687 Br\n0.146510 0.817977 0.938780 Br\n0.550187 0.643559 0.670695 Br\n0.853490 0.182023 0.061220 Br\n0.797575 0.630922 0.436313 Br\n0.646510 0.182023 0.561220 Br\n0.949813 0.643559 0.170695 Br\n0.353490 0.817977 0.438780 Br\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Zr",
"Hg",
"Se",
"Br"
],
"chemical_system": "Br-Hg-Se-Zr",
"density": 5.679897820314794,
"density_atomic": 0.030853943152648527,
"volume": 777.8584371294475,
"volume_molar": 19.518220832279763,
"formula_full": "Zr2 Hg6 Se4 Br12",
"formula_reduced": "ZrHg3(SeBr3)2",
"formula_anonymous": "AB2C3D6",
"energy": -79.87506149999999,
"energy_per_atom": -3.3281275624999993,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.5790615,
"band_gap": 1.9368,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004357,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00Z",
"spacegroup": 14
},
{
"id": "mp-570520",
"created_at": "2022-09-04T14:40:31.139150Z",
"structure_string": "Zr2 Hg6 Se4 Cl12\n1.0\n7.732309 0.000000 0.000000\n0.000000 6.785931 0.000000\n0.000000 0.416863 13.497250\nZr Hg Se Cl\n2 6 4 12\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.294358 0.006852 0.739137 Hg\n0.794358 0.993148 0.760863 Hg\n0.205642 0.006852 0.239137 Hg\n0.500000 0.000000 0.000000 Hg\n0.705642 0.993148 0.260863 Hg\n0.000000 0.000000 0.500000 Hg\n0.462922 0.821024 0.168990 Se\n0.962922 0.178976 0.331010 Se\n0.037078 0.821024 0.668990 Se\n0.537078 0.178976 0.831010 Se\n0.351056 0.809168 0.441771 Cl\n0.221935 0.363415 0.565567 Cl\n0.050503 0.351511 0.835917 Cl\n0.278065 0.363415 0.065567 Cl\n0.778065 0.636585 0.434433 Cl\n0.148944 0.809168 0.941771 Cl\n0.449497 0.351511 0.335917 Cl\n0.851056 0.190832 0.058229 Cl\n0.949497 0.648489 0.164083 Cl\n0.550503 0.648489 0.664083 Cl\n0.648944 0.190832 0.558229 Cl\n0.721935 0.636585 0.934433 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Zr",
"Hg",
"Se",
"Cl"
],
"chemical_system": "Cl-Hg-Se-Zr",
"density": 4.987771570208066,
"density_atomic": 0.033888106959812446,
"volume": 708.2130621359686,
"volume_molar": 17.770661451055954,
"formula_full": "Zr2 Hg6 Se4 Cl12",
"formula_reduced": "ZrHg3(SeCl3)2",
"formula_anonymous": "AB2C3D6",
"energy": -88.79509904,
"energy_per_atom": -3.699795793333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.53909904,
"band_gap": 2.5759,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.571000Z",
"spacegroup": 14
},
{
"id": "mp-1200713",
"created_at": "2022-09-04T14:42:22.044383Z",
"structure_string": "Zr8 Hg32 P16 Cl48\n1.0\n13.316852 0.000000 0.000000\n0.000000 13.617712 0.000000\n0.000000 0.000000 16.530004\nZr Hg P Cl\n8 32 16 48\ndirect\n0.301833 0.010462 0.886896 Zr\n0.801833 0.489538 0.113104 Zr\n0.698167 0.510462 0.613104 Zr\n0.198167 0.989538 0.386896 Zr\n0.698167 0.989538 0.113104 Zr\n0.198167 0.510462 0.886896 Zr\n0.301833 0.489538 0.386896 Zr\n0.801833 0.010462 0.613104 Zr\n0.730671 0.237470 0.872164 Hg\n0.230671 0.262530 0.127836 Hg\n0.269329 0.737470 0.627836 Hg\n0.769329 0.762530 0.372164 Hg\n0.269329 0.762530 0.127836 Hg\n0.769329 0.737470 0.872164 Hg\n0.730671 0.262530 0.372164 Hg\n0.230671 0.237470 0.627836 Hg\n0.478942 0.293651 0.995299 Hg\n0.978942 0.206349 0.004701 Hg\n0.521058 0.793651 0.504701 Hg\n0.021058 0.706349 0.495299 Hg\n0.521058 0.706349 0.004701 Hg\n0.021058 0.793651 0.995299 Hg\n0.478942 0.206349 0.495299 Hg\n0.978942 0.293651 0.504701 Hg\n0.479681 0.245848 0.745953 Hg\n0.979681 0.254152 0.254047 Hg\n0.520319 0.745848 0.754047 Hg\n0.020319 0.754152 0.245953 Hg\n0.520319 0.754152 0.254047 Hg\n0.020319 0.745848 0.745953 Hg\n0.479681 0.254152 0.245953 Hg\n0.979681 0.245848 0.754047 Hg\n0.589471 0.492177 0.855104 Hg\n0.089471 0.007823 0.144896 Hg\n0.410529 0.992177 0.644896 Hg\n0.910529 0.507823 0.355104 Hg\n0.410529 0.507823 0.144896 Hg\n0.910529 0.992177 0.855104 Hg\n0.589471 0.007823 0.355104 Hg\n0.089471 0.492177 0.644896 Hg\n0.901038 0.171878 0.872997 P\n0.401038 0.328122 0.127003 P\n0.098962 0.671878 0.627003 P\n0.598962 0.828122 0.372997 P\n0.098962 0.828122 0.127003 P\n0.598962 0.671878 0.872997 P\n0.901038 0.328122 0.372997 P\n0.401038 0.171878 0.627003 P\n0.564785 0.313150 0.864612 P\n0.064785 0.186850 0.135388 P\n0.435215 0.813150 0.635388 P\n0.935215 0.686850 0.364612 P\n0.435215 0.686850 0.135388 P\n0.935215 0.813150 0.864612 P\n0.564785 0.186850 0.364612 P\n0.064785 0.313150 0.635388 P\n0.359611 0.098006 0.010270 Cl\n0.859611 0.401994 0.989730 Cl\n0.640389 0.598006 0.489730 Cl\n0.140389 0.901994 0.510270 Cl\n0.640389 0.901994 0.989730 Cl\n0.140389 0.598006 0.010270 Cl\n0.359611 0.401994 0.510270 Cl\n0.859611 0.098006 0.489730 Cl\n0.127110 0.011874 0.947555 Cl\n0.627110 0.488126 0.052445 Cl\n0.872890 0.511874 0.552445 Cl\n0.372890 0.988126 0.447555 Cl\n0.872890 0.988126 0.052445 Cl\n0.372890 0.511874 0.947555 Cl\n0.127110 0.488126 0.447555 Cl\n0.627110 0.011874 0.552445 Cl\n0.265822 0.170185 0.821036 Cl\n0.765822 0.329815 0.178964 Cl\n0.734178 0.670185 0.678964 Cl\n0.234178 0.829815 0.321036 Cl\n0.734178 0.829815 0.178964 Cl\n0.234178 0.670185 0.821036 Cl\n0.265822 0.329815 0.321036 Cl\n0.765822 0.170185 0.678964 Cl\n0.228568 0.928916 0.765431 Cl\n0.728568 0.571084 0.234569 Cl\n0.771432 0.428916 0.734569 Cl\n0.271432 0.071084 0.265431 Cl\n0.771432 0.071084 0.234569 Cl\n0.271432 0.428916 0.765431 Cl\n0.228568 0.571084 0.265431 Cl\n0.728568 0.928916 0.734569 Cl\n0.335681 0.850019 0.953048 Cl\n0.835681 0.649981 0.046952 Cl\n0.664319 0.350019 0.546952 Cl\n0.164319 0.149981 0.453048 Cl\n0.664319 0.149981 0.046952 Cl\n0.164319 0.350019 0.953048 Cl\n0.335681 0.649981 0.453048 Cl\n0.835681 0.850019 0.546952 Cl\n0.472942 0.011898 0.827086 Cl\n0.972942 0.488102 0.172914 Cl\n0.527058 0.511898 0.672914 Cl\n0.027058 0.988102 0.327086 Cl\n0.527058 0.988102 0.172914 Cl\n0.027058 0.511898 0.827086 Cl\n0.472942 0.488102 0.327086 Cl\n0.972942 0.011898 0.672914 Cl\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Zr",
"Hg",
"P",
"Cl"
],
"chemical_system": "Cl-Hg-P-Zr",
"density": 5.177212848669309,
"density_atomic": 0.03469402302870019,
"volume": 2997.634489201996,
"volume_molar": 17.35786234712031,
"formula_full": "Zr8 Hg32 P16 Cl48",
"formula_reduced": "ZrHg4(PCl3)2",
"formula_anonymous": "AB2C4D6",
"energy": -376.61070239,
"energy_per_atom": -3.6212567537499996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.13870239,
"band_gap": 2.1134,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.200000Z",
"spacegroup": 61
},
{
"id": "mp-1096176",
"created_at": "2022-09-04T14:42:22.653127Z",
"structure_string": "Zr1 Hg1 Au2\n1.0\n-5.596874 5.700732 8.062146\n5.596874 -5.700732 8.062146\n5.596874 5.700732 -8.062146\nZr Hg Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Hg\n0.000000 0.235812 0.235812 Au\n0.000000 0.764188 0.764188 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Hg",
"Au"
],
"chemical_system": "Au-Hg-Zr",
"density": 1.106690792306335,
"density_atomic": 0.003887524926931789,
"volume": 1028.932309163862,
"volume_molar": 154.90937995741538,
"formula_full": "Zr1 Hg1 Au2",
"formula_reduced": "ZrHgAu2",
"formula_anonymous": "ABC2",
"energy": -9.94798299,
"energy_per_atom": -2.4869957475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.94798299,
"band_gap": 0.5265999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.804000Z",
"spacegroup": 71
},
{
"id": "mp-1202051",
"created_at": "2022-09-04T14:42:10.482755Z",
"structure_string": "Zr4 Hg4 H40 C24 O68\n1.0\n17.093628 0.000000 0.000000\n0.000000 9.072975 0.000000\n0.000000 2.709338 9.757502\nZr Hg H C O\n4 4 40 24 68\ndirect\n0.405221 0.803280 0.893000 Zr\n0.905221 0.196720 0.607000 Zr\n0.594779 0.196720 0.107000 Zr\n0.094779 0.803280 0.393000 Zr\n0.376812 0.438749 0.482498 Hg\n0.876812 0.561251 0.017502 Hg\n0.623188 0.561251 0.517502 Hg\n0.123188 0.438749 0.982498 Hg\n0.444355 0.115648 0.016689 H\n0.944355 0.884352 0.483311 H\n0.555645 0.884352 0.983311 H\n0.055645 0.115648 0.516689 H\n0.436047 0.109914 0.177477 H\n0.936047 0.890086 0.322523 H\n0.563953 0.890086 0.822523 H\n0.063953 0.109914 0.677477 H\n0.193050 0.407173 0.508660 H\n0.693050 0.592827 0.991340 H\n0.806950 0.592827 0.491340 H\n0.306950 0.407173 0.008660 H\n0.210535 0.339265 0.385263 H\n0.710535 0.660735 0.114737 H\n0.789465 0.660735 0.614737 H\n0.289465 0.339265 0.885263 H\n0.249596 0.761745 0.993267 H\n0.749596 0.238255 0.506733 H\n0.750404 0.238255 0.006733 H\n0.250404 0.761745 0.493267 H\n0.277420 0.922375 0.019847 H\n0.777420 0.077625 0.480153 H\n0.722580 0.077625 0.980153 H\n0.222580 0.922375 0.519847 H\n0.294375 0.016795 0.199594 H\n0.794375 0.983205 0.300406 H\n0.705625 0.983205 0.800406 H\n0.205625 0.016795 0.699594 H\n0.268308 0.143052 0.068642 H\n0.768308 0.856948 0.431358 H\n0.731692 0.856948 0.931358 H\n0.231692 0.143052 0.568642 H\n0.603981 0.922908 0.612019 H\n0.103981 0.077092 0.887981 H\n0.396019 0.077092 0.387981 H\n0.896019 0.922908 0.112019 H\n0.599176 0.080924 0.651662 H\n0.099176 0.919076 0.848338 H\n0.400824 0.919076 0.348338 H\n0.900824 0.080924 0.151662 H\n0.564178 0.392760 0.302066 C\n0.064178 0.607240 0.197934 C\n0.435822 0.607240 0.697934 C\n0.935822 0.392760 0.802066 C\n0.653063 0.358916 0.314971 C\n0.153063 0.641084 0.185029 C\n0.346937 0.641084 0.685029 C\n0.846937 0.358916 0.814971 C\n0.404921 0.698313 0.206470 C\n0.904921 0.301687 0.293530 C\n0.595079 0.301687 0.793530 C\n0.095079 0.698313 0.706470 C\n0.377920 0.553872 0.164515 C\n0.877920 0.446128 0.335485 C\n0.622080 0.446128 0.835485 C\n0.122080 0.553872 0.664515 C\n0.886756 0.847613 0.736147 C\n0.386756 0.152387 0.763853 C\n0.113244 0.152387 0.263853 C\n0.613244 0.847613 0.236147 C\n0.406782 0.086864 0.641803 C\n0.906782 0.913136 0.858197 C\n0.593218 0.913136 0.358197 C\n0.093218 0.086864 0.141803 C\n0.530819 0.457678 0.381263 O\n0.030819 0.542322 0.118737 O\n0.469181 0.542322 0.618737 O\n0.969181 0.457678 0.881263 O\n0.469324 0.653132 0.792581 O\n0.969324 0.346868 0.707419 O\n0.530676 0.346868 0.207419 O\n0.030676 0.653132 0.292581 O\n0.319903 0.707191 0.771892 O\n0.819903 0.292809 0.728108 O\n0.680097 0.292809 0.228108 O\n0.180097 0.707191 0.271892 O\n0.307113 0.607216 0.592850 O\n0.807113 0.392784 0.907150 O\n0.692887 0.392784 0.407150 O\n0.192887 0.607216 0.092850 O\n0.926700 0.190552 0.394750 O\n0.426700 0.809448 0.105250 O\n0.073300 0.809448 0.605250 O\n0.573300 0.190552 0.894750 O\n0.902573 0.297028 0.171592 O\n0.402573 0.702972 0.328408 O\n0.097427 0.702972 0.828408 O\n0.597427 0.297028 0.671592 O\n0.377330 0.570984 0.033916 O\n0.877330 0.429016 0.466084 O\n0.622670 0.429016 0.966084 O\n0.122670 0.570984 0.533916 O\n0.856399 0.564486 0.248574 O\n0.356399 0.435514 0.251426 O\n0.143601 0.435514 0.751426 O\n0.643601 0.564486 0.748574 O\n0.896632 0.945813 0.618360 O\n0.396632 0.054187 0.881640 O\n0.103368 0.054187 0.381640 O\n0.603368 0.945813 0.118360 O\n0.363114 0.285946 0.744959 O\n0.863115 0.714054 0.755041 O\n0.636886 0.714054 0.255041 O\n0.136886 0.285946 0.244959 O\n0.409030 0.172075 0.521032 O\n0.909030 0.827925 0.978968 O\n0.590970 0.827925 0.478968 O\n0.090970 0.172075 0.021032 O\n0.579112 0.056346 0.325016 O\n0.079112 0.943654 0.174984 O\n0.420888 0.943654 0.674984 O\n0.920888 0.056346 0.825016 O\n0.467899 0.153380 0.090877 O\n0.967899 0.846620 0.409123 O\n0.532101 0.846620 0.909123 O\n0.032101 0.153380 0.590877 O\n0.229990 0.340643 0.476422 O\n0.729990 0.659357 0.023578 O\n0.770010 0.659357 0.523578 O\n0.270010 0.340643 0.976422 O\n0.284688 0.850674 0.958030 O\n0.784688 0.149326 0.541970 O\n0.715312 0.149326 0.041970 O\n0.215312 0.850674 0.458030 O\n0.261352 0.033193 0.117291 O\n0.761352 0.966807 0.382709 O\n0.738648 0.966807 0.882709 O\n0.238648 0.033193 0.617291 O\n0.613432 0.972476 0.686919 O\n0.113432 0.027524 0.813081 O\n0.386568 0.027524 0.313081 O\n0.886568 0.972476 0.186919 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Zr",
"Hg",
"H",
"C",
"O"
],
"chemical_system": "C-H-Hg-O-Zr",
"density": 2.835199552872161,
"density_atomic": 0.09251356656277222,
"volume": 1513.2915657835688,
"volume_molar": 6.509467728621035,
"formula_full": "Zr4 Hg4 H40 C24 O68",
"formula_reduced": "ZrHgH10C6O17",
"formula_anonymous": "ABC6D10E17",
"energy": -946.9929618700002,
"energy_per_atom": -6.764235441928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -900.27696187,
"band_gap": 3.2128,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041218,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.812000Z",
"spacegroup": 14
},
{
"id": "mp-1016871",
"created_at": "2022-09-04T14:43:11.375834Z",
"structure_string": "Zr1 Hg1 O3\n1.0\n4.185010 0.000000 0.000000\n0.000000 4.185010 0.000000\n0.000000 0.000000 4.185010\nZr Hg O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Hg\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": [
"Zr",
"Hg",
"O"
],
"chemical_system": "Hg-O-Zr",
"density": 7.698366167909752,
"density_atomic": 0.06821509748795888,
"volume": 73.29755705300552,
"volume_molar": 8.828164118746601,
"formula_full": "Zr1 Hg1 O3",
"formula_reduced": "ZrHgO3",
"formula_anonymous": "ABC3",
"energy": -34.66326021,
"energy_per_atom": -6.932652041999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.60226021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0440064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.061000Z",
"spacegroup": 221
}
]
}