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_full&page=88",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=86",
"results": [
{
"id": "mp-680067",
"created_at": "2022-09-04T14:39:32.837402Z",
"structure_string": "Ag8 C4 S4 N4 Cl4 O16\n1.0\n2.405619 7.699669 0.000000\n-2.405619 7.699669 0.000000\n0.000000 6.307750 17.310987\nAg C S N Cl O\n8 4 4 4 4 16\ndirect\n0.858483 0.408432 0.868029 Ag\n0.591568 0.141517 0.631971 Ag\n0.408432 0.858483 0.368029 Ag\n0.141517 0.591568 0.131971 Ag\n0.500000 0.000000 0.500000 Ag\n0.214970 0.785030 0.750000 Ag\n0.785030 0.214970 0.250000 Ag\n0.000000 0.500000 0.000000 Ag\n0.789344 0.269839 0.066110 C\n0.730161 0.210656 0.433890 C\n0.210656 0.730161 0.933890 C\n0.269839 0.789344 0.566110 C\n0.300076 0.834487 0.858106 S\n0.834487 0.300076 0.358106 S\n0.165513 0.699924 0.641894 S\n0.699924 0.165513 0.141894 S\n0.851720 0.344312 0.011580 N\n0.344312 0.851720 0.511580 N\n0.655688 0.148280 0.488420 N\n0.148280 0.655688 0.988420 N\n0.869561 0.492325 0.657195 Cl\n0.507675 0.130439 0.842805 Cl\n0.130439 0.507675 0.342805 Cl\n0.492325 0.869561 0.157195 Cl\n0.549278 0.972806 0.918958 O\n0.332825 0.834783 0.170503 O\n0.450722 0.027194 0.081042 O\n0.575102 0.809487 0.659705 O\n0.424898 0.190513 0.340295 O\n0.972293 0.607641 0.282899 O\n0.027707 0.392359 0.717101 O\n0.834783 0.332825 0.670503 O\n0.027194 0.450722 0.581042 O\n0.809487 0.575102 0.159705 O\n0.607641 0.972293 0.782899 O\n0.392359 0.027707 0.217101 O\n0.667175 0.165217 0.829497 O\n0.165217 0.667175 0.329497 O\n0.972806 0.549278 0.418958 O\n0.190513 0.424898 0.840295 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Ag",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Ag-C-Cl-N-O-S",
"density": 3.8661682552669463,
"density_atomic": 0.06237481412381282,
"volume": 641.2844761445022,
"volume_molar": 9.654763456362636,
"formula_full": "Ag8 C4 S4 N4 Cl4 O16",
"formula_reduced": "Ag2CSNClO4",
"formula_anonymous": "ABCDE2F4",
"energy": -205.9892463,
"energy_per_atom": -5.1497311575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.5412463,
"band_gap": 2.5336,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006434,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.839000Z",
"spacegroup": 15
},
{
"id": "mp-542298",
"created_at": "2022-09-04T14:45:20.253437Z",
"structure_string": "Ag8 F20\n1.0\n5.196657 0.000000 0.000000\n2.239945 7.250851 0.000000\n0.157411 0.365082 11.439417\nAg F\n8 20\ndirect\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.042808 0.277890 0.753370 Ag\n0.957192 0.722110 0.246630 Ag\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.045985 0.784815 0.765612 Ag\n0.954015 0.215185 0.234388 Ag\n0.449793 0.266717 0.427666 F\n0.550207 0.733283 0.572334 F\n0.672741 0.770909 0.095500 F\n0.327259 0.229091 0.904500 F\n0.479903 0.161585 0.132415 F\n0.520097 0.838415 0.867585 F\n0.944035 0.023463 0.846506 F\n0.055965 0.976537 0.153494 F\n0.638920 0.877982 0.345921 F\n0.361080 0.122018 0.654079 F\n0.793533 0.339081 0.601036 F\n0.206467 0.660919 0.398964 F\n0.872057 0.355942 0.081259 F\n0.127943 0.644058 0.918741 F\n0.721738 0.438446 0.849118 F\n0.278262 0.561554 0.150882 F\n0.153859 0.545109 0.686144 F\n0.846141 0.454891 0.313856 F\n0.951318 0.922431 0.617475 F\n0.048682 0.077569 0.382525 F\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Ag",
"F"
],
"chemical_system": "Ag-F",
"density": 4.7882094009161555,
"density_atomic": 0.0649592656097666,
"volume": 431.0393557742163,
"volume_molar": 9.270641691328747,
"formula_full": "Ag8 F20",
"formula_reduced": "Ag2F5",
"formula_anonymous": "A2B5",
"energy": -99.87313797,
"energy_per_atom": -3.5668977846428573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.63313797,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001108,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.403000Z",
"spacegroup": 2
},
{
"id": "mp-676555",
"created_at": "2022-09-04T14:41:31.911031Z",
"structure_string": "Ag8 Ge1 Te6\n1.0\n8.213640 0.000000 0.000000\n3.790120 7.379973 0.000000\n4.074987 2.435820 7.160221\nAg Ge Te\n8 1 6\ndirect\n0.393399 0.416310 0.840302 Ag\n0.440837 0.374474 0.367627 Ag\n0.025902 0.641749 0.331075 Ag\n0.373837 0.036483 0.984438 Ag\n0.009261 0.666292 0.004471 Ag\n0.027943 0.025903 0.662202 Ag\n0.048380 0.015132 0.330667 Ag\n0.966763 0.343276 0.015544 Ag\n0.721112 0.750567 0.726157 Ge\n0.052603 0.993731 0.989180 Te\n0.618915 0.648432 0.552843 Te\n0.629028 0.653285 0.098584 Te\n0.652127 0.135350 0.616787 Te\n0.115211 0.644226 0.614188 Te\n0.241683 0.289789 0.230934 Te\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ag",
"Ge",
"Te"
],
"chemical_system": "Ag-Ge-Te",
"density": 6.508545292316334,
"density_atomic": 0.03456005262451322,
"volume": 434.0271168846716,
"volume_molar": 17.425149276909767,
"formula_full": "Ag8 Ge1 Te6",
"formula_reduced": "Ag8GeTe6",
"formula_anonymous": "AB6C8",
"energy": -48.48075527,
"energy_per_atom": -3.2320503513333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.94875527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.248000Z",
"spacegroup": 1
},
{
"id": "mp-676799",
"created_at": "2022-09-04T14:41:02.275480Z",
"structure_string": "Ag8 Ge1 Te6\n1.0\n8.181406 0.000000 0.000000\n3.878402 7.214256 0.000000\n3.947975 2.424314 6.988022\nAg Ge Te\n8 1 6\ndirect\n0.192654 0.816052 0.223540 Ag\n0.847694 0.174967 0.238083 Ag\n0.202114 0.203940 0.606667 Ag\n0.212520 0.199546 0.946400 Ag\n0.598755 0.374020 0.982902 Ag\n0.022101 0.012356 0.550409 Ag\n0.014521 0.594198 0.015030 Ag\n0.589508 0.005152 0.019323 Ag\n0.511238 0.501157 0.523341 Ge\n0.983487 0.993643 0.961737 Te\n0.252563 0.259988 0.229070 Te\n0.611007 0.607447 0.146439 Te\n0.603043 0.115743 0.624403 Te\n0.123758 0.600786 0.624526 Te\n0.660937 0.636605 0.619029 Te\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ag",
"Ge",
"Te"
],
"chemical_system": "Ag-Ge-Te",
"density": 6.848997970441339,
"density_atomic": 0.03636783945608787,
"volume": 412.45232668032594,
"volume_molar": 16.55897312038951,
"formula_full": "Ag8 Ge1 Te6",
"formula_reduced": "Ag8GeTe6",
"formula_anonymous": "AB6C8",
"energy": -49.04804417,
"energy_per_atom": -3.269869611333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.51604417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.234000Z",
"spacegroup": 1
},
{
"id": "mp-685969",
"created_at": "2022-09-04T14:42:21.083534Z",
"structure_string": "Ag8 Ge1 Te6\n1.0\n8.154333 0.000000 0.000000\n3.628819 7.316011 0.000000\n3.885442 2.456673 6.912890\nAg Ge Te\n8 1 6\ndirect\n0.120326 0.796801 0.779453 Ag\n0.830295 0.164104 0.764484 Ag\n0.784594 0.792427 0.415848 Ag\n0.690080 0.337344 0.059587 Ag\n0.349014 0.665785 0.024105 Ag\n0.982333 0.995052 0.448603 Ag\n0.431200 0.999384 0.973646 Ag\n0.033256 0.412781 0.972291 Ag\n0.508859 0.514001 0.459938 Ge\n0.013953 0.995190 0.048126 Te\n0.759470 0.742765 0.786624 Te\n0.421770 0.395332 0.840464 Te\n0.889726 0.405498 0.366980 Te\n0.401541 0.891790 0.371586 Te\n0.355482 0.356646 0.379168 Te\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ag",
"Ge",
"Te"
],
"chemical_system": "Ag-Ge-Te",
"density": 6.849807337833671,
"density_atomic": 0.03637213715678983,
"volume": 412.4035916652164,
"volume_molar": 16.557016526249974,
"formula_full": "Ag8 Ge1 Te6",
"formula_reduced": "Ag8GeTe6",
"formula_anonymous": "AB6C8",
"energy": -49.27245469,
"energy_per_atom": -3.2848303126666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.74045469,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.185000Z",
"spacegroup": 1
},
{
"id": "mp-983589",
"created_at": "2022-09-04T14:47:27.052239Z",
"structure_string": "Ag8 Ge4 O12\n1.0\n4.754682 0.000000 0.000000\n0.000000 7.140597 0.000000\n0.000000 0.000000 10.552329\nAg Ge O\n8 4 12\ndirect\n0.596352 0.622091 0.624046 Ag\n0.903648 0.377909 0.124046 Ag\n0.096352 0.877909 0.375954 Ag\n0.403648 0.122091 0.875954 Ag\n0.980305 0.393102 0.779214 Ag\n0.519695 0.606898 0.279214 Ag\n0.480305 0.106898 0.220786 Ag\n0.019695 0.893102 0.720786 Ag\n0.532591 0.131343 0.564049 Ge\n0.967409 0.868657 0.064049 Ge\n0.032591 0.368657 0.435951 Ge\n0.467409 0.631343 0.935951 Ge\n0.704628 0.140728 0.713131 O\n0.795372 0.859272 0.213131 O\n0.204628 0.359272 0.286869 O\n0.295372 0.640728 0.786869 O\n0.283368 0.323578 0.561289 O\n0.216632 0.676422 0.061289 O\n0.783368 0.176422 0.438711 O\n0.716632 0.823578 0.938711 O\n0.627068 0.413913 0.960862 O\n0.872932 0.586087 0.460862 O\n0.127068 0.086087 0.039138 O\n0.372932 0.913913 0.539138 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ag",
"Ge",
"O"
],
"chemical_system": "Ag-Ge-O",
"density": 6.236313812434952,
"density_atomic": 0.06698952824914971,
"volume": 358.2649501686053,
"volume_molar": 8.989674830373861,
"formula_full": "Ag8 Ge4 O12",
"formula_reduced": "Ag2GeO3",
"formula_anonymous": "AB2C3",
"energy": -129.41171979,
"energy_per_atom": -5.39215499125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.16771979,
"band_gap": 0.2116,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.847000Z",
"spacegroup": 19
},
{
"id": "mp-707277",
"created_at": "2022-09-04T14:43:56.866951Z",
"structure_string": "Ag8 H16 C16 N24 O8\n1.0\n6.594189 0.000000 0.000000\n0.000000 9.959038 0.000000\n0.000000 0.000000 13.204380\nAg H C N O\n8 16 16 24 8\ndirect\n0.554591 0.210181 0.327680 Ag\n0.054591 0.289819 0.672320 Ag\n0.445409 0.710181 0.172320 Ag\n0.945409 0.789819 0.827680 Ag\n0.445409 0.789819 0.672320 Ag\n0.945409 0.710181 0.327680 Ag\n0.554591 0.289819 0.827680 Ag\n0.054591 0.210181 0.172320 Ag\n0.149215 0.255134 0.418414 H\n0.649215 0.244866 0.581586 H\n0.850785 0.755134 0.081586 H\n0.350785 0.744866 0.918414 H\n0.850785 0.744866 0.581586 H\n0.350785 0.755134 0.418414 H\n0.149215 0.244866 0.918414 H\n0.649215 0.255134 0.081586 H\n0.984375 0.381939 0.464772 H\n0.484375 0.118061 0.535228 H\n0.015625 0.881939 0.035228 H\n0.515625 0.618061 0.964772 H\n0.015625 0.618061 0.535228 H\n0.515625 0.881939 0.464772 H\n0.984375 0.118061 0.964772 H\n0.484375 0.381939 0.035228 H\n0.558573 0.505641 0.344601 C\n0.058573 0.994359 0.655399 C\n0.441427 0.005641 0.155399 C\n0.941427 0.494359 0.844601 C\n0.441427 0.494359 0.655399 C\n0.941427 0.005641 0.344601 C\n0.558573 0.994359 0.844601 C\n0.058573 0.505641 0.155399 C\n0.247946 0.450826 0.407161 C\n0.747946 0.049174 0.592839 C\n0.752054 0.950826 0.092839 C\n0.252054 0.549174 0.907161 C\n0.752054 0.549174 0.592839 C\n0.252054 0.950826 0.407161 C\n0.247946 0.049174 0.907161 C\n0.747946 0.450826 0.092839 C\n0.678324 0.589083 0.321729 N\n0.178324 0.910917 0.678271 N\n0.321676 0.089083 0.178271 N\n0.821676 0.410917 0.821729 N\n0.321676 0.410917 0.678271 N\n0.821676 0.089083 0.321729 N\n0.678324 0.910917 0.821729 N\n0.178324 0.589083 0.178271 N\n0.430720 0.410158 0.364217 N\n0.930720 0.089842 0.635783 N\n0.569280 0.910158 0.135783 N\n0.069280 0.589842 0.864217 N\n0.569280 0.589842 0.635783 N\n0.069280 0.910158 0.364217 N\n0.430720 0.089842 0.864217 N\n0.930720 0.410158 0.135783 N\n0.109080 0.354227 0.422897 N\n0.609080 0.145773 0.577103 N\n0.890920 0.854227 0.077103 N\n0.390920 0.645773 0.922897 N\n0.890920 0.645773 0.577103 N\n0.390920 0.854227 0.422897 N\n0.109080 0.145773 0.922897 N\n0.609080 0.354227 0.077103 N\n0.213549 0.572638 0.429296 O\n0.713549 0.927362 0.570704 O\n0.786451 0.072638 0.070704 O\n0.286451 0.427362 0.929296 O\n0.786451 0.427362 0.570704 O\n0.286451 0.072638 0.429296 O\n0.213549 0.927362 0.929296 O\n0.713549 0.572638 0.070704 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Ag",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-O",
"density": 2.9401791556034476,
"density_atomic": 0.08303012701474659,
"volume": 867.1551229496786,
"volume_molar": 7.252958626608432,
"formula_full": "Ag8 H16 C16 N24 O8",
"formula_reduced": "AgH2C2N3O",
"formula_anonymous": "ABC2D2E3",
"energy": -490.90610849,
"energy_per_atom": -6.818140395694445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.74610849,
"band_gap": 3.2954,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.325000Z",
"spacegroup": 61
},
{
"id": "mp-24053",
"created_at": "2022-09-04T14:39:29.201715Z",
"structure_string": "Ag8 H16 Cl8 O40\n1.0\n8.054777 0.000000 0.000000\n0.000000 8.137476 0.000000\n0.000000 0.000000 13.756879\nAg H Cl O\n8 16 8 40\ndirect\n0.885945 0.237000 0.160793 Ag\n0.385945 0.763000 0.339207 Ag\n0.614055 0.737000 0.839207 Ag\n0.114055 0.263000 0.660793 Ag\n0.114055 0.763000 0.839207 Ag\n0.614055 0.237000 0.660793 Ag\n0.385945 0.263000 0.160793 Ag\n0.885945 0.737000 0.339207 Ag\n0.654489 0.404975 0.036674 H\n0.154489 0.595025 0.463326 H\n0.845511 0.904975 0.963326 H\n0.345511 0.095025 0.536674 H\n0.345511 0.595025 0.963326 H\n0.845511 0.404975 0.536674 H\n0.154489 0.095025 0.036674 H\n0.654489 0.904975 0.463326 H\n0.650514 0.508256 0.133110 H\n0.150514 0.491744 0.366890 H\n0.849486 0.008256 0.866890 H\n0.349486 0.991744 0.633110 H\n0.349486 0.491744 0.866890 H\n0.849486 0.508256 0.633110 H\n0.150514 0.991744 0.133110 H\n0.650514 0.008256 0.366890 H\n0.618254 0.364739 0.376152 Cl\n0.118254 0.635261 0.123848 Cl\n0.881746 0.864739 0.623848 Cl\n0.381746 0.135261 0.876152 Cl\n0.381746 0.635261 0.623848 Cl\n0.881746 0.364739 0.876152 Cl\n0.118254 0.135261 0.376152 Cl\n0.618254 0.864739 0.123848 Cl\n0.643189 0.394867 0.107744 O\n0.143189 0.605133 0.392256 O\n0.856811 0.894867 0.892256 O\n0.356811 0.105133 0.607744 O\n0.356811 0.605133 0.892256 O\n0.856811 0.394867 0.607744 O\n0.143189 0.105133 0.107744 O\n0.643189 0.894867 0.392256 O\n0.509407 0.465926 0.315293 O\n0.009407 0.534074 0.184707 O\n0.990593 0.965926 0.684707 O\n0.490593 0.034074 0.815293 O\n0.490593 0.534074 0.684707 O\n0.990593 0.465926 0.815293 O\n0.009407 0.034074 0.315293 O\n0.509407 0.965926 0.184707 O\n0.673901 0.222659 0.317736 O\n0.173901 0.777341 0.182264 O\n0.826099 0.722659 0.682264 O\n0.326099 0.277341 0.817736 O\n0.326099 0.777341 0.682264 O\n0.826099 0.222659 0.817736 O\n0.173901 0.277341 0.317736 O\n0.673901 0.722659 0.182264 O\n0.764240 0.462166 0.405289 O\n0.264240 0.537834 0.094711 O\n0.735760 0.962166 0.594711 O\n0.235760 0.037834 0.905289 O\n0.235760 0.537834 0.594711 O\n0.735760 0.462166 0.905289 O\n0.264240 0.037834 0.405289 O\n0.764240 0.962166 0.094711 O\n0.531846 0.306986 0.462066 O\n0.031846 0.693014 0.037934 O\n0.968154 0.806986 0.537934 O\n0.468154 0.193014 0.962066 O\n0.468154 0.693014 0.537934 O\n0.968154 0.306986 0.962066 O\n0.031846 0.193014 0.462066 O\n0.531846 0.806986 0.037934 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ag",
"H",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-H-O",
"density": 3.3197303226416515,
"density_atomic": 0.07984897342464711,
"volume": 901.7022625587775,
"volume_molar": 7.541913817693663,
"formula_full": "Ag8 H16 Cl8 O40",
"formula_reduced": "AgH2ClO5",
"formula_anonymous": "ABC2D5",
"energy": -340.22305412000003,
"energy_per_atom": -4.725320196111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.74305412,
"band_gap": 2.8242,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020378,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.793000Z",
"spacegroup": 61
},
{
"id": "mp-860963",
"created_at": "2022-09-04T14:45:03.713000Z",
"structure_string": "Ag8 H16 S12 O48\n1.0\n7.195957 0.000000 0.000000\n0.000000 10.352227 0.000000\n0.000000 0.000000 14.192696\nAg H S O\n8 16 12 48\ndirect\n0.247436 0.129845 0.163103 Ag\n0.376485 0.155983 0.810829 Ag\n0.876485 0.344017 0.310829 Ag\n0.747436 0.370155 0.663103 Ag\n0.252564 0.629845 0.163103 Ag\n0.123515 0.655983 0.810829 Ag\n0.623515 0.844017 0.310829 Ag\n0.752564 0.870155 0.663103 Ag\n0.080034 0.055584 0.367021 H\n0.081922 0.049854 0.579515 H\n0.704425 0.177038 0.005800 H\n0.550423 0.240038 0.480423 H\n0.050423 0.259962 0.980423 H\n0.204425 0.322962 0.505800 H\n0.581922 0.450146 0.079515 H\n0.580034 0.444416 0.867021 H\n0.419966 0.555584 0.367021 H\n0.418078 0.549854 0.579515 H\n0.795575 0.677038 0.005800 H\n0.949577 0.740038 0.480423 H\n0.449577 0.759962 0.980423 H\n0.295575 0.822962 0.505800 H\n0.918078 0.950146 0.079515 H\n0.919966 0.944416 0.867021 H\n0.713115 0.078309 0.138652 S\n0.774969 0.095418 0.481161 S\n0.864404 0.145868 0.830390 S\n0.364404 0.354132 0.330390 S\n0.274969 0.404582 0.981161 S\n0.213115 0.421691 0.638652 S\n0.786885 0.578309 0.138652 S\n0.725031 0.595418 0.481161 S\n0.635596 0.645868 0.830390 S\n0.135596 0.854132 0.330390 S\n0.225031 0.904582 0.981161 S\n0.286885 0.921691 0.638652 S\n0.181944 0.004038 0.334781 O\n0.642930 0.006193 0.439999 O\n0.565103 0.043387 0.203284 O\n0.224562 0.046332 0.586103 O\n0.867831 0.045827 0.567467 O\n0.915864 0.146344 0.414665 O\n0.874481 0.144229 0.176175 O\n0.043427 0.164752 0.785025 O\n0.615882 0.161167 0.061220 O\n0.865716 0.193781 0.929878 O\n0.706490 0.197442 0.776659 O\n0.662388 0.216378 0.520243 O\n0.162388 0.283622 0.020243 O\n0.206490 0.302558 0.276659 O\n0.365716 0.306219 0.429878 O\n0.115882 0.338833 0.561220 O\n0.543427 0.335248 0.285025 O\n0.374481 0.355771 0.676175 O\n0.415865 0.353656 0.914665 O\n0.367831 0.454173 0.067467 O\n0.724562 0.453668 0.086103 O\n0.065103 0.456613 0.703284 O\n0.142930 0.493807 0.939999 O\n0.681944 0.495962 0.834781 O\n0.318056 0.504038 0.334781 O\n0.857070 0.506193 0.439999 O\n0.934897 0.543387 0.203284 O\n0.275438 0.546332 0.586103 O\n0.632169 0.545827 0.567467 O\n0.584136 0.646344 0.414665 O\n0.625519 0.644229 0.176175 O\n0.456573 0.664752 0.785025 O\n0.884118 0.661167 0.061220 O\n0.634284 0.693781 0.929878 O\n0.793510 0.697442 0.776659 O\n0.837612 0.716378 0.520243 O\n0.337612 0.783622 0.020243 O\n0.293510 0.802558 0.276659 O\n0.134284 0.806219 0.429878 O\n0.384118 0.838833 0.561220 O\n0.956573 0.835248 0.285025 O\n0.125519 0.855771 0.676175 O\n0.084136 0.853656 0.914665 O\n0.132169 0.954173 0.067467 O\n0.775438 0.953668 0.086103 O\n0.434897 0.956613 0.703284 O\n0.357070 0.993807 0.939999 O\n0.818056 0.995962 0.834781 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Ag",
"H",
"S",
"O"
],
"chemical_system": "Ag-H-O-S",
"density": 3.1911550258767005,
"density_atomic": 0.07944965936584236,
"volume": 1057.2732554233448,
"volume_molar": 7.579819483265258,
"formula_full": "Ag8 H16 S12 O48",
"formula_reduced": "Ag2H4(SO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -485.96197329,
"energy_per_atom": -5.7852615867857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -452.98597329000006,
"band_gap": 2.8821,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.710000Z",
"spacegroup": 33
},
{
"id": "mp-697268",
"created_at": "2022-09-04T14:45:28.515668Z",
"structure_string": "Ag8 H16 S8 N8 O24\n1.0\n7.963279 0.000000 0.000000\n0.000000 8.218353 0.000000\n0.000000 0.000000 11.870045\nAg H S N O\n8 16 8 8 24\ndirect\n0.616096 0.250467 0.896808 Ag\n0.116096 0.749533 0.603192 Ag\n0.383904 0.249533 0.396808 Ag\n0.883904 0.750467 0.103192 Ag\n0.383904 0.749533 0.103192 Ag\n0.883904 0.250467 0.396808 Ag\n0.616096 0.750467 0.603192 Ag\n0.116096 0.249533 0.896808 Ag\n0.493244 0.136802 0.106123 H\n0.993244 0.863198 0.393877 H\n0.506756 0.363198 0.606123 H\n0.006756 0.636802 0.893877 H\n0.506756 0.863198 0.893877 H\n0.006756 0.136802 0.606123 H\n0.493244 0.636802 0.393877 H\n0.993244 0.363198 0.106123 H\n0.704384 0.117085 0.112342 H\n0.204384 0.882915 0.387658 H\n0.295616 0.382915 0.612342 H\n0.795616 0.617085 0.887658 H\n0.295616 0.882915 0.887658 H\n0.795616 0.117085 0.612342 H\n0.704384 0.617085 0.387658 H\n0.204384 0.382915 0.112342 H\n0.880321 0.368966 0.663343 S\n0.380321 0.631034 0.836657 S\n0.119679 0.131034 0.163343 S\n0.619679 0.868966 0.336657 S\n0.119679 0.631034 0.336657 S\n0.619679 0.368966 0.163343 S\n0.880321 0.868966 0.836657 S\n0.380321 0.131034 0.663343 S\n0.606927 0.192777 0.089205 N\n0.106927 0.807223 0.410795 N\n0.393073 0.307223 0.589205 N\n0.893073 0.692777 0.910795 N\n0.393073 0.807223 0.910795 N\n0.893073 0.192777 0.589205 N\n0.606927 0.692777 0.410795 N\n0.106927 0.307223 0.089205 N\n0.865376 0.328793 0.784999 O\n0.365376 0.671207 0.715001 O\n0.134624 0.171207 0.284999 O\n0.634624 0.828793 0.215001 O\n0.134624 0.671207 0.215001 O\n0.634624 0.328793 0.284999 O\n0.865376 0.828793 0.715001 O\n0.365376 0.171207 0.784999 O\n0.727822 0.447194 0.620059 O\n0.227822 0.552806 0.879941 O\n0.272178 0.052806 0.120059 O\n0.772178 0.947194 0.379941 O\n0.272178 0.552806 0.379941 O\n0.772178 0.447194 0.120059 O\n0.727822 0.947194 0.879941 O\n0.227822 0.052806 0.620059 O\n0.537849 0.548072 0.863035 O\n0.037849 0.451928 0.636965 O\n0.462151 0.951928 0.363035 O\n0.962151 0.048072 0.136965 O\n0.462151 0.451928 0.136965 O\n0.962151 0.548072 0.363035 O\n0.537849 0.048072 0.636965 O\n0.037849 0.951928 0.863035 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Ag",
"H",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-S",
"density": 3.487724566794192,
"density_atomic": 0.08238551963772625,
"volume": 776.8355444188144,
"volume_molar": 7.309707806033332,
"formula_full": "Ag8 H16 S8 N8 O24",
"formula_reduced": "AgH2SNO3",
"formula_anonymous": "ABCD2E3",
"energy": -360.68643819,
"energy_per_atom": -5.63572559671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.31043819,
"band_gap": 2.8033,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009941,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.263000Z",
"spacegroup": 61
},
{
"id": "mp-707364",
"created_at": "2022-09-04T14:44:10.692132Z",
"structure_string": "Ag8 H24 C8 N24 O32\n1.0\n16.847434 0.000000 0.000000\n0.000000 6.718299 0.000000\n0.000000 3.659393 10.081022\nAg H C N O\n8 24 8 24 32\ndirect\n0.814707 0.073726 0.772675 Ag\n0.685293 0.073726 0.272675 Ag\n0.185293 0.926274 0.227325 Ag\n0.314707 0.926274 0.727325 Ag\n0.972808 0.605517 0.325877 Ag\n0.527192 0.605517 0.825877 Ag\n0.027192 0.394483 0.674123 Ag\n0.472808 0.394483 0.174123 Ag\n0.088141 0.631340 0.117860 H\n0.411859 0.631340 0.617860 H\n0.911859 0.368660 0.882140 H\n0.588141 0.368660 0.382140 H\n0.187813 0.576097 0.106225 H\n0.312187 0.576097 0.606225 H\n0.812187 0.423903 0.893775 H\n0.687813 0.423903 0.393775 H\n0.191661 0.176362 0.421313 H\n0.308339 0.176362 0.921313 H\n0.808339 0.823638 0.578687 H\n0.691661 0.823638 0.078687 H\n0.247695 0.320662 0.285071 H\n0.252305 0.320662 0.785071 H\n0.752305 0.679338 0.714929 H\n0.747695 0.679338 0.214929 H\n0.954666 0.180304 0.153547 H\n0.545334 0.180304 0.653547 H\n0.045334 0.819696 0.846453 H\n0.454666 0.819696 0.346453 H\n0.854871 0.276456 0.143168 H\n0.645129 0.276456 0.643168 H\n0.145129 0.723544 0.856832 H\n0.354871 0.723544 0.356832 H\n0.129594 0.400133 0.278519 C\n0.370406 0.400133 0.778519 C\n0.870406 0.599867 0.721481 C\n0.629594 0.599867 0.221481 C\n0.881072 0.018200 0.304818 C\n0.618928 0.018200 0.804818 C\n0.118928 0.981800 0.695182 C\n0.381072 0.981800 0.195182 C\n0.140011 0.573502 0.166388 N\n0.359989 0.573502 0.666388 N\n0.859989 0.426498 0.833612 N\n0.640011 0.426498 0.333612 N\n0.192902 0.268330 0.323272 N\n0.307098 0.268330 0.823272 N\n0.807098 0.731670 0.676728 N\n0.692902 0.731670 0.176728 N\n0.940606 0.876623 0.361341 N\n0.559394 0.876623 0.861341 N\n0.059394 0.123377 0.638659 N\n0.440606 0.123377 0.138659 N\n0.898917 0.177643 0.193190 N\n0.601083 0.177643 0.693190 N\n0.101083 0.822357 0.806810 N\n0.398917 0.822357 0.306810 N\n0.920123 0.810570 0.002024 N\n0.579877 0.810570 0.502024 N\n0.079877 0.189430 0.997976 N\n0.420123 0.189430 0.497976 N\n0.825944 0.368064 0.482471 N\n0.674056 0.368064 0.982471 N\n0.174056 0.631936 0.517529 N\n0.325944 0.631936 0.017529 N\n0.854157 0.840014 0.045817 O\n0.645843 0.840014 0.545817 O\n0.145843 0.159986 0.954183 O\n0.354157 0.159986 0.454183 O\n0.934513 0.885354 0.877325 O\n0.565487 0.885354 0.377325 O\n0.065487 0.114646 0.122675 O\n0.434513 0.114646 0.622675 O\n0.975132 0.705636 0.079299 O\n0.524868 0.705636 0.579299 O\n0.024868 0.294364 0.920701 O\n0.475132 0.294364 0.420701 O\n0.830644 0.495948 0.363510 O\n0.669356 0.495948 0.863510 O\n0.169356 0.504052 0.636490 O\n0.330644 0.504052 0.136490 O\n0.886716 0.274686 0.542895 O\n0.613284 0.274686 0.042895 O\n0.113284 0.725314 0.457105 O\n0.386716 0.725314 0.957105 O\n0.758604 0.335227 0.540213 O\n0.741396 0.335227 0.040213 O\n0.241396 0.664773 0.459787 O\n0.258604 0.664773 0.959787 O\n0.063901 0.362822 0.338693 O\n0.436099 0.362822 0.838693 O\n0.936099 0.637178 0.661307 O\n0.563901 0.637178 0.161307 O\n0.813870 0.988642 0.362928 O\n0.686130 0.988642 0.862928 O\n0.186130 0.011358 0.637072 O\n0.313870 0.011358 0.137072 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Ag",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-O",
"density": 2.6651764305711962,
"density_atomic": 0.08413439545854759,
"volume": 1141.031554060414,
"volume_molar": 7.157763156409754,
"formula_full": "Ag8 H24 C8 N24 O32",
"formula_reduced": "AgH3CN3O4",
"formula_anonymous": "ABC3D3E4",
"energy": -594.95366361,
"energy_per_atom": -6.197433995937501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.30566361,
"band_gap": 0.8278,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002445,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.583000Z",
"spacegroup": 14
},
{
"id": "mp-769355",
"created_at": "2022-09-04T14:42:05.205744Z",
"structure_string": "Ag8 H24 O16\n1.0\n6.140151 0.000000 0.000000\n0.000000 6.327028 0.000000\n0.000000 0.000000 12.199793\nAg H O\n8 24 16\ndirect\n0.305821 0.659546 0.079905 Ag\n0.805821 0.840454 0.079905 Ag\n0.805821 0.340454 0.420095 Ag\n0.305821 0.159546 0.420095 Ag\n0.694179 0.840454 0.579905 Ag\n0.194179 0.659546 0.579905 Ag\n0.694179 0.340454 0.920095 Ag\n0.194179 0.159546 0.920095 Ag\n0.898333 0.423794 0.134167 H\n0.398333 0.076206 0.134167 H\n0.572896 0.276213 0.134675 H\n0.072896 0.223787 0.134675 H\n0.621959 0.559028 0.213072 H\n0.121959 0.940972 0.213072 H\n0.621959 0.059028 0.286928 H\n0.121959 0.440972 0.286928 H\n0.072896 0.723787 0.365325 H\n0.572896 0.776213 0.365325 H\n0.898333 0.923794 0.365833 H\n0.398333 0.576206 0.365833 H\n0.601667 0.423794 0.634167 H\n0.101667 0.076206 0.634167 H\n0.927104 0.276213 0.634675 H\n0.427104 0.223787 0.634675 H\n0.378041 0.940972 0.713072 H\n0.878041 0.559028 0.713072 H\n0.378041 0.440972 0.786928 H\n0.878041 0.059028 0.786928 H\n0.927104 0.776213 0.865325 H\n0.427104 0.723787 0.865325 H\n0.601667 0.923794 0.865833 H\n0.101667 0.576206 0.865833 H\n0.142862 0.973857 0.134291 O\n0.642862 0.526143 0.134291 O\n0.056308 0.382802 0.140559 O\n0.556308 0.117198 0.140559 O\n0.056308 0.882802 0.359441 O\n0.556308 0.617198 0.359441 O\n0.142862 0.473857 0.365709 O\n0.642862 0.026143 0.365709 O\n0.357138 0.973857 0.634291 O\n0.857138 0.526143 0.634291 O\n0.443692 0.382802 0.640559 O\n0.943692 0.117198 0.640559 O\n0.443692 0.882802 0.859441 O\n0.943692 0.617198 0.859441 O\n0.357138 0.473857 0.865709 O\n0.857138 0.026143 0.865709 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ag",
"H",
"O"
],
"chemical_system": "Ag-H-O",
"density": 4.005088740433466,
"density_atomic": 0.10127679927730775,
"volume": 473.9486273511703,
"volume_molar": 5.946219472744861,
"formula_full": "Ag8 H24 O16",
"formula_reduced": "AgH3O2",
"formula_anonymous": "AB2C3",
"energy": -228.68526909,
"energy_per_atom": -4.764276439375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.69326909,
"band_gap": 1.0711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.044000Z",
"spacegroup": 61
}
]
}