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=-nelements&page=14",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=12",
"results": [
{
"id": "mp-1202925",
"created_at": "2022-09-04T14:48:21.526809Z",
"structure_string": "Sb4 H10 C6 S2 Cl12 O10 F6\n1.0\n14.480530 0.000000 0.000000\n0.000000 7.069092 0.000000\n0.000000 2.615496 9.694213\nSb H C S Cl O F\n4 10 6 2 12 10 6\ndirect\n0.361270 0.660260 0.727167 Sb\n0.861270 0.339740 0.272833 Sb\n0.638730 0.339740 0.272833 Sb\n0.138730 0.660260 0.727167 Sb\n0.311512 0.132483 0.660408 H\n0.811512 0.867517 0.339592 H\n0.688488 0.867517 0.339592 H\n0.188488 0.132483 0.660408 H\n0.250000 0.301766 0.426875 H\n0.750000 0.698234 0.573125 H\n0.188044 0.087550 0.419151 H\n0.688044 0.912450 0.580849 H\n0.811956 0.912450 0.580849 H\n0.311956 0.087550 0.419151 H\n0.250000 0.080044 0.616797 C\n0.750000 0.919956 0.383203 C\n0.250000 0.140710 0.461070 C\n0.750000 0.859290 0.538930 C\n0.250000 0.915846 0.078812 C\n0.750000 0.084154 0.921188 C\n0.250000 0.678188 0.026302 S\n0.750000 0.321812 0.973698 S\n0.384754 0.641322 0.500325 Cl\n0.884754 0.358678 0.499675 Cl\n0.615246 0.358678 0.499675 Cl\n0.115246 0.641322 0.500325 Cl\n0.458323 0.400057 0.830654 Cl\n0.958323 0.599943 0.169346 Cl\n0.541677 0.599943 0.169346 Cl\n0.041677 0.400057 0.830654 Cl\n0.470073 0.908333 0.716647 Cl\n0.970073 0.091667 0.283353 Cl\n0.529927 0.091667 0.283353 Cl\n0.029927 0.908333 0.716647 Cl\n0.250000 0.864552 0.672675 O\n0.750000 0.135448 0.327325 O\n0.250000 0.492940 0.762338 O\n0.750000 0.507060 0.237662 O\n0.335638 0.695092 0.940322 O\n0.835638 0.304908 0.059678 O\n0.664362 0.304908 0.059678 O\n0.164362 0.695092 0.940322 O\n0.250000 0.524774 0.151241 O\n0.750000 0.475226 0.848759 O\n0.250000 0.069450 0.966660 F\n0.750000 0.930550 0.033340 F\n0.325961 0.922520 0.154986 F\n0.825961 0.077480 0.845014 F\n0.674039 0.077480 0.845014 F\n0.174039 0.922520 0.154986 F\n",
"nsites": 50,
"nelements": 7,
"elements": [
"Sb",
"H",
"C",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.230138996156349,
"density_atomic": 0.05038593883092134,
"volume": 992.3403465356392,
"volume_molar": 11.952026497329594,
"formula_full": "Sb4 H10 C6 S2 Cl12 O10 F6",
"formula_reduced": "Sb2H5C3SCl6O5F3",
"formula_anonymous": "AB2C3D3E5F5G6",
"energy": -256.20536394,
"energy_per_atom": -5.1241072787999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.19536394,
"band_gap": 2.6963,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:57.661000Z",
"spacegroup": 11
},
{
"id": "mp-1202475",
"created_at": "2022-09-04T14:39:34.577140Z",
"structure_string": "Ag2 H48 C18 S6 N12 Cl2 O8\n1.0\n10.036843 0.000000 0.000000\n-1.058948 10.236707 0.000000\n-2.988439 -0.476201 10.505488\nAg H C S N Cl O\n2 48 18 6 12 2 8\ndirect\n0.533361 0.152745 0.451142 Ag\n0.466639 0.847255 0.548858 Ag\n0.746808 0.886358 0.735680 H\n0.253192 0.113642 0.264320 H\n0.255957 0.278854 0.715753 H\n0.744043 0.721146 0.284247 H\n0.590539 0.119473 0.223424 H\n0.409461 0.880527 0.776576 H\n0.921142 0.203701 0.808320 H\n0.078858 0.796299 0.191680 H\n0.478524 0.505057 0.607896 H\n0.521476 0.494943 0.392104 H\n0.845175 0.329283 0.139999 H\n0.154825 0.670717 0.860001 H\n0.002638 0.015440 0.898586 H\n0.997362 0.984560 0.101414 H\n0.006161 0.030130 0.737578 H\n0.993839 0.969870 0.262422 H\n0.980050 0.872014 0.798609 H\n0.019950 0.127986 0.201391 H\n0.826837 0.394615 0.832127 H\n0.173163 0.605385 0.167873 H\n0.654177 0.314666 0.774045 H\n0.345823 0.685334 0.225955 H\n0.750703 0.360696 0.664482 H\n0.249297 0.639304 0.335518 H\n0.167599 0.072194 0.640503 H\n0.832401 0.927806 0.359497 H\n0.236603 0.087681 0.507861 H\n0.763397 0.912319 0.492139 H\n0.077470 0.154244 0.504952 H\n0.922530 0.845756 0.495048 H\n0.500694 0.552089 0.817200 H\n0.499306 0.447911 0.182800 H\n0.462505 0.382707 0.838231 H\n0.537495 0.617293 0.161769 H\n0.324433 0.483458 0.794332 H\n0.675567 0.516542 0.205668 H\n0.536102 0.124962 0.005506 H\n0.463898 0.875038 0.994494 H\n0.717890 0.119853 0.025021 H\n0.282110 0.880147 0.974979 H\n0.645600 0.272883 0.015579 H\n0.354400 0.727117 0.984421 H\n0.936417 0.503087 0.338816 H\n0.063583 0.496913 0.661184 H\n0.021819 0.365563 0.403851 H\n0.978181 0.634437 0.596149 H\n0.049925 0.431585 0.262333 H\n0.950075 0.568415 0.737667 H\n0.740115 0.081503 0.744524 C\n0.259885 0.918497 0.255476 C\n0.956869 0.973421 0.801120 C\n0.043131 0.026579 0.198880 C\n0.758590 0.324229 0.760106 C\n0.241410 0.675771 0.239894 C\n0.343341 0.339174 0.575052 C\n0.656659 0.660826 0.424948 C\n0.181112 0.137043 0.565218 C\n0.818888 0.862957 0.434782 C\n0.425844 0.465830 0.780901 C\n0.574156 0.534170 0.219099 C\n0.763663 0.247659 0.276522 C\n0.236337 0.752341 0.723478 C\n0.640246 0.173919 0.052049 C\n0.359754 0.826081 0.947951 C\n0.972719 0.410998 0.315255 C\n0.027281 0.589002 0.684745 C\n0.560061 0.067840 0.687361 S\n0.439939 0.932160 0.312639 S\n0.351852 0.318630 0.420237 S\n0.648148 0.681370 0.579763 S\n0.775557 0.240994 0.435367 S\n0.224443 0.759006 0.564633 S\n0.806657 0.973877 0.760828 N\n0.193343 0.026123 0.239172 N\n0.814934 0.198877 0.775006 N\n0.185066 0.801123 0.224994 N\n0.262231 0.257261 0.626006 N\n0.737769 0.742739 0.373994 N\n0.418714 0.441441 0.648006 N\n0.581286 0.558559 0.351994 N\n0.658755 0.177539 0.188567 N\n0.341245 0.822461 0.811433 N\n0.859610 0.321897 0.235439 N\n0.140390 0.678103 0.764561 N\n0.819379 0.676062 0.012120 Cl\n0.180621 0.323938 0.987880 Cl\n0.859229 0.728792 0.145915 O\n0.140771 0.271208 0.854085 O\n0.776312 0.535915 0.009423 O\n0.223688 0.464085 0.990577 O\n0.940974 0.699619 0.963067 O\n0.059026 0.300381 0.036933 O\n0.704777 0.742394 0.936811 O\n0.295223 0.257606 0.063189 O\n",
"nsites": 96,
"nelements": 7,
"elements": [
"Ag",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Ag-C-Cl-H-N-O-S",
"density": 1.5994691607548883,
"density_atomic": 0.08894009691203139,
"volume": 1079.3781807428363,
"volume_molar": 6.771007643443834,
"formula_full": "Ag2 H48 C18 S6 N12 Cl2 O8",
"formula_reduced": "AgH24C9S3N6ClO4",
"formula_anonymous": "ABC3D4E6F9G24",
"energy": -532.4970723399999,
"energy_per_atom": -5.546844503541666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.42307234,
"band_gap": 3.3139,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.639000Z",
"spacegroup": 2
},
{
"id": "mp-1196439",
"created_at": "2022-09-04T14:41:12.431735Z",
"structure_string": "Sn8 P4 H128 C44 N12 Cl8 O4\n1.0\n-0.000000 -13.199300 0.000000\n-13.410591 0.000000 0.000000\n0.000000 0.000000 -15.435763\nSn P H C N Cl O\n8 4 128 44 12 8 4\ndirect\n0.750000 0.288406 0.579232 Sn\n0.750000 0.788406 0.920768 Sn\n0.250000 0.711594 0.420768 Sn\n0.250000 0.211594 0.079232 Sn\n0.750000 0.558616 0.548938 Sn\n0.750000 0.058616 0.951062 Sn\n0.250000 0.441384 0.451062 Sn\n0.250000 0.941384 0.048938 Sn\n0.750000 0.076096 0.407198 P\n0.750000 0.576096 0.092802 P\n0.250000 0.923904 0.592802 P\n0.250000 0.423904 0.907198 P\n0.942064 0.280170 0.640700 H\n0.557936 0.780170 0.859300 H\n0.442064 0.719830 0.359300 H\n0.057936 0.219830 0.140700 H\n0.057936 0.719830 0.359300 H\n0.442064 0.219830 0.140700 H\n0.557936 0.280170 0.640700 H\n0.942064 0.780170 0.859300 H\n0.876541 0.168254 0.669481 H\n0.623459 0.668254 0.830519 H\n0.376541 0.831746 0.330519 H\n0.123459 0.331746 0.169481 H\n0.123459 0.831746 0.330519 H\n0.376541 0.331746 0.169481 H\n0.623459 0.168254 0.669481 H\n0.876541 0.668254 0.830519 H\n0.925000 0.182861 0.561744 H\n0.575000 0.682861 0.938256 H\n0.425000 0.817139 0.438256 H\n0.075000 0.317139 0.061744 H\n0.075000 0.817139 0.438256 H\n0.425000 0.317139 0.061744 H\n0.575000 0.182861 0.561744 H\n0.925000 0.682861 0.938256 H\n0.937373 0.551299 0.622014 H\n0.562627 0.051299 0.877986 H\n0.437373 0.448701 0.377986 H\n0.062627 0.948701 0.122014 H\n0.062627 0.448701 0.377986 H\n0.437373 0.948701 0.122014 H\n0.562627 0.551299 0.622014 H\n0.937373 0.051299 0.877986 H\n0.927859 0.658633 0.552269 H\n0.572141 0.158633 0.947731 H\n0.427859 0.341367 0.447731 H\n0.072141 0.841367 0.052269 H\n0.072141 0.341367 0.447731 H\n0.427859 0.841367 0.052269 H\n0.572141 0.658633 0.552269 H\n0.927859 0.158633 0.947731 H\n0.872708 0.661180 0.658371 H\n0.627292 0.161180 0.841629 H\n0.372708 0.338820 0.341629 H\n0.127292 0.838820 0.158371 H\n0.127292 0.338820 0.341629 H\n0.372708 0.838820 0.158371 H\n0.627292 0.661180 0.658371 H\n0.872708 0.161180 0.841629 H\n0.682476 0.407199 0.449425 H\n0.817524 0.907199 0.050575 H\n0.182476 0.592801 0.550575 H\n0.317524 0.092801 0.949425 H\n0.317524 0.592801 0.550575 H\n0.182476 0.092801 0.949425 H\n0.817524 0.407199 0.449425 H\n0.682476 0.907199 0.050575 H\n0.963351 0.967432 0.296231 H\n0.536649 0.467432 0.203769 H\n0.463351 0.032568 0.703769 H\n0.036649 0.532568 0.796231 H\n0.036649 0.032568 0.703769 H\n0.463351 0.532568 0.796231 H\n0.536649 0.967432 0.296231 H\n0.963351 0.467432 0.203769 H\n0.845724 0.909993 0.323309 H\n0.654276 0.409993 0.176691 H\n0.345724 0.090007 0.676691 H\n0.154276 0.590007 0.823309 H\n0.154276 0.090007 0.676691 H\n0.345724 0.590007 0.823309 H\n0.654276 0.909993 0.323309 H\n0.845724 0.409993 0.176691 H\n0.855500 0.987843 0.229263 H\n0.644500 0.487843 0.270737 H\n0.355500 0.012157 0.770737 H\n0.144500 0.512157 0.729263 H\n0.144500 0.012157 0.770737 H\n0.355500 0.512157 0.729263 H\n0.644500 0.987843 0.229263 H\n0.855500 0.487843 0.270737 H\n0.992881 0.137348 0.320480 H\n0.507119 0.637348 0.179520 H\n0.492881 0.862652 0.679520 H\n0.007119 0.362652 0.820480 H\n0.007119 0.862652 0.679520 H\n0.492881 0.362652 0.820480 H\n0.507119 0.137348 0.320480 H\n0.992881 0.637348 0.179520 H\n0.888656 0.173834 0.253648 H\n0.611344 0.673834 0.246352 H\n0.388656 0.826166 0.746352 H\n0.111344 0.326166 0.753648 H\n0.111344 0.826166 0.746352 H\n0.388656 0.326166 0.753648 H\n0.611344 0.173834 0.253648 H\n0.888656 0.673834 0.246352 H\n0.895356 0.215944 0.363702 H\n0.604644 0.715944 0.136298 H\n0.395356 0.784056 0.636298 H\n0.104644 0.284056 0.863702 H\n0.104644 0.784056 0.636298 H\n0.395356 0.284056 0.863702 H\n0.604644 0.215944 0.363702 H\n0.895356 0.715944 0.136298 H\n0.846346 0.856404 0.503059 H\n0.653654 0.356404 0.996941 H\n0.346346 0.143596 0.496941 H\n0.153654 0.643596 0.003059 H\n0.153654 0.143596 0.496941 H\n0.346346 0.643596 0.003059 H\n0.653654 0.856404 0.503059 H\n0.846346 0.356404 0.996941 H\n0.909313 0.972599 0.483721 H\n0.590687 0.472599 0.016279 H\n0.409313 0.027401 0.516279 H\n0.090687 0.527401 0.983721 H\n0.090687 0.027401 0.516279 H\n0.409313 0.527401 0.983721 H\n0.590687 0.972599 0.483721 H\n0.909313 0.472599 0.016279 H\n0.837865 0.954231 0.581046 H\n0.662135 0.454231 0.918954 H\n0.337865 0.045769 0.418954 H\n0.162135 0.545769 0.081046 H\n0.162135 0.045769 0.418954 H\n0.337865 0.545769 0.081046 H\n0.662135 0.954231 0.581046 H\n0.837865 0.454231 0.918954 H\n0.750000 0.412364 0.490669 C\n0.750000 0.912364 0.009331 C\n0.250000 0.587636 0.509331 C\n0.250000 0.087636 0.990669 C\n0.910946 0.153555 0.320373 C\n0.589054 0.653555 0.179627 C\n0.410946 0.846445 0.679627 C\n0.089054 0.346445 0.820373 C\n0.089054 0.846445 0.679627 C\n0.410946 0.346445 0.820373 C\n0.589054 0.153555 0.320373 C\n0.910946 0.653555 0.179627 C\n0.841449 0.937817 0.511087 C\n0.658551 0.437817 0.988913 C\n0.341449 0.062183 0.488913 C\n0.158551 0.562183 0.011087 C\n0.158551 0.062183 0.488913 C\n0.341449 0.562183 0.011087 C\n0.658551 0.937817 0.511087 C\n0.841449 0.437817 0.988913 C\n0.880502 0.977688 0.296985 C\n0.619498 0.477688 0.203015 C\n0.380502 0.022312 0.703015 C\n0.119498 0.522312 0.796985 C\n0.119498 0.022312 0.703015 C\n0.380502 0.522312 0.796985 C\n0.619498 0.977688 0.296985 C\n0.880502 0.477688 0.203015 C\n0.891269 0.221567 0.617087 C\n0.608731 0.721567 0.882913 C\n0.391269 0.778433 0.382913 C\n0.108731 0.278433 0.117087 C\n0.108731 0.778433 0.382913 C\n0.391269 0.278433 0.117087 C\n0.608731 0.221567 0.617087 C\n0.891269 0.721567 0.882913 C\n0.889797 0.614152 0.602158 C\n0.610203 0.114152 0.897842 C\n0.389797 0.385848 0.397842 C\n0.110203 0.885848 0.102158 C\n0.110203 0.385848 0.397842 C\n0.389797 0.885848 0.102158 C\n0.610203 0.614152 0.602158 C\n0.889797 0.114152 0.897842 C\n0.856967 0.064811 0.350249 N\n0.643033 0.564811 0.149751 N\n0.356967 0.935189 0.649751 N\n0.143033 0.435189 0.850249 N\n0.143033 0.935189 0.649751 N\n0.356967 0.435189 0.850249 N\n0.643033 0.064811 0.350249 N\n0.856967 0.564811 0.149751 N\n0.750000 0.974473 0.467871 N\n0.750000 0.474473 0.032129 N\n0.250000 0.025527 0.532129 N\n0.250000 0.525527 0.967871 N\n0.750000 0.412276 0.707878 Cl\n0.750000 0.912276 0.792122 Cl\n0.250000 0.587724 0.292122 Cl\n0.250000 0.087724 0.207878 Cl\n0.750000 0.660310 0.414923 Cl\n0.750000 0.160310 0.085077 Cl\n0.250000 0.339690 0.585077 Cl\n0.250000 0.839690 0.914923 Cl\n0.750000 0.177196 0.451083 O\n0.750000 0.677196 0.048917 O\n0.250000 0.822804 0.548917 O\n0.250000 0.322804 0.951083 O\n",
"nsites": 208,
"nelements": 7,
"elements": [
"Sn",
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-P-Sn",
"density": 1.3654621536703402,
"density_atomic": 0.07612659689243471,
"volume": 2732.290795737259,
"volume_molar": 7.910692196722203,
"formula_full": "Sn8 P4 H128 C44 N12 Cl8 O4",
"formula_reduced": "Sn2PH32C11N3Cl2O",
"formula_anonymous": "ABC2D2E3F11G32",
"energy": -1079.50377036,
"energy_per_atom": -5.1899219728846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.75577036,
"band_gap": 3.4304,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0061594,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.387000Z",
"spacegroup": 62
},
{
"id": "mp-728213",
"created_at": "2022-09-04T14:41:47.274840Z",
"structure_string": "Zn2 Cr2 H56 C12 N24 Cl10 O16\n1.0\n10.737672 0.000000 0.000000\n-3.512817 10.431430 0.000000\n-2.703693 -3.737585 12.591787\nZn Cr H C N Cl O\n2 2 56 12 24 10 16\ndirect\n0.406524 0.698142 0.669578 Zn\n0.593476 0.301858 0.330422 Zn\n0.960059 0.957298 0.237903 Cr\n0.039941 0.042702 0.762097 Cr\n0.869481 0.290861 0.164160 H\n0.130519 0.709139 0.835840 H\n0.022540 0.393196 0.145668 H\n0.977460 0.606804 0.854332 H\n0.217478 0.323534 0.182103 H\n0.782522 0.676466 0.817897 H\n0.179084 0.156980 0.186808 H\n0.820916 0.843020 0.813192 H\n0.523624 0.833651 0.349921 H\n0.476376 0.166349 0.650079 H\n0.619592 0.002280 0.366023 H\n0.380408 0.997720 0.633977 H\n0.756497 0.713595 0.250232 H\n0.243503 0.286405 0.749768 H\n0.598287 0.667701 0.275473 H\n0.401713 0.332299 0.724527 H\n0.671955 0.617081 0.957677 H\n0.328045 0.382919 0.042323 H\n0.549408 0.683629 0.914897 H\n0.450592 0.316371 0.085103 H\n0.730881 0.001334 0.103642 H\n0.269119 0.998666 0.896358 H\n0.582639 0.901992 0.998078 H\n0.417361 0.098008 0.001922 H\n0.958380 0.726095 0.081684 H\n0.041620 0.273905 0.918316 H\n0.089434 0.662010 0.075505 H\n0.910566 0.337990 0.924495 H\n0.315955 0.816152 0.124740 H\n0.684045 0.183848 0.875260 H\n0.352991 0.977821 0.202096 H\n0.647009 0.022179 0.797904 H\n0.093045 0.606557 0.376228 H\n0.906955 0.393443 0.623772 H\n0.937856 0.575392 0.279655 H\n0.062144 0.424608 0.720345 H\n0.270804 0.823991 0.402818 H\n0.729196 0.176009 0.597182 H\n0.214550 0.955877 0.392929 H\n0.785450 0.044123 0.607071 H\n0.329791 0.259715 0.456340 H\n0.670209 0.740285 0.543660 H\n0.274005 0.381282 0.518032 H\n0.725995 0.618718 0.481968 H\n0.030093 0.332493 0.468374 H\n0.969907 0.667507 0.531626 H\n0.920850 0.167959 0.394464 H\n0.079150 0.832041 0.605536 H\n0.377243 0.625042 0.374111 H\n0.622757 0.374958 0.625889 H\n0.313829 0.631830 0.261069 H\n0.686171 0.368170 0.738931 H\n0.730197 0.407299 0.153241 H\n0.269803 0.592701 0.846759 H\n0.776898 0.494951 0.079130 H\n0.223102 0.505049 0.920870 H\n0.017783 0.215462 0.175996 C\n0.982217 0.784538 0.824004 C\n0.702407 0.870431 0.305580 C\n0.297593 0.129569 0.694420 C\n0.712919 0.808817 0.043322 C\n0.287081 0.191183 0.956678 C\n0.150658 0.865481 0.136994 C\n0.849342 0.134519 0.863006 C\n0.064421 0.769945 0.337663 C\n0.935579 0.230055 0.662337 C\n0.123695 0.201752 0.422973 C\n0.876305 0.798248 0.577027 C\n0.970006 0.312885 0.167730 N\n0.029994 0.687115 0.832270 N\n0.148508 0.234694 0.181051 N\n0.851492 0.765306 0.818949 N\n0.610243 0.905163 0.346132 N\n0.389757 0.094837 0.653868 N\n0.678822 0.740533 0.266557 N\n0.321178 0.259467 0.733443 N\n0.635608 0.692530 0.968569 N\n0.364392 0.307470 0.031431 N\n0.668098 0.910010 0.052315 N\n0.331902 0.089990 0.947685 N\n0.059228 0.741871 0.089153 N\n0.940772 0.258129 0.910847 N\n0.285027 0.893335 0.145173 N\n0.714973 0.106665 0.854827 N\n0.031036 0.639750 0.330599 N\n0.968964 0.360250 0.669401 N\n0.192490 0.857718 0.389073 N\n0.807510 0.142282 0.610927 N\n0.252671 0.286155 0.474808 N\n0.747329 0.713845 0.525192 N\n0.017267 0.237775 0.430228 N\n0.982733 0.762225 0.569772 N\n0.783396 0.468795 0.907889 Cl\n0.216604 0.531205 0.092111 Cl\n0.192946 0.577528 0.554501 Cl\n0.807054 0.422472 0.445499 Cl\n0.516482 0.554211 0.691222 Cl\n0.483518 0.445789 0.308778 Cl\n0.523967 0.859246 0.602880 Cl\n0.476033 0.140754 0.397120 Cl\n0.389916 0.804419 0.833672 Cl\n0.610084 0.195581 0.166328 Cl\n0.933465 0.104252 0.180004 O\n0.066535 0.895748 0.819996 O\n0.810356 0.964763 0.304062 O\n0.189644 0.035237 0.695938 O\n0.826199 0.817654 0.104572 O\n0.173801 0.182346 0.895428 O\n0.115211 0.962981 0.173356 O\n0.884789 0.037019 0.826644 O\n0.968610 0.805953 0.294720 O\n0.031390 0.194047 0.705280 O\n0.106149 0.084379 0.367528 O\n0.893851 0.915621 0.632472 O\n0.355682 0.686243 0.336333 O\n0.644318 0.313757 0.663667 O\n0.785662 0.497922 0.154319 O\n0.214338 0.502078 0.845681 O\n",
"nsites": 122,
"nelements": 7,
"elements": [
"Zn",
"Cr",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cr-H-N-O-Zn",
"density": 1.6271816576737763,
"density_atomic": 0.08650047262156124,
"volume": 1410.3969181041225,
"volume_molar": 6.961974400240342,
"formula_full": "Zn2 Cr2 H56 C12 N24 Cl10 O16",
"formula_reduced": "ZnCrH28C6N12Cl5O8",
"formula_anonymous": "ABC5D6E8F12G28",
"energy": -726.47793671,
"energy_per_atom": -5.954737186147541,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -696.68393671,
"band_gap": 3.4335,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0148159,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.368000Z",
"spacegroup": 2
},
{
"id": "mp-1212630",
"created_at": "2022-09-04T14:41:59.928457Z",
"structure_string": "K2 Ba1 Na2 Ti4 Si8 W4 O28\n1.0\n7.162723 7.153710 0.000000\n-7.162723 7.153710 0.000000\n0.000000 3.846437 7.080434\nK Ba Na Ti Si W O\n2 1 2 4 8 4 28\ndirect\n0.208690 0.208690 0.966737 K\n0.018293 0.018293 0.619804 K\n0.559712 0.559712 0.576846 Ba\n0.755645 0.254747 0.253303 Na\n0.254747 0.755645 0.253303 Na\n0.858728 0.395283 0.770872 Ti\n0.395283 0.858728 0.770872 Ti\n0.139598 0.626649 0.768864 Ti\n0.626649 0.139598 0.768864 Ti\n0.945398 0.727729 0.488786 Si\n0.727729 0.945398 0.488786 Si\n0.202042 0.409521 0.535929 Si\n0.409521 0.202042 0.535929 Si\n0.048366 0.827286 0.039037 Si\n0.827286 0.048366 0.039037 Si\n0.315891 0.529456 0.089491 Si\n0.529456 0.315891 0.089491 Si\n0.947911 0.437242 0.326421 W\n0.437242 0.947911 0.326421 W\n0.805365 0.588680 0.024725 W\n0.588680 0.805365 0.024725 W\n0.291674 0.501705 0.311898 O\n0.501705 0.291674 0.311898 O\n0.875982 0.875982 0.485911 O\n0.245948 0.245948 0.582796 O\n0.244607 0.480851 0.665514 O\n0.480851 0.244607 0.665514 O\n0.084387 0.733781 0.544258 O\n0.733781 0.084387 0.544258 O\n0.965769 0.498433 0.861943 O\n0.498433 0.965769 0.861943 O\n0.682744 0.416856 0.983282 O\n0.416856 0.682744 0.983282 O\n0.036575 0.394674 0.557470 O\n0.394674 0.036575 0.557470 O\n0.406629 0.406629 0.022741 O\n0.973872 0.973872 0.015610 O\n0.165455 0.523489 0.058118 O\n0.523489 0.165455 0.058118 O\n0.877968 0.216848 0.950879 O\n0.216848 0.877968 0.950879 O\n0.756537 0.317800 0.651239 O\n0.317800 0.756537 0.651239 O\n0.008061 0.734857 0.264838 O\n0.734857 0.008061 0.264838 O\n0.998335 0.739268 0.929574 O\n0.739268 0.998335 0.929574 O\n0.827039 0.589026 0.601587 O\n0.589026 0.827039 0.601587 O\n",
"nsites": 49,
"nelements": 7,
"elements": [
"K",
"Ba",
"Na",
"Ti",
"Si",
"W",
"O"
],
"chemical_system": "Ba-K-Na-O-Si-Ti-W",
"density": 4.25888311969573,
"density_atomic": 0.06752999517126473,
"volume": 725.6034873944491,
"volume_molar": 8.917727218441344,
"formula_full": "K2 Ba1 Na2 Ti4 Si8 W4 O28",
"formula_reduced": "K2BaNa2Ti4Si8(WO7)4",
"formula_anonymous": "AB2C2D4E4F8G28",
"energy": -397.0297137600001,
"energy_per_atom": -8.102647219591839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.04171376,
"band_gap": 0.1038999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0032621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.532000Z",
"spacegroup": 8
},
{
"id": "mp-559704",
"created_at": "2022-09-04T14:42:20.322440Z",
"structure_string": "P4 H36 C12 S8 N4 Cl4 O16\n1.0\n22.593440 0.000000 0.000000\n0.000000 5.752495 0.000000\n0.000000 5.276174 8.196510\nP H C S N Cl O\n4 36 12 8 4 4 16\ndirect\n0.424787 0.726454 0.795858 P\n0.075213 0.726454 0.295858 P\n0.575213 0.273546 0.204142 P\n0.924787 0.273546 0.704142 P\n0.911292 0.382767 0.434195 H\n0.568240 0.036479 0.750070 H\n0.289164 0.631571 0.225854 H\n0.931760 0.036479 0.250070 H\n0.848597 0.513216 0.485529 H\n0.258921 0.807692 0.786974 H\n0.643629 0.146828 0.068001 H\n0.151403 0.486784 0.514471 H\n0.752696 0.050640 0.428422 H\n0.466473 0.742001 0.445224 H\n0.252696 0.949360 0.071578 H\n0.789164 0.368429 0.274146 H\n0.247304 0.949360 0.571578 H\n0.604164 0.355264 0.597763 H\n0.411292 0.617233 0.065805 H\n0.241079 0.807692 0.286974 H\n0.033527 0.742001 0.945224 H\n0.356371 0.853172 0.931999 H\n0.966473 0.257999 0.054776 H\n0.104164 0.644736 0.902237 H\n0.758921 0.192308 0.713026 H\n0.710836 0.368429 0.774146 H\n0.210836 0.631571 0.725854 H\n0.651403 0.513216 0.985529 H\n0.588708 0.382767 0.934195 H\n0.395836 0.644736 0.402237 H\n0.741079 0.192308 0.213026 H\n0.431760 0.963521 0.249930 H\n0.143629 0.853172 0.431999 H\n0.747304 0.050640 0.928422 H\n0.533527 0.257999 0.554776 H\n0.856371 0.146828 0.568001 H\n0.088708 0.617233 0.565805 H\n0.895836 0.355264 0.097763 H\n0.348597 0.486784 0.014471 H\n0.068240 0.963521 0.749930 H\n0.879613 0.340649 0.530687 C\n0.075883 0.815775 0.880849 C\n0.120387 0.659351 0.469313 C\n0.249439 0.761087 0.193690 C\n0.250561 0.761087 0.693690 C\n0.424117 0.815775 0.380849 C\n0.620387 0.340649 0.030687 C\n0.749439 0.238913 0.306310 C\n0.924117 0.184225 0.119151 C\n0.575883 0.184225 0.619151 C\n0.379613 0.659351 0.969313 C\n0.750561 0.238913 0.806310 C\n0.112468 0.003525 0.951896 S\n0.808942 0.446203 0.804199 S\n0.191058 0.553797 0.195801 S\n0.887532 0.996475 0.048104 S\n0.308942 0.553797 0.695801 S\n0.691058 0.446203 0.304199 S\n0.612468 0.996475 0.548104 S\n0.387532 0.003525 0.451896 S\n0.128408 0.759318 0.154929 N\n0.371592 0.759318 0.654929 N\n0.628408 0.240682 0.345071 N\n0.871592 0.240682 0.845071 N\n0.459394 0.327049 0.890027 Cl\n0.540606 0.672951 0.109973 Cl\n0.959394 0.672951 0.609973 Cl\n0.040606 0.327049 0.390027 Cl\n0.301887 0.511713 0.563654 O\n0.683134 0.683853 0.140729 O\n0.929062 0.806992 0.046751 O\n0.668367 0.893420 0.631064 O\n0.429062 0.193008 0.453249 O\n0.570938 0.806992 0.546751 O\n0.183134 0.316147 0.359271 O\n0.070938 0.193008 0.953249 O\n0.316866 0.316147 0.859271 O\n0.801887 0.488287 0.936346 O\n0.331633 0.106580 0.368936 O\n0.698113 0.488287 0.436346 O\n0.198113 0.511713 0.063654 O\n0.831633 0.893420 0.131064 O\n0.816866 0.683853 0.640729 O\n0.168367 0.106580 0.868936 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
"P",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-P-S",
"density": 1.5816173015573523,
"density_atomic": 0.07885181657540993,
"volume": 1065.2893445982515,
"volume_molar": 7.63728855154621,
"formula_full": "P4 H36 C12 S8 N4 Cl4 O16",
"formula_reduced": "PH9C3S2NClO4",
"formula_anonymous": "ABCD2E3F4G9",
"energy": -459.48058203,
"energy_per_atom": -5.470006928928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.58858203000005,
"band_gap": 4.0199,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0093423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.972000Z",
"spacegroup": 14
},
{
"id": "mp-1202468",
"created_at": "2022-09-04T14:42:23.678909Z",
"structure_string": "U4 P8 H144 C48 Br8 N24 O16\n1.0\n10.825770 0.000000 0.000000\n0.000000 10.825770 0.000000\n0.000000 -0.000000 24.987677\nU P H C Br N O\n4 8 144 48 8 24 16\ndirect\n0.523846 0.476154 0.750000 U\n0.476154 0.523846 0.250000 U\n0.976154 0.976154 0.500000 U\n0.023846 0.023846 -0.000000 U\n0.282883 0.215739 0.762747 P\n0.717117 0.784261 0.262747 P\n0.715739 0.217117 0.512747 P\n0.284261 0.782883 0.012747 P\n0.784261 0.717117 0.737253 P\n0.215739 0.282883 0.237253 P\n0.217117 0.715739 0.487253 P\n0.782883 0.284261 0.987253 P\n0.239074 0.359679 0.675175 H\n0.760926 0.640321 0.175175 H\n0.859679 0.260926 0.425175 H\n0.140321 0.739074 0.925175 H\n0.640321 0.760926 0.824825 H\n0.359679 0.239074 0.324825 H\n0.260926 0.859679 0.574825 H\n0.739074 0.140321 0.074825 H\n0.091107 0.287519 0.667641 H\n0.908893 0.712481 0.167641 H\n0.787519 0.408893 0.417641 H\n0.212481 0.591107 0.917641 H\n0.712481 0.908893 0.832359 H\n0.287519 0.091107 0.332359 H\n0.408893 0.787519 0.582359 H\n0.591107 0.212481 0.082359 H\n0.215521 0.244827 0.624779 H\n0.784479 0.755173 0.124779 H\n0.744827 0.284479 0.374779 H\n0.255173 0.715521 0.874779 H\n0.755173 0.784479 0.875221 H\n0.244827 0.215521 0.375221 H\n0.284479 0.744827 0.625221 H\n0.715521 0.255173 0.125221 H\n0.222819 0.983319 0.716733 H\n0.777181 0.016681 0.216733 H\n0.483319 0.277181 0.466733 H\n0.516681 0.722819 0.966733 H\n0.016681 0.777181 0.783267 H\n0.983319 0.222819 0.283267 H\n0.277181 0.483319 0.533267 H\n0.722819 0.516681 0.033267 H\n0.236957 0.029246 0.648299 H\n0.763043 0.970754 0.148299 H\n0.529246 0.263043 0.398299 H\n0.470754 0.736957 0.898299 H\n0.970754 0.763043 0.851701 H\n0.029246 0.236957 0.351701 H\n0.263043 0.529246 0.601701 H\n0.736957 0.470754 0.101701 H\n0.093056 0.045433 0.681403 H\n0.906944 0.954567 0.181403 H\n0.545433 0.406944 0.431403 H\n0.454567 0.593056 0.931403 H\n0.954567 0.906944 0.818597 H\n0.045433 0.093056 0.318597 H\n0.406944 0.545433 0.568597 H\n0.593056 0.454567 0.068597 H\n0.282941 0.385515 0.844114 H\n0.717059 0.614485 0.344114 H\n0.885515 0.217059 0.594114 H\n0.114485 0.782941 0.094114 H\n0.614485 0.717059 0.655886 H\n0.385515 0.282941 0.155886 H\n0.217059 0.885515 0.405886 H\n0.782941 0.114485 0.905886 H\n0.178009 0.299004 0.884942 H\n0.821991 0.700996 0.384942 H\n0.799004 0.321991 0.634942 H\n0.200996 0.678009 0.134942 H\n0.700996 0.821991 0.615058 H\n0.299004 0.178009 0.115058 H\n0.321991 0.799004 0.365058 H\n0.678009 0.200996 0.865058 H\n0.122838 0.422847 0.843654 H\n0.877162 0.577153 0.343654 H\n0.922847 0.377162 0.593654 H\n0.077153 0.622838 0.093654 H\n0.577153 0.877162 0.656346 H\n0.422847 0.122838 0.156346 H\n0.377162 0.922847 0.406346 H\n0.622838 0.077153 0.906346 H\n0.036688 0.141909 0.766943 H\n0.963312 0.858091 0.266943 H\n0.641909 0.463312 0.516943 H\n0.358091 0.536688 0.016943 H\n0.858091 0.963312 0.733057 H\n0.141909 0.036688 0.233057 H\n0.463312 0.641909 0.483057 H\n0.536688 0.358091 0.983057 H\n0.975720 0.279618 0.795102 H\n0.024280 0.720382 0.295102 H\n0.779618 0.524280 0.545102 H\n0.220382 0.475720 0.045102 H\n0.720382 0.024280 0.704898 H\n0.279618 0.975720 0.204898 H\n0.524280 0.779618 0.454898 H\n0.475720 0.220382 0.954898 H\n0.026404 0.157435 0.837938 H\n0.973596 0.842565 0.337938 H\n0.657435 0.473596 0.587938 H\n0.342565 0.526404 0.087938 H\n0.842565 0.973596 0.662062 H\n0.157435 0.026404 0.162062 H\n0.473596 0.657435 0.412062 H\n0.526404 0.342565 0.912062 H\n0.472814 0.080801 0.724481 H\n0.527186 0.919199 0.224481 H\n0.580801 0.027186 0.474481 H\n0.419199 0.972814 0.974481 H\n0.919199 0.527186 0.775519 H\n0.080801 0.472814 0.275519 H\n0.027186 0.580801 0.525519 H\n0.972814 0.419199 0.025519 H\n0.449126 0.938650 0.759611 H\n0.550874 0.061350 0.259611 H\n0.438650 0.050874 0.509611 H\n0.561350 0.949126 0.009611 H\n0.061350 0.550874 0.740389 H\n0.938650 0.449126 0.240389 H\n0.050874 0.438650 0.490389 H\n0.949126 0.561350 0.990389 H\n0.537622 0.061698 0.789189 H\n0.462378 0.938302 0.289189 H\n0.561698 0.962378 0.539189 H\n0.438302 0.037622 0.039189 H\n0.938302 0.462378 0.710811 H\n0.061698 0.537622 0.210811 H\n0.962378 0.561698 0.460811 H\n0.037622 0.438302 0.960811 H\n0.220932 0.066725 0.853285 H\n0.779068 0.933275 0.353285 H\n0.566725 0.279068 0.603285 H\n0.433275 0.720932 0.103285 H\n0.933275 0.779068 0.646715 H\n0.066725 0.220932 0.146715 H\n0.279068 0.566725 0.396715 H\n0.720932 0.433275 0.896715 H\n0.380225 0.050014 0.869442 H\n0.619775 0.949986 0.369442 H\n0.550014 0.119775 0.619442 H\n0.449986 0.880225 0.119442 H\n0.949986 0.619775 0.630558 H\n0.050014 0.380225 0.130558 H\n0.119775 0.550014 0.380558 H\n0.880225 0.449986 0.880558 H\n0.301899 0.931798 0.832790 H\n0.698101 0.068202 0.332790 H\n0.431798 0.198101 0.582790 H\n0.568202 0.801899 0.082790 H\n0.068202 0.698101 0.667210 H\n0.931798 0.301899 0.167210 H\n0.198101 0.431798 0.417210 H\n0.801899 0.568202 0.917210 H\n0.191977 0.272759 0.665871 C\n0.808023 0.727241 0.165871 C\n0.772759 0.308023 0.415871 C\n0.227241 0.691977 0.915871 C\n0.727241 0.808023 0.834129 C\n0.272759 0.191977 0.334129 C\n0.308023 0.772759 0.584129 C\n0.691977 0.227241 0.084129 C\n0.194010 0.051809 0.687019 C\n0.805990 0.948191 0.187019 C\n0.551809 0.305990 0.437019 C\n0.448191 0.694010 0.937019 C\n0.948191 0.805990 0.812981 C\n0.051809 0.194010 0.312981 C\n0.305990 0.551809 0.562981 C\n0.694010 0.448191 0.062981 C\n0.189841 0.346329 0.846188 C\n0.810159 0.653671 0.346188 C\n0.846329 0.310159 0.596188 C\n0.153671 0.689841 0.096188 C\n0.653671 0.810159 0.653812 C\n0.346329 0.189841 0.153812 C\n0.310159 0.846329 0.403812 C\n0.689841 0.153671 0.903812 C\n0.045991 0.207032 0.800294 C\n0.954009 0.792968 0.300294 C\n0.707032 0.454009 0.550294 C\n0.292968 0.545991 0.050294 C\n0.792968 0.954009 0.699706 C\n0.207032 0.045991 0.199706 C\n0.454009 0.707032 0.449706 C\n0.545991 0.292968 0.949706 C\n0.457091 0.039678 0.763926 C\n0.542909 0.960322 0.263926 C\n0.539678 0.042909 0.513926 C\n0.460322 0.957091 0.013926 C\n0.960322 0.542909 0.736074 C\n0.039678 0.457091 0.236074 C\n0.042909 0.539678 0.486074 C\n0.957091 0.460322 0.986074 C\n0.309643 0.032485 0.838464 C\n0.690357 0.967515 0.338464 C\n0.532485 0.190357 0.588464 C\n0.467515 0.809643 0.088464 C\n0.967515 0.690357 0.661536 C\n0.032485 0.309643 0.161536 C\n0.190357 0.532485 0.411536 C\n0.809643 0.467515 0.911536 C\n0.709395 0.290605 0.750000 Br\n0.290605 0.709395 0.250000 Br\n0.790605 0.790605 0.500000 Br\n0.209395 0.209395 -0.000000 Br\n0.336951 0.663049 0.750000 Br\n0.663049 0.336951 0.250000 Br\n0.163049 0.163049 0.500000 Br\n0.836951 0.836951 -0.000000 Br\n0.230956 0.176102 0.703141 N\n0.769044 0.823898 0.203141 N\n0.676102 0.269044 0.453141 N\n0.323898 0.730956 0.953141 N\n0.823898 0.769044 0.796859 N\n0.176102 0.230956 0.296859 N\n0.269044 0.676102 0.546859 N\n0.730956 0.323898 0.046859 N\n0.169064 0.262038 0.801445 N\n0.830936 0.737962 0.301445 N\n0.762038 0.330936 0.551445 N\n0.237962 0.669064 0.051445 N\n0.737962 0.830936 0.698555 N\n0.262038 0.169064 0.198555 N\n0.330936 0.762038 0.448555 N\n0.669064 0.237962 0.948555 N\n0.344118 0.088997 0.787719 N\n0.655882 0.911003 0.287719 N\n0.588997 0.155882 0.537719 N\n0.411003 0.844118 0.037719 N\n0.911003 0.655882 0.712281 N\n0.088997 0.344118 0.212281 N\n0.155882 0.588997 0.462281 N\n0.844118 0.411003 0.962281 N\n0.375111 0.321642 0.757182 O\n0.624889 0.678358 0.257182 O\n0.821642 0.124889 0.507182 O\n0.178358 0.875111 0.007182 O\n0.678358 0.624889 0.742818 O\n0.321642 0.375111 0.242818 O\n0.124889 0.821642 0.492818 O\n0.875111 0.178358 0.992818 O\n0.515250 0.468710 0.677673 O\n0.484750 0.531290 0.177673 O\n0.968710 0.984750 0.427673 O\n0.031290 0.015250 0.927673 O\n0.531290 0.484750 0.822327 O\n0.468710 0.515250 0.322327 O\n0.984750 0.968710 0.572327 O\n0.015250 0.031290 0.072327 O\n",
"nsites": 252,
"nelements": 7,
"elements": [
"U",
"P",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-P-U",
"density": 1.7878132037083094,
"density_atomic": 0.08605122660809972,
"volume": 2928.4881800427474,
"volume_molar": 6.99832064849748,
"formula_full": "U4 P8 H144 C48 Br8 N24 O16",
"formula_reduced": "UP2H36C12Br2(N3O2)2",
"formula_anonymous": "AB2C2D4E6F12G36",
"energy": -1442.67608779,
"energy_per_atom": -5.724905110277779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1418.74808779,
"band_gap": 1.5625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.591000Z",
"spacegroup": 92
},
{
"id": "mp-1201024",
"created_at": "2022-09-04T14:42:59.693383Z",
"structure_string": "Sb8 H4 C4 S4 Cl24 O20 F12\n1.0\n10.021826 0.000000 0.000000\n0.000000 9.624809 0.000000\n0.000000 5.558286 17.353246\nSb H C S Cl O F\n8 4 4 4 24 20 12\ndirect\n0.719126 0.223900 0.539887 Sb\n0.780874 0.223900 0.039887 Sb\n0.280874 0.776100 0.460113 Sb\n0.219126 0.776100 0.960113 Sb\n0.952853 0.142984 0.667926 Sb\n0.547147 0.142984 0.167926 Sb\n0.047147 0.857016 0.332074 Sb\n0.452853 0.857016 0.832074 Sb\n0.991660 0.269270 0.505984 H\n0.508340 0.269270 0.005984 H\n0.008340 0.730730 0.494016 H\n0.491660 0.730730 0.994016 H\n0.713677 0.531876 0.679547 C\n0.786323 0.531876 0.179547 C\n0.286323 0.468124 0.320453 C\n0.213677 0.468124 0.820453 C\n0.836764 0.503209 0.606911 S\n0.663236 0.503209 0.106911 S\n0.163236 0.496791 0.393089 S\n0.336764 0.496791 0.893089 S\n0.936480 0.116514 0.798890 Cl\n0.563520 0.116514 0.298890 Cl\n0.063520 0.883486 0.201110 Cl\n0.436480 0.883486 0.701110 Cl\n0.736737 0.357654 0.409547 Cl\n0.763263 0.357654 0.909547 Cl\n0.263263 0.642346 0.590453 Cl\n0.236737 0.642346 0.090453 Cl\n0.177981 0.208040 0.651263 Cl\n0.322019 0.208040 0.151263 Cl\n0.822019 0.791960 0.348737 Cl\n0.677981 0.791960 0.848737 Cl\n0.695678 0.997150 0.519920 Cl\n0.804322 0.997150 0.019920 Cl\n0.304322 0.002850 0.480080 Cl\n0.195678 0.002850 0.980080 Cl\n0.494528 0.272052 0.556167 Cl\n0.005472 0.272052 0.056167 Cl\n0.505472 0.727948 0.443833 Cl\n0.994528 0.727948 0.943833 Cl\n0.983120 0.899060 0.675725 Cl\n0.516880 0.899060 0.175725 Cl\n0.016880 0.100940 0.324275 Cl\n0.483120 0.100940 0.824275 Cl\n0.757365 0.151796 0.651736 O\n0.742635 0.151796 0.151736 O\n0.242635 0.848204 0.348264 O\n0.257365 0.848204 0.848264 O\n0.929185 0.210680 0.546137 O\n0.570815 0.210680 0.046137 O\n0.070815 0.789320 0.453863 O\n0.429185 0.789320 0.953863 O\n0.754254 0.450307 0.552996 O\n0.745746 0.450307 0.052996 O\n0.245746 0.549693 0.447004 O\n0.254254 0.549693 0.947004 O\n0.931229 0.391012 0.652571 O\n0.568771 0.391012 0.152571 O\n0.068771 0.608988 0.347429 O\n0.431229 0.608988 0.847429 O\n0.896215 0.644203 0.571685 O\n0.603785 0.644203 0.071685 O\n0.103785 0.355797 0.428315 O\n0.396215 0.355797 0.928315 O\n0.653352 0.404819 0.716361 F\n0.846648 0.404819 0.216361 F\n0.346648 0.595181 0.283639 F\n0.153352 0.595181 0.783639 F\n0.621884 0.630238 0.642785 F\n0.878116 0.630238 0.142785 F\n0.378116 0.369762 0.357215 F\n0.121884 0.369762 0.857215 F\n0.779804 0.581475 0.730872 F\n0.720196 0.581475 0.230872 F\n0.220196 0.418525 0.269128 F\n0.279804 0.418525 0.769128 F\n",
"nsites": 76,
"nelements": 7,
"elements": [
"Sb",
"H",
"C",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.532932723638989,
"density_atomic": 0.0454039765597583,
"volume": 1673.8621979502796,
"volume_molar": 13.263465485394166,
"formula_full": "Sb8 H4 C4 S4 Cl24 O20 F12",
"formula_reduced": "Sb2HCSCl6O5F3",
"formula_anonymous": "ABCD2E3F5G6",
"energy": -381.83935597,
"energy_per_atom": -5.024202052236842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.81935597,
"band_gap": 2.5456000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.499000Z",
"spacegroup": 14
},
{
"id": "mp-1203926",
"created_at": "2022-09-04T14:43:15.720117Z",
"structure_string": "H26 Ru2 C12 S2 N8 O16 F18\n1.0\n14.076307 4.823498 0.000000\n-14.076307 4.823498 0.000000\n0.000000 1.688395 6.966253\nH Ru C S N O F\n26 2 12 2 8 16 18\ndirect\n0.025077 0.251234 0.642133 H\n0.251234 0.025077 0.142133 H\n0.382978 0.699411 0.358600 H\n0.699411 0.382978 0.858600 H\n0.323338 0.703665 0.560320 H\n0.703665 0.323338 0.060320 H\n0.261863 0.552226 0.542896 H\n0.552226 0.261863 0.042896 H\n0.277721 0.471894 0.816985 H\n0.471894 0.277721 0.316985 H\n0.377181 0.576570 0.973913 H\n0.576570 0.377181 0.473913 H\n0.421946 0.522652 0.849143 H\n0.522652 0.421946 0.349143 H\n0.803287 0.920733 0.695825 H\n0.920733 0.803287 0.195825 H\n0.672775 0.788237 0.891699 H\n0.788237 0.672775 0.391699 H\n0.734403 0.942695 0.842834 H\n0.942695 0.734403 0.342834 H\n0.656021 0.012248 0.463043 H\n0.012248 0.656021 0.963043 H\n0.674967 0.957711 0.288573 H\n0.957711 0.674967 0.788573 H\n0.791699 0.045116 0.435016 H\n0.045116 0.791699 0.935016 H\n0.534610 0.759898 0.626628 Ru\n0.759898 0.534610 0.126628 Ru\n0.449702 0.912950 0.018924 C\n0.912950 0.449702 0.518924 C\n0.977392 0.353646 0.035439 C\n0.353646 0.977392 0.535439 C\n0.101305 0.177056 0.269452 C\n0.177056 0.101305 0.769452 C\n0.467673 0.828146 0.960465 C\n0.828146 0.467673 0.460465 C\n0.940800 0.255056 0.899241 C\n0.255056 0.940800 0.399241 C\n0.124345 0.269005 0.403646 C\n0.269005 0.124345 0.903646 C\n0.589294 0.697208 0.444108 S\n0.697208 0.589294 0.944108 S\n0.354221 0.667352 0.506689 N\n0.667352 0.354221 0.006689 N\n0.384040 0.557487 0.842011 N\n0.557487 0.384040 0.342011 N\n0.705949 0.863861 0.782397 N\n0.863861 0.705949 0.282397 N\n0.681769 0.968041 0.428197 N\n0.968041 0.681769 0.928197 N\n0.556011 0.575441 0.506745 O\n0.575441 0.556011 0.006745 O\n0.674719 0.781424 0.245647 O\n0.781424 0.674719 0.745647 O\n0.493601 0.844406 0.778457 O\n0.844406 0.493601 0.278457 O\n0.452065 0.753458 0.089656 O\n0.753458 0.452065 0.589656 O\n0.812793 0.119444 0.938171 O\n0.119444 0.812793 0.438171 O\n0.053491 0.329145 0.761923 O\n0.329145 0.053491 0.261923 O\n0.244121 0.405287 0.372562 O\n0.405287 0.244121 0.872562 O\n0.003449 0.183669 0.537503 O\n0.183669 0.003449 0.037503 O\n0.481089 0.946162 0.194300 F\n0.946162 0.481089 0.694300 F\n0.539616 0.043394 0.891249 F\n0.043394 0.539616 0.391249 F\n0.303924 0.823597 0.032560 F\n0.823597 0.303924 0.532560 F\n0.099535 0.502885 0.952296 F\n0.502885 0.099535 0.452296 F\n0.859733 0.315733 0.094257 F\n0.315733 0.859733 0.594257 F\n0.007629 0.333325 0.197062 F\n0.333325 0.007629 0.697062 F\n0.038847 0.165074 0.125586 F\n0.165074 0.038847 0.625586 F\n0.233806 0.245448 0.186842 F\n0.245448 0.233806 0.686842 F\n0.007815 0.034633 0.363338 F\n0.034633 0.007815 0.863338 F\n",
"nsites": 84,
"nelements": 7,
"elements": [
"H",
"Ru",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Ru-S",
"density": 2.0127441614043313,
"density_atomic": 0.08879718831075545,
"volume": 945.9758985389586,
"volume_molar": 6.7819047816298665,
"formula_full": "H26 Ru2 C12 S2 N8 O16 F18",
"formula_reduced": "H13RuC6SN4O8F9",
"formula_anonymous": "ABC4D6E8F9G13",
"energy": -511.75915352,
"energy_per_atom": -6.092370875238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -489.56315352,
"band_gap": 1.9685,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002904,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.690000Z",
"spacegroup": 9
},
{
"id": "mp-1199124",
"created_at": "2022-09-04T14:44:03.935977Z",
"structure_string": "Na4 Al8 H72 S16 N16 Cl4 O72\n1.0\n-0.000000 0.000000 11.409242\n-9.192133 9.192133 5.704621\n-9.192133 -9.192133 5.704621\nNa Al H S N Cl O\n4 8 72 16 16 4 72\ndirect\n0.125000 0.750000 0.250000 Na\n0.625000 0.750000 0.250000 Na\n0.375000 0.250000 0.750000 Na\n0.875000 0.250000 0.750000 Na\n0.427682 0.250000 0.144636 Al\n0.322318 0.855364 0.750000 Al\n0.177682 0.750000 0.644636 Al\n0.072318 0.355364 0.250000 Al\n0.572318 0.750000 0.855364 Al\n0.677682 0.144636 0.250000 Al\n0.822318 0.250000 0.355364 Al\n0.927682 0.644636 0.750000 Al\n0.894493 0.516857 0.413572 H\n0.324922 0.586428 0.483143 H\n0.911350 0.483143 0.913572 H\n0.808065 0.086428 0.516857 H\n0.105507 0.483143 0.586428 H\n0.675078 0.413572 0.516857 H\n0.088650 0.516857 0.086428 H\n0.191935 0.913572 0.483143 H\n0.394493 0.913572 0.016857 H\n0.824922 0.983143 0.086428 H\n0.411350 0.413572 0.983143 H\n0.308065 0.016857 0.586428 H\n0.605507 0.086428 0.983143 H\n0.175078 0.016857 0.913572 H\n0.588650 0.586428 0.016857 H\n0.691935 0.983143 0.413572 H\n0.906441 0.632953 0.394043 H\n0.433437 0.605957 0.367047 H\n0.039394 0.367047 0.894043 H\n0.800484 0.105957 0.632953 H\n0.093559 0.367047 0.605957 H\n0.566563 0.394043 0.632953 H\n0.960606 0.632953 0.105957 H\n0.199516 0.894043 0.367047 H\n0.406441 0.894043 0.132953 H\n0.933437 0.867047 0.105957 H\n0.539394 0.394043 0.867047 H\n0.300484 0.132953 0.605957 H\n0.593559 0.105957 0.867047 H\n0.066563 0.132953 0.894043 H\n0.460606 0.605957 0.132953 H\n0.699516 0.867047 0.394043 H\n0.750008 0.624310 0.463562 H\n0.337881 0.536438 0.375690 H\n0.874318 0.375690 0.963562 H\n0.713571 0.036438 0.624310 H\n0.249992 0.375690 0.536438 H\n0.662119 0.463562 0.624310 H\n0.125682 0.624310 0.036438 H\n0.286429 0.963562 0.375690 H\n0.250008 0.963562 0.124310 H\n0.837881 0.875690 0.036438 H\n0.374318 0.463562 0.875690 H\n0.213571 0.124310 0.536438 H\n0.749992 0.036438 0.875690 H\n0.162119 0.124310 0.963562 H\n0.625682 0.536438 0.124310 H\n0.786429 0.875690 0.463562 H\n0.871358 0.581017 0.513895 H\n0.466270 0.486105 0.418983 H\n0.952375 0.418983 0.013895 H\n0.885253 0.986105 0.581017 H\n0.128642 0.418983 0.486105 H\n0.533730 0.513895 0.581017 H\n0.047625 0.581017 0.986105 H\n0.114747 0.013895 0.418983 H\n0.371358 0.013895 0.081017 H\n0.966270 0.918983 0.986105 H\n0.452375 0.513895 0.918983 H\n0.385253 0.081017 0.486105 H\n0.628642 0.986105 0.918983 H\n0.033730 0.081017 0.013895 H\n0.547625 0.486105 0.081017 H\n0.614747 0.918983 0.513895 H\n0.250000 0.208622 0.291378 H\n0.250000 0.708622 0.791378 H\n0.958622 0.791378 0.791378 H\n0.041378 0.208622 0.208622 H\n0.750000 0.791378 0.708622 H\n0.750000 0.291378 0.208622 H\n0.458622 0.291378 0.291378 H\n0.541378 0.708622 0.708622 H\n0.262678 0.475460 0.223781 S\n0.461919 0.776219 0.524540 S\n0.238138 0.524540 0.723781 S\n0.986459 0.276219 0.475460 S\n0.737322 0.524540 0.776219 S\n0.538081 0.223781 0.475460 S\n0.761862 0.475460 0.276219 S\n0.013541 0.723781 0.524540 S\n0.762678 0.723781 0.975460 S\n0.961919 0.024540 0.276219 S\n0.738138 0.223781 0.024540 S\n0.486459 0.975460 0.776219 S\n0.237322 0.276219 0.024540 S\n0.038081 0.975460 0.723781 S\n0.261862 0.776219 0.975460 S\n0.513541 0.024540 0.223781 S\n0.855871 0.588509 0.446082 N\n0.390462 0.553918 0.411491 N\n0.944380 0.411491 0.946082 N\n0.801953 0.053918 0.588509 N\n0.144129 0.411491 0.553918 N\n0.609538 0.446082 0.588509 N\n0.055620 0.588509 0.053918 N\n0.198047 0.946082 0.411491 N\n0.355871 0.946082 0.088509 N\n0.890462 0.911491 0.053918 N\n0.444380 0.446082 0.911491 N\n0.301953 0.088509 0.553918 N\n0.644129 0.053918 0.911491 N\n0.109538 0.088509 0.946082 N\n0.555620 0.553918 0.088509 N\n0.698047 0.911491 0.446082 N\n0.875000 0.750000 0.250000 Cl\n0.375000 0.750000 0.250000 Cl\n0.125000 0.250000 0.750000 Cl\n0.625000 0.250000 0.750000 Cl\n0.372798 0.397910 0.138772 O\n0.409480 0.861228 0.602090 O\n0.270708 0.602090 0.638772 O\n0.011570 0.361228 0.397910 O\n0.627202 0.602090 0.861228 O\n0.590520 0.138772 0.397910 O\n0.729292 0.397910 0.361228 O\n0.988430 0.638772 0.602090 O\n0.872798 0.638772 0.897910 O\n0.909480 0.102090 0.361228 O\n0.770708 0.138772 0.102090 O\n0.511570 0.897910 0.861228 O\n0.127202 0.361228 0.102090 O\n0.090520 0.897910 0.638772 O\n0.229292 0.861228 0.897910 O\n0.488430 0.102090 0.138772 O\n0.294397 0.448374 0.317779 O\n0.560550 0.682221 0.551626 O\n0.242771 0.551626 0.817779 O\n0.112176 0.182221 0.448374 O\n0.705603 0.551626 0.682221 O\n0.439450 0.317779 0.448374 O\n0.757229 0.448374 0.182221 O\n0.887824 0.817779 0.551626 O\n0.794397 0.817779 0.948374 O\n0.060550 0.051626 0.182221 O\n0.742771 0.317779 0.051626 O\n0.612176 0.948374 0.682221 O\n0.205603 0.182221 0.051626 O\n0.939450 0.948374 0.817779 O\n0.257229 0.682221 0.948374 O\n0.387824 0.051626 0.317779 O\n0.125832 0.469714 0.243229 O\n0.338775 0.756771 0.530286 O\n0.095546 0.530286 0.743229 O\n0.869061 0.256771 0.469714 O\n0.874168 0.530286 0.756771 O\n0.661225 0.243229 0.469714 O\n0.904454 0.469714 0.256771 O\n0.130939 0.743229 0.530286 O\n0.625832 0.743229 0.969714 O\n0.838775 0.030286 0.256771 O\n0.595546 0.243229 0.030286 O\n0.369061 0.969714 0.756771 O\n0.374168 0.256771 0.030286 O\n0.161225 0.969714 0.743229 O\n0.404454 0.756771 0.969714 O\n0.630939 0.030286 0.243229 O\n0.259855 0.577279 0.183290 O\n0.520424 0.816710 0.422721 O\n0.337134 0.422721 0.683290 O\n0.943145 0.316710 0.577279 O\n0.740145 0.422721 0.816710 O\n0.479576 0.183290 0.577279 O\n0.662866 0.577279 0.316710 O\n0.056855 0.683290 0.422721 O\n0.759855 0.683290 0.077279 O\n0.020424 0.922721 0.316710 O\n0.837134 0.183290 0.922721 O\n0.443145 0.077279 0.816710 O\n0.240145 0.316710 0.922721 O\n0.979576 0.077279 0.683290 O\n0.162866 0.816710 0.077279 O\n0.556855 0.922721 0.183290 O\n0.250000 0.261863 0.238137 O\n0.250000 0.761863 0.738137 O\n0.011863 0.738137 0.738137 O\n0.988137 0.261863 0.261863 O\n0.750000 0.738137 0.761863 O\n0.750000 0.238137 0.261863 O\n0.511863 0.238137 0.238137 O\n0.488137 0.761863 0.761863 O\n",
"nsites": 192,
"nelements": 7,
"elements": [
"Na",
"Al",
"H",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Al-Cl-H-N-Na-O-S",
"density": 2.0767335962899813,
"density_atomic": 0.09958222876789767,
"volume": 1928.0548585381234,
"volume_molar": 6.047405078707535,
"formula_full": "Na4 Al8 H72 S16 N16 Cl4 O72",
"formula_reduced": "NaAl2H18S4N4ClO18",
"formula_anonymous": "ABC2D4E4F18G18",
"energy": -1135.0134415599998,
"energy_per_atom": -5.911528341458332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1077.31744156,
"band_gap": 5.0684000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.495000Z",
"spacegroup": 142
},
{
"id": "mp-705526",
"created_at": "2022-09-04T14:44:27.487882Z",
"structure_string": "H64 Au4 C24 S8 N16 Cl4 O16\n1.0\n6.551219 0.000000 0.000000\n0.000000 14.179132 0.000000\n0.000000 0.000000 16.851315\nH Au C S N Cl O\n64 4 24 8 16 4 16\ndirect\n0.065699 0.677125 0.858793 H\n0.565699 0.822875 0.641207 H\n0.934301 0.177125 0.641207 H\n0.434301 0.322875 0.858793 H\n0.934301 0.322875 0.141207 H\n0.434301 0.177125 0.358793 H\n0.065699 0.822875 0.358793 H\n0.565699 0.677125 0.141207 H\n0.985000 0.919416 0.842820 H\n0.485000 0.580584 0.657180 H\n0.015000 0.419416 0.657180 H\n0.515000 0.080584 0.842820 H\n0.015000 0.080584 0.157180 H\n0.515000 0.419416 0.342820 H\n0.985000 0.580584 0.342820 H\n0.485000 0.919416 0.157180 H\n0.906025 0.562707 0.928598 H\n0.406025 0.937293 0.571402 H\n0.093975 0.062707 0.571402 H\n0.593975 0.437293 0.928598 H\n0.093975 0.437293 0.071402 H\n0.593975 0.062707 0.428598 H\n0.906025 0.937293 0.428598 H\n0.406025 0.562707 0.071402 H\n0.848933 0.647997 0.003132 H\n0.348933 0.852003 0.496868 H\n0.151067 0.147997 0.496868 H\n0.651067 0.352003 0.003132 H\n0.151067 0.352003 0.996868 H\n0.651067 0.147997 0.503132 H\n0.848933 0.852003 0.503132 H\n0.348933 0.647997 0.996868 H\n0.675794 0.628992 0.922168 H\n0.175794 0.871008 0.577832 H\n0.324206 0.128992 0.577832 H\n0.824206 0.371008 0.922168 H\n0.324206 0.371008 0.077832 H\n0.824206 0.128992 0.422168 H\n0.675794 0.871008 0.422168 H\n0.175794 0.628992 0.077832 H\n0.256541 0.878310 0.764332 H\n0.756541 0.621690 0.735668 H\n0.743459 0.378310 0.735668 H\n0.243459 0.121690 0.764332 H\n0.743459 0.121690 0.235668 H\n0.243459 0.378310 0.264332 H\n0.256541 0.621690 0.264332 H\n0.756541 0.878310 0.235668 H\n0.313560 0.786384 0.832222 H\n0.813560 0.713616 0.667778 H\n0.686440 0.286384 0.667778 H\n0.186440 0.213616 0.832222 H\n0.686440 0.213616 0.167778 H\n0.186440 0.286384 0.332222 H\n0.313560 0.713616 0.332222 H\n0.813560 0.786384 0.167778 H\n0.141890 0.765925 0.750807 H\n0.641890 0.734075 0.749193 H\n0.858110 0.265925 0.749193 H\n0.358110 0.234075 0.750807 H\n0.858110 0.234075 0.249193 H\n0.358110 0.265925 0.250807 H\n0.141890 0.734075 0.250807 H\n0.641890 0.765925 0.249193 H\n0.750000 0.000000 0.949146 Au\n0.250000 0.500000 0.550854 Au\n0.250000 0.000000 0.050854 Au\n0.750000 0.500000 0.449146 Au\n0.907443 0.794091 0.890683 C\n0.407443 0.705909 0.609317 C\n0.092557 0.294091 0.609317 C\n0.592557 0.205909 0.890683 C\n0.092557 0.205909 0.109317 C\n0.592557 0.294091 0.390683 C\n0.907443 0.705909 0.390683 C\n0.407443 0.794091 0.109317 C\n0.837359 0.631966 0.939484 C\n0.337359 0.868034 0.560516 C\n0.162641 0.131966 0.560516 C\n0.662641 0.368034 0.939484 C\n0.162641 0.368034 0.060516 C\n0.662641 0.131966 0.439484 C\n0.837359 0.868034 0.439484 C\n0.337359 0.631966 0.060516 C\n0.192041 0.817601 0.795558 C\n0.692041 0.682399 0.704442 C\n0.807959 0.317601 0.704442 C\n0.307959 0.182399 0.795558 C\n0.807959 0.182399 0.204442 C\n0.307959 0.317601 0.295558 C\n0.192041 0.682399 0.295558 C\n0.692041 0.817601 0.204442 C\n0.707216 0.837593 0.947598 S\n0.207216 0.662407 0.552402 S\n0.292784 0.337593 0.552402 S\n0.792784 0.162407 0.947598 S\n0.292784 0.162407 0.052402 S\n0.792784 0.337593 0.447598 S\n0.707216 0.662407 0.447598 S\n0.207216 0.837593 0.052402 S\n0.946157 0.701471 0.891938 N\n0.446157 0.798529 0.608062 N\n0.053843 0.201471 0.608062 N\n0.553843 0.298529 0.891938 N\n0.053843 0.298529 0.108062 N\n0.553843 0.201471 0.391938 N\n0.946157 0.798529 0.391938 N\n0.446157 0.701471 0.108062 N\n0.022571 0.849725 0.844401 N\n0.522571 0.650275 0.655599 N\n0.977429 0.349725 0.655599 N\n0.477429 0.150275 0.844401 N\n0.977429 0.150275 0.155599 N\n0.477429 0.349725 0.344401 N\n0.022571 0.650275 0.344401 N\n0.522571 0.849725 0.155599 N\n0.250000 0.500000 0.805147 Cl\n0.750000 0.000000 0.694853 Cl\n0.750000 0.500000 0.194853 Cl\n0.250000 0.000000 0.305147 Cl\n0.182619 0.421505 0.855374 O\n0.682619 0.078495 0.644626 O\n0.817381 0.921505 0.644626 O\n0.317381 0.578495 0.855374 O\n0.817381 0.578495 0.144626 O\n0.317381 0.921505 0.355374 O\n0.182619 0.078495 0.355374 O\n0.682619 0.421505 0.144626 O\n0.080488 0.531932 0.755580 O\n0.580488 0.968068 0.744420 O\n0.919512 0.031932 0.744420 O\n0.419512 0.468068 0.755580 O\n0.919512 0.468068 0.244420 O\n0.419512 0.031932 0.255580 O\n0.080488 0.968068 0.255580 O\n0.580488 0.531932 0.244420 O\n",
"nsites": 136,
"nelements": 7,
"elements": [
"H",
"Au",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Au-C-Cl-H-N-O-S",
"density": 2.141869182195723,
"density_atomic": 0.08688270789894548,
"volume": 1565.3287436457845,
"volume_molar": 6.93134561022711,
"formula_full": "H64 Au4 C24 S8 N16 Cl4 O16",
"formula_reduced": "H16AuC6S2N4ClO4",
"formula_anonymous": "ABC2D4E4F6G16",
"energy": -750.71038665,
"energy_per_atom": -5.519929313602941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -727.46238665,
"band_gap": 3.3875,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.315000Z",
"spacegroup": 60
},
{
"id": "mp-1229246",
"created_at": "2022-09-04T14:45:07.113263Z",
"structure_string": "B2 P6 H60 Ir2 C18 O3 F8\n1.0\n9.404670 0.013556 -1.226528\n-1.506774 9.867731 -0.945202\n0.096900 0.233084 11.502017\nB P H Ir C O F\n2 6 60 2 18 3 8\ndirect\n0.860367 0.826435 0.181923 B\n0.140639 0.173808 0.818381 B\n0.739963 0.792132 0.643551 P\n0.263064 0.199841 0.360764 P\n0.428754 0.694718 0.751488 P\n0.562732 0.310030 0.251530 P\n0.688920 0.455362 0.709007 P\n0.299359 0.534444 0.283240 P\n0.193448 0.629517 0.802735 H\n0.801179 0.381210 0.203609 H\n0.608959 0.976278 0.589787 H\n0.393697 0.016114 0.413704 H\n0.297186 0.880347 0.788924 H\n0.702778 0.128075 0.213458 H\n0.668904 0.894013 0.465214 H\n0.331398 0.098146 0.537739 H\n0.193028 0.611825 0.645225 H\n0.798809 0.390647 0.359833 H\n0.759603 0.317390 0.549747 H\n0.244228 0.673231 0.447104 H\n0.875023 0.722119 0.488608 H\n0.127986 0.275343 0.512913 H\n0.886329 0.969426 0.778529 H\n0.117757 0.030552 0.220333 H\n0.592708 0.748096 0.935052 H\n0.409711 0.252412 0.061832 H\n0.897505 0.455219 0.601683 H\n0.097815 0.544109 0.396926 H\n0.256965 0.487136 0.731882 H\n0.735775 0.519597 0.276630 H\n0.874707 0.312816 0.685327 H\n0.126744 0.687574 0.314343 H\n0.501598 0.578031 0.919084 H\n0.498476 0.422590 0.077402 H\n0.097108 0.804492 0.036148 H\n0.904213 0.194607 0.963746 H\n0.649354 0.246224 0.802967 H\n0.353253 0.746792 0.197512 H\n0.981799 0.844894 0.596234 H\n0.019741 0.152076 0.404944 H\n0.850652 0.436606 0.887349 H\n0.144442 0.562018 0.104512 H\n0.374343 0.892020 0.655026 H\n0.624636 0.113617 0.346930 H\n0.471150 0.726105 0.548758 H\n0.530745 0.299611 0.477255 H\n0.407486 0.715486 0.956999 H\n0.596305 0.286167 0.046041 H\n0.494529 0.331357 0.798568 H\n0.504594 0.657145 0.201833 H\n0.743050 0.566965 0.910444 H\n0.249495 0.429150 0.081280 H\n0.793709 0.009822 0.566949 H\n0.207867 0.982412 0.434516 H\n0.723059 0.909832 0.833021 H\n0.282386 0.090994 0.167755 H\n0.891849 0.595801 0.831308 H\n0.097063 0.401272 0.156768 H\n0.945682 0.672456 0.627671 H\n0.060837 0.323803 0.372659 H\n0.483448 0.940187 0.793576 H\n0.517703 0.064376 0.207776 H\n0.866456 0.812719 0.843299 H\n0.140681 0.190614 0.161643 H\n0.529563 0.243225 0.668657 H\n0.466785 0.741086 0.332930 H\n0.164225 0.908299 0.957229 H\n0.836271 0.092377 0.043551 H\n0.553995 0.616849 0.615585 Ir\n0.430050 0.381512 0.391530 Ir\n0.810853 0.879139 0.788086 C\n0.195135 0.120747 0.213635 C\n0.698701 0.932215 0.558235 C\n0.303571 0.059695 0.444712 C\n0.580596 0.304767 0.749478 C\n0.417402 0.683206 0.249647 C\n0.901403 0.753498 0.583228 C\n0.101833 0.242383 0.418674 C\n0.250011 0.595300 0.730438 C\n0.741907 0.411016 0.275541 C\n0.393166 0.868666 0.746608 C\n0.606140 0.137615 0.255340 C\n0.803733 0.519499 0.847629 C\n0.187477 0.476632 0.143092 C\n0.818061 0.377651 0.628772 C\n0.179490 0.618062 0.368225 C\n0.489936 0.683388 0.905743 C\n0.511275 0.318197 0.094050 C\n0.167345 0.816315 0.980194 O\n0.835557 0.184670 0.021052 O\n0.386165 0.499519 0.522163 O\n0.981464 0.767805 0.149013 F\n0.017963 0.230924 0.849442 F\n0.745124 0.722434 0.184557 F\n0.255514 0.278815 0.818344 F\n0.899921 0.899706 0.293754 F\n0.104497 0.101275 0.706010 F\n0.820472 0.915128 0.096356 F\n0.179249 0.084385 0.903908 F\n",
"nsites": 99,
"nelements": 7,
"elements": [
"B",
"P",
"H",
"Ir",
"C",
"O",
"F"
],
"chemical_system": "B-C-F-H-Ir-O-P",
"density": 1.6562377825250278,
"density_atomic": 0.09240866960649097,
"volume": 1071.3280520277726,
"volume_molar": 6.516856898432172,
"formula_full": "B2 P6 H60 Ir2 C18 O3 F8",
"formula_reduced": "B2P6H60Ir2C18O3F8",
"formula_anonymous": "A2B2C3D6E8F18G60",
"energy": -523.2679068799999,
"energy_per_atom": -5.285534412929293,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -517.51090688,
"band_gap": 1.0734,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.062000Z",
"spacegroup": 1
}
]
}