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=-elements&page=56",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=54",
"results": [
{
"id": "mp-558845",
"created_at": "2022-09-04T14:40:11.710997Z",
"structure_string": "P4 H40 C12 N8 O16 F4\n1.0\n17.884102 0.000000 0.000000\n0.000000 5.597832 0.000000\n0.000000 1.783130 8.516765\nP H C N O F\n4 40 12 8 16 4\ndirect\n0.567814 0.533994 0.188147 P\n0.932186 0.533994 0.688147 P\n0.432186 0.466006 0.811853 P\n0.067814 0.466006 0.311853 P\n0.708902 0.275673 0.767543 H\n0.498202 0.730632 0.913442 H\n0.932916 0.084075 0.008303 H\n0.567084 0.084075 0.508303 H\n0.291098 0.724327 0.232457 H\n0.108605 0.073921 0.813585 H\n0.205602 0.339407 0.311099 H\n0.101000 0.219665 0.977163 H\n0.860516 0.939578 0.516532 H\n0.601000 0.780335 0.522837 H\n0.703836 0.425795 0.929561 H\n0.139484 0.060422 0.483468 H\n0.296164 0.574205 0.070439 H\n0.067084 0.915925 0.991697 H\n0.121166 0.685840 0.644883 H\n0.791098 0.275673 0.267543 H\n0.621166 0.314160 0.855117 H\n0.639484 0.939578 0.016532 H\n0.608605 0.926079 0.686415 H\n0.203836 0.574205 0.570439 H\n0.794398 0.660593 0.688901 H\n0.818987 0.219433 0.915427 H\n0.181013 0.780567 0.084573 H\n0.378834 0.685840 0.144883 H\n0.360516 0.060422 0.983468 H\n0.318987 0.780567 0.584573 H\n0.432916 0.915925 0.491697 H\n0.001798 0.730632 0.413442 H\n0.998202 0.269368 0.586558 H\n0.891395 0.926079 0.186415 H\n0.878834 0.314160 0.355117 H\n0.208902 0.724327 0.732457 H\n0.899000 0.780335 0.022837 H\n0.681013 0.219433 0.415427 H\n0.501798 0.269368 0.086558 H\n0.796164 0.425795 0.429561 H\n0.705602 0.660593 0.188901 H\n0.391395 0.073921 0.313585 H\n0.399000 0.219665 0.477163 H\n0.294398 0.339407 0.811099 H\n0.247344 0.051676 0.957529 C\n0.819521 0.276970 0.379376 C\n0.747344 0.948324 0.542471 C\n0.110953 0.044862 0.942072 C\n0.252656 0.051676 0.457529 C\n0.180479 0.723030 0.620624 C\n0.610953 0.955138 0.557928 C\n0.319521 0.723030 0.120624 C\n0.389047 0.044862 0.442072 C\n0.752656 0.948324 0.042471 C\n0.889047 0.955138 0.057928 C\n0.680479 0.276970 0.879376 C\n0.182559 0.939682 0.001607 N\n0.817441 0.060318 0.998393 N\n0.682559 0.060318 0.498393 N\n0.317441 0.939682 0.501607 N\n0.812902 0.043764 0.488323 N\n0.687098 0.043764 0.988323 N\n0.312902 0.956236 0.011677 N\n0.187098 0.956236 0.511677 N\n0.042408 0.727059 0.329901 O\n0.457592 0.727059 0.829901 O\n0.743175 0.739221 0.643484 O\n0.856358 0.518017 0.767407 O\n0.559418 0.727099 0.039570 O\n0.643642 0.518017 0.267407 O\n0.756825 0.739221 0.143484 O\n0.256825 0.260779 0.356516 O\n0.957592 0.272941 0.670099 O\n0.440582 0.272901 0.960430 O\n0.940582 0.727099 0.539570 O\n0.243175 0.260779 0.856516 O\n0.143642 0.481983 0.232593 O\n0.542408 0.272941 0.170099 O\n0.059418 0.272901 0.460430 O\n0.356358 0.481983 0.732593 O\n0.490457 0.401833 0.687293 F\n0.990457 0.598167 0.812707 F\n0.009543 0.401833 0.187293 F\n0.509543 0.598167 0.312707 F\n",
"nsites": 84,
"nelements": 6,
"elements": [
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-P",
"density": 1.4652910746142416,
"density_atomic": 0.09851846201308936,
"volume": 852.6320679756409,
"volume_molar": 6.112702773618093,
"formula_full": "P4 H40 C12 N8 O16 F4",
"formula_reduced": "PH10C3N2O4F",
"formula_anonymous": "ABC2D3E4F10",
"energy": -506.78876175,
"energy_per_atom": -6.033199544642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -491.06076175,
"band_gap": 5.1648,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.541000Z",
"spacegroup": 14
},
{
"id": "mp-557379",
"created_at": "2022-09-04T14:41:02.756397Z",
"structure_string": "P8 H24 C16 N8 Cl8 O4\n1.0\n-7.456545 0.000000 0.000000\n3.283064 9.748524 0.000000\n-0.430292 -4.328664 -13.227588\nP H C N Cl O\n8 24 16 8 8 4\ndirect\n0.644752 0.607780 0.570544 P\n0.745917 0.344198 0.462308 P\n0.945328 0.725097 0.878767 P\n0.355248 0.392220 0.429456 P\n0.254083 0.655802 0.537692 P\n0.852545 0.960127 0.062383 P\n0.147455 0.039873 0.937617 P\n0.054672 0.274903 0.121233 P\n0.624858 0.289493 0.698801 H\n0.874708 0.982100 0.615439 H\n0.057636 0.156073 0.358311 H\n0.334562 0.138674 0.795365 H\n0.665438 0.861326 0.204635 H\n0.839321 0.318875 0.636964 H\n0.291332 0.697919 0.891001 H\n0.643269 0.242224 0.976703 H\n0.160679 0.681125 0.363036 H\n0.799479 0.421410 0.035122 H\n0.125292 0.017900 0.384561 H\n0.859335 0.841197 0.263490 H\n0.016527 0.124037 0.477524 H\n0.140665 0.158803 0.736510 H\n0.307138 0.312656 0.823355 H\n0.692862 0.687344 0.176645 H\n0.375142 0.710507 0.301199 H\n0.708668 0.302081 0.108999 H\n0.200521 0.578590 0.964878 H\n0.326609 0.860541 0.389782 H\n0.356731 0.757776 0.023297 H\n0.983473 0.875963 0.522476 H\n0.942364 0.843927 0.641689 H\n0.673391 0.139459 0.610218 H\n0.241344 0.690874 0.964692 C\n0.010825 0.755892 0.080760 C\n0.885669 0.873693 0.582865 C\n0.896480 0.898764 0.925809 C\n0.688618 0.254065 0.627646 C\n0.758656 0.309126 0.035308 C\n0.379830 0.537852 0.560315 C\n0.989175 0.244108 0.919240 C\n0.103520 0.101236 0.074191 C\n0.620170 0.462148 0.439685 C\n0.768657 0.803387 0.193469 C\n0.597499 0.801747 0.477255 C\n0.311382 0.745935 0.372354 C\n0.402501 0.198253 0.522745 C\n0.114331 0.126307 0.417135 C\n0.231343 0.196613 0.806531 C\n0.403804 0.720543 0.454276 N\n0.695766 0.768340 0.545071 N\n0.919413 0.252214 0.015328 N\n0.879523 0.829551 0.107617 N\n0.304234 0.231660 0.454929 N\n0.120477 0.170449 0.892383 N\n0.596196 0.279457 0.545724 N\n0.080587 0.747786 0.984672 N\n0.721269 0.900623 0.842911 Cl\n0.320610 0.419554 0.108286 Cl\n0.328719 0.824724 0.675778 Cl\n0.278731 0.099377 0.157089 Cl\n0.720881 0.526246 0.338443 Cl\n0.279119 0.473754 0.661557 Cl\n0.671281 0.175276 0.324222 Cl\n0.679390 0.580446 0.891714 Cl\n0.325531 0.099876 0.558357 O\n0.058214 0.697608 0.136240 O\n0.674469 0.900124 0.441643 O\n0.941786 0.302392 0.863760 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-P",
"density": 1.5954478270508288,
"density_atomic": 0.07072154582230002,
"volume": 961.5174443565138,
"volume_molar": 8.515284401632933,
"formula_full": "P8 H24 C16 N8 Cl8 O4",
"formula_reduced": "P2H6C4N2Cl2O",
"formula_anonymous": "AB2C2D2E4F6",
"energy": -399.28667191,
"energy_per_atom": -5.871862822205882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.73867191,
"band_gap": 2.8743,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.02e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.758000Z",
"spacegroup": 2
},
{
"id": "mp-605047",
"created_at": "2022-09-04T14:42:19.377076Z",
"structure_string": "P8 H24 C20 N8 Cl16 O4\n1.0\n8.430968 0.000000 0.000000\n0.000000 8.844557 0.000000\n0.000000 0.046276 16.288550\nP H C N Cl O\n8 24 20 8 16 4\ndirect\n0.181117 0.243415 0.187855 P\n0.681117 0.756585 0.312145 P\n0.818883 0.756585 0.812145 P\n0.318883 0.243415 0.687855 P\n0.419180 0.290752 0.072278 P\n0.919180 0.709248 0.427722 P\n0.580820 0.709248 0.927722 P\n0.080820 0.290752 0.572278 P\n0.870760 0.178550 0.182972 H\n0.370760 0.821450 0.317028 H\n0.129240 0.821450 0.817028 H\n0.629240 0.178550 0.682972 H\n0.866769 0.066091 0.091851 H\n0.366769 0.933909 0.408149 H\n0.133231 0.933909 0.908149 H\n0.633231 0.066091 0.591851 H\n0.819678 0.263315 0.086753 H\n0.319678 0.736685 0.413247 H\n0.180322 0.736685 0.913247 H\n0.680322 0.263315 0.586753 H\n0.430769 0.305238 0.908207 H\n0.930769 0.694762 0.591793 H\n0.569231 0.694762 0.091793 H\n0.069231 0.305238 0.408207 H\n0.230520 0.359975 0.887474 H\n0.730520 0.640025 0.612526 H\n0.769480 0.640025 0.112526 H\n0.269480 0.359975 0.387474 H\n0.286634 0.165654 0.882587 H\n0.786634 0.834346 0.617413 H\n0.713366 0.834346 0.117413 H\n0.213366 0.165654 0.382587 H\n0.110760 0.219186 0.020706 C\n0.610760 0.780814 0.479294 C\n0.889240 0.780814 0.979294 C\n0.389240 0.219186 0.520706 C\n0.365561 0.136487 0.150486 C\n0.865561 0.863513 0.349514 C\n0.634439 0.863513 0.849514 C\n0.134439 0.136487 0.650486 C\n0.298064 0.413122 0.146351 C\n0.798064 0.586878 0.353649 C\n0.701936 0.586878 0.853649 C\n0.201936 0.413122 0.646351 C\n0.894972 0.178109 0.116797 C\n0.394972 0.821891 0.383203 C\n0.105028 0.821891 0.883203 C\n0.605028 0.178109 0.616797 C\n0.306057 0.272455 0.915262 C\n0.806057 0.727545 0.584738 C\n0.693943 0.727545 0.084738 C\n0.193943 0.272455 0.415262 C\n0.064087 0.213372 0.103005 N\n0.564087 0.786628 0.396995 N\n0.935913 0.786628 0.896995 N\n0.435913 0.213372 0.603005 N\n0.269135 0.255466 0.003328 N\n0.769135 0.744534 0.496672 N\n0.730865 0.744534 0.996672 N\n0.230865 0.255466 0.503328 N\n0.325253 0.956687 0.109476 Cl\n0.825253 0.043313 0.390524 Cl\n0.674747 0.043313 0.890524 Cl\n0.174747 0.956687 0.609476 Cl\n0.510871 0.124848 0.229622 Cl\n0.010871 0.875152 0.270378 Cl\n0.489129 0.875152 0.770378 Cl\n0.989129 0.124848 0.729622 Cl\n0.184252 0.555888 0.099357 Cl\n0.684252 0.444112 0.400643 Cl\n0.815748 0.444112 0.900643 Cl\n0.315748 0.555888 0.599357 Cl\n0.419164 0.491743 0.225155 Cl\n0.919164 0.508257 0.274845 Cl\n0.580836 0.508257 0.774845 Cl\n0.080836 0.491743 0.725155 Cl\n0.015506 0.194705 0.964891 O\n0.515506 0.805295 0.535109 O\n0.984494 0.805295 0.035109 O\n0.484494 0.194705 0.464891 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-P",
"density": 1.7164364865569788,
"density_atomic": 0.0658648998197445,
"volume": 1214.6074801440475,
"volume_molar": 9.143171516970447,
"formula_full": "P8 H24 C20 N8 Cl16 O4",
"formula_reduced": "P2H6C5N2Cl4O",
"formula_anonymous": "AB2C2D4E5F6",
"energy": -452.17109753,
"energy_per_atom": -5.652138719125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -436.71109753,
"band_gap": 2.6021,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.705000Z",
"spacegroup": 14
},
{
"id": "mp-567256",
"created_at": "2022-09-04T14:40:25.620927Z",
"structure_string": "P8 H76 C24 I8 N4 Cl16\n1.0\n11.149847 0.000000 0.000000\n0.000000 12.560099 0.000000\n0.000000 5.826021 14.290845\nP H C I N Cl\n8 76 24 8 4 16\ndirect\n0.749417 0.896359 0.162475 P\n0.250583 0.103641 0.837525 P\n0.617310 0.683955 0.152976 P\n0.750583 0.896359 0.662475 P\n0.882690 0.683955 0.652976 P\n0.382690 0.316045 0.847024 P\n0.117310 0.316045 0.347024 P\n0.249417 0.103641 0.337525 P\n0.194507 0.340863 0.914318 H\n0.738862 0.528012 0.161924 H\n0.978354 0.600932 0.554634 H\n0.862913 0.897559 0.292037 H\n0.445328 0.133922 0.870629 H\n0.654983 0.753918 0.796579 H\n0.558586 0.277005 0.943105 H\n0.086993 0.387780 0.181421 H\n0.382405 0.969824 0.810196 H\n0.150797 0.931125 0.432920 H\n0.739741 0.092216 0.643600 H\n0.160479 0.059111 0.987496 H\n0.029273 0.483040 0.233554 H\n0.021646 0.399068 0.445366 H\n0.423079 0.257032 0.010695 H\n0.058586 0.722995 0.556895 H\n0.916793 0.824255 0.100881 H\n0.154983 0.246082 0.703421 H\n0.970727 0.516960 0.766446 H\n0.436732 0.031411 0.405696 H\n0.054672 0.133922 0.370629 H\n0.051684 0.646413 0.754486 H\n0.305493 0.340863 0.414318 H\n0.239741 0.907784 0.856400 H\n0.849203 0.068875 0.567080 H\n0.554672 0.866078 0.129371 H\n0.882405 0.030176 0.689804 H\n0.845017 0.753918 0.296579 H\n0.076921 0.257032 0.510695 H\n0.083207 0.175745 0.899119 H\n0.345017 0.246082 0.203421 H\n0.941414 0.277005 0.443105 H\n0.760259 0.092216 0.143600 H\n0.936732 0.968589 0.094304 H\n0.721521 0.825402 0.327792 H\n0.278479 0.174598 0.672208 H\n0.650797 0.068875 0.067080 H\n0.923079 0.742968 0.489305 H\n0.913007 0.612220 0.818579 H\n0.260259 0.907784 0.356400 H\n0.948316 0.353587 0.245514 H\n0.362913 0.102441 0.207963 H\n0.583207 0.824255 0.600881 H\n0.470727 0.483040 0.733554 H\n0.586993 0.612220 0.318579 H\n0.529273 0.516960 0.266446 H\n0.805493 0.659137 0.085682 H\n0.349203 0.931125 0.932920 H\n0.416793 0.175745 0.399119 H\n0.815425 0.616596 0.211532 H\n0.660479 0.940889 0.512504 H\n0.137087 0.102441 0.707963 H\n0.441414 0.722995 0.056895 H\n0.563268 0.968589 0.594304 H\n0.945328 0.866078 0.629371 H\n0.413007 0.387780 0.681421 H\n0.448316 0.646413 0.254486 H\n0.261138 0.471988 0.838076 H\n0.839521 0.940889 0.012504 H\n0.238862 0.471988 0.338076 H\n0.478354 0.399068 0.945366 H\n0.339521 0.059111 0.487496 H\n0.063268 0.031411 0.905696 H\n0.761138 0.528012 0.661924 H\n0.521646 0.600932 0.054634 H\n0.684575 0.616596 0.711532 H\n0.315425 0.383404 0.288468 H\n0.778479 0.825402 0.827792 H\n0.694507 0.659137 0.585682 H\n0.221521 0.174598 0.172208 H\n0.637087 0.897559 0.792037 H\n0.117595 0.969824 0.310196 H\n0.617595 0.030176 0.189804 H\n0.184575 0.383404 0.788468 H\n0.576921 0.742968 0.989305 H\n0.551684 0.353587 0.745514 H\n0.812377 0.035707 0.638340 C\n0.037512 0.392566 0.241434 C\n0.531096 0.688488 0.053693 C\n0.799390 0.836523 0.281362 C\n0.740859 0.617400 0.652834 C\n0.259141 0.382600 0.347166 C\n0.962488 0.607434 0.758566 C\n0.031096 0.311512 0.446307 C\n0.687623 0.035707 0.138340 C\n0.872223 0.907348 0.084962 C\n0.968904 0.688488 0.553693 C\n0.200610 0.163477 0.718638 C\n0.127777 0.092652 0.915038 C\n0.759141 0.617400 0.152834 C\n0.187623 0.964293 0.361660 C\n0.537512 0.607434 0.258566 C\n0.240859 0.382600 0.847166 C\n0.299390 0.163477 0.218638 C\n0.627777 0.907348 0.584962 C\n0.462488 0.392566 0.741434 C\n0.312377 0.964293 0.861660 C\n0.372223 0.092652 0.415038 C\n0.468904 0.311512 0.946307 C\n0.700610 0.836523 0.781362 C\n0.218306 0.801598 0.191320 I\n0.781694 0.198402 0.808680 I\n0.140003 0.647255 0.980556 I\n0.640003 0.352745 0.519444 I\n0.718306 0.198402 0.308680 I\n0.859997 0.352745 0.019444 I\n0.281694 0.801598 0.691320 I\n0.359997 0.647255 0.480556 I\n0.136112 0.179040 0.357732 N\n0.863888 0.820960 0.642268 N\n0.636112 0.820960 0.142268 N\n0.363888 0.179040 0.857732 N\n0.384479 0.951601 0.100717 Cl\n0.718824 0.520634 0.935141 Cl\n0.999104 0.820826 0.893657 Cl\n0.281176 0.479366 0.064859 Cl\n0.440502 0.660592 0.781540 Cl\n0.059498 0.660592 0.281540 Cl\n0.500896 0.820826 0.393657 Cl\n0.615521 0.048399 0.899283 Cl\n0.000896 0.179174 0.106343 Cl\n0.559498 0.339408 0.218460 Cl\n0.499104 0.179174 0.606343 Cl\n0.781176 0.520634 0.435141 Cl\n0.940502 0.339408 0.718460 Cl\n0.884479 0.048399 0.399283 Cl\n0.218824 0.479366 0.564859 Cl\n0.115521 0.951601 0.600717 Cl\n",
"nsites": 136,
"nelements": 6,
"elements": [
"P",
"H",
"C",
"I",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-I-N-P",
"density": 1.8678231521313173,
"density_atomic": 0.06795462637380514,
"volume": 2001.3354094817698,
"volume_molar": 8.862002605787836,
"formula_full": "P8 H76 C24 I8 N4 Cl16",
"formula_reduced": "P2H19C6I2NCl4",
"formula_anonymous": "AB2C2D4E6F19",
"energy": -649.80547556,
"energy_per_atom": -4.777981437941176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -638.53747556,
"band_gap": 2.1153,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.235000Z",
"spacegroup": 14
},
{
"id": "mp-601200",
"created_at": "2022-09-04T14:46:33.250383Z",
"structure_string": "P4 H60 C72 I4 N4 Cl8\n1.0\n8.835566 0.000000 0.000000\n0.000000 14.402952 0.000000\n0.000000 0.000000 15.479402\nP H C I N Cl\n4 60 72 4 4 8\ndirect\n0.831806 0.321114 0.578888 P\n0.331806 0.678886 0.421112 P\n0.331806 0.821114 0.921112 P\n0.831806 0.178886 0.078888 P\n0.228466 0.869858 0.443096 H\n0.652625 0.766795 0.886535 H\n0.912684 0.519799 0.602497 H\n0.975282 0.138121 0.385521 H\n0.652625 0.733205 0.386535 H\n0.702102 0.482671 0.493983 H\n0.280310 0.114081 0.618139 H\n0.780310 0.885919 0.381861 H\n0.858910 0.522922 0.062442 H\n0.634116 0.468575 0.907156 H\n0.412684 0.480201 0.397503 H\n0.475282 0.638121 0.114479 H\n0.912684 0.980201 0.102497 H\n0.475282 0.861879 0.614479 H\n0.390565 0.771182 0.741148 H\n0.152625 0.233205 0.113465 H\n0.997113 0.609030 0.729849 H\n0.228466 0.630142 0.943096 H\n0.280310 0.385919 0.118139 H\n0.497113 0.109030 0.770151 H\n0.202102 0.517329 0.506017 H\n0.358910 0.477078 0.937558 H\n0.975282 0.361879 0.885521 H\n0.768288 0.567723 0.359971 H\n0.268288 0.432277 0.640029 H\n0.983016 0.515784 0.269094 H\n0.029153 0.530967 0.871634 H\n0.890565 0.228818 0.258852 H\n0.983016 0.984216 0.769094 H\n0.633920 0.623087 0.687164 H\n0.858910 0.977078 0.562442 H\n0.497113 0.390970 0.270151 H\n0.768288 0.932277 0.859971 H\n0.529153 0.030967 0.628366 H\n0.997113 0.890970 0.229849 H\n0.358910 0.022922 0.437558 H\n0.570604 0.708667 0.554049 H\n0.202102 0.982671 0.006017 H\n0.070604 0.291333 0.445951 H\n0.134116 0.531425 0.092844 H\n0.529153 0.469033 0.128366 H\n0.133920 0.123087 0.812836 H\n0.890565 0.271182 0.758852 H\n0.483016 0.015784 0.230906 H\n0.780310 0.614081 0.881861 H\n0.728466 0.369858 0.056904 H\n0.634116 0.031425 0.407156 H\n0.702102 0.017329 0.993983 H\n0.633920 0.876913 0.187164 H\n0.412684 0.019799 0.897503 H\n0.570604 0.791333 0.054049 H\n0.728466 0.130142 0.556904 H\n0.390565 0.728818 0.241148 H\n0.483016 0.484216 0.730906 H\n0.070604 0.208667 0.945951 H\n0.134116 0.968575 0.592844 H\n0.029153 0.969033 0.371634 H\n0.268288 0.067723 0.140029 H\n0.133920 0.376913 0.312836 H\n0.152625 0.266795 0.613465 H\n0.297025 0.540614 0.545383 C\n0.460762 0.896259 0.676483 C\n0.039331 0.099812 0.852557 C\n0.454866 0.522221 0.672208 C\n0.413396 0.845143 0.748036 C\n0.003311 0.351782 0.428077 C\n0.797025 0.040614 0.954617 C\n0.077766 0.464014 0.090300 C\n0.003311 0.148218 0.928077 C\n0.086853 0.203941 0.602041 C\n0.973370 0.535025 0.735978 C\n0.491377 0.991113 0.684280 C\n0.925399 0.484321 0.664174 C\n0.503311 0.648218 0.571923 C\n0.577766 0.964014 0.409700 C\n0.430657 0.709408 0.915332 C\n0.849547 0.373048 0.070278 C\n0.954866 0.477779 0.327792 C\n0.086853 0.296059 0.102041 C\n0.333863 0.007105 0.120777 C\n0.922478 0.040932 0.573012 C\n0.913396 0.345143 0.751964 C\n0.895947 0.111259 0.171359 C\n0.881353 0.380920 0.479695 C\n0.973370 0.964975 0.235978 C\n0.425399 0.984321 0.835826 C\n0.849547 0.126952 0.570278 C\n0.954866 0.022221 0.827792 C\n0.430657 0.790592 0.415332 C\n0.454866 0.977779 0.172208 C\n0.960762 0.396259 0.823517 C\n0.381353 0.880920 0.020305 C\n0.586853 0.703941 0.897959 C\n0.539331 0.599812 0.647443 C\n0.659399 0.617783 0.895392 C\n0.913396 0.154857 0.251964 C\n0.922478 0.459068 0.073012 C\n0.473370 0.464975 0.264022 C\n0.960762 0.103741 0.323517 C\n0.991377 0.008887 0.315720 C\n0.425399 0.515679 0.335826 C\n0.159399 0.117783 0.604608 C\n0.925399 0.015679 0.164174 C\n0.159399 0.382217 0.104608 C\n0.586853 0.796059 0.397959 C\n0.930657 0.290592 0.084668 C\n0.349547 0.626952 0.929722 C\n0.991377 0.491113 0.815720 C\n0.577766 0.535986 0.909700 C\n0.077766 0.035986 0.590300 C\n0.381353 0.619080 0.520305 C\n0.659399 0.882217 0.395392 C\n0.473370 0.035025 0.764022 C\n0.395947 0.611259 0.328641 C\n0.833863 0.507105 0.379223 C\n0.833863 0.992895 0.879223 C\n0.422478 0.959068 0.426988 C\n0.460762 0.603741 0.176483 C\n0.797025 0.459386 0.454617 C\n0.881353 0.119080 0.979695 C\n0.349547 0.873048 0.429722 C\n0.895947 0.388741 0.671359 C\n0.503311 0.851782 0.071923 C\n0.422478 0.540932 0.926988 C\n0.539331 0.900188 0.147443 C\n0.491377 0.508887 0.184280 C\n0.413396 0.654857 0.248036 C\n0.039331 0.400188 0.352557 C\n0.333863 0.492895 0.620777 C\n0.395947 0.888741 0.828641 C\n0.930657 0.209408 0.584668 C\n0.297025 0.959386 0.045383 C\n0.000816 0.762389 0.040861 I\n0.000816 0.737611 0.540861 I\n0.500816 0.237611 0.959139 I\n0.500816 0.262389 0.459139 I\n0.644112 0.184073 0.076109 N\n0.144112 0.815927 0.923891 N\n0.144112 0.684073 0.423891 N\n0.644112 0.315927 0.576109 N\n0.061182 0.718166 0.326743 Cl\n0.561182 0.218166 0.173257 Cl\n0.327929 0.293831 0.837822 Cl\n0.061182 0.781834 0.826743 Cl\n0.327929 0.206169 0.337822 Cl\n0.827929 0.793831 0.662178 Cl\n0.827929 0.706169 0.162178 Cl\n0.561182 0.281834 0.673257 Cl\n",
"nsites": 152,
"nelements": 6,
"elements": [
"P",
"H",
"C",
"I",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-I-N-P",
"density": 1.5986058114671413,
"density_atomic": 0.07716200789831716,
"volume": 1969.8813462747512,
"volume_molar": 7.804541281424246,
"formula_full": "P4 H60 C72 I4 N4 Cl8",
"formula_reduced": "PH15C18INCl2",
"formula_anonymous": "ABCD2E15F18",
"energy": -950.34515549,
"energy_per_atom": -6.252270759802632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -942.47315549,
"band_gap": 2.3111,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014712,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.613000Z",
"spacegroup": 33
},
{
"id": "mp-603254",
"created_at": "2022-09-04T14:48:14.227585Z",
"structure_string": "P8 H72 Au8 C24 S24 Cl8\n1.0\n6.737618 0.000000 0.000000\n0.000000 15.833630 0.000000\n0.000000 0.000000 18.689212\nP H Au C S Cl\n8 72 8 24 24 8\ndirect\n0.276643 0.618254 0.645072 P\n0.776643 0.618254 0.854928 P\n0.223357 0.118254 0.645072 P\n0.776643 0.881746 0.354928 P\n0.223357 0.381746 0.145072 P\n0.723357 0.118254 0.854928 P\n0.276643 0.881746 0.145072 P\n0.723357 0.381746 0.354928 P\n0.563172 0.962493 0.926132 H\n0.595439 0.649759 0.295098 H\n0.314989 0.273099 0.943009 H\n0.595439 0.850241 0.795098 H\n0.420497 0.722312 0.064474 H\n0.791986 0.267823 0.743787 H\n0.685633 0.075420 0.411784 H\n0.840214 0.685737 0.318144 H\n0.717265 0.935835 0.001365 H\n0.782735 0.435835 0.001365 H\n0.034240 0.698359 0.990997 H\n0.404561 0.350241 0.704902 H\n0.659786 0.314263 0.818144 H\n0.185633 0.424580 0.588216 H\n0.814367 0.924580 0.911784 H\n0.314367 0.924580 0.588216 H\n0.063172 0.537507 0.073868 H\n0.563172 0.537507 0.426132 H\n0.063172 0.962493 0.573868 H\n0.782735 0.064165 0.501365 H\n0.404561 0.149759 0.204902 H\n0.208014 0.767823 0.756213 H\n0.340214 0.814263 0.681856 H\n0.217265 0.564165 0.998635 H\n0.579503 0.277688 0.935526 H\n0.840214 0.814263 0.818144 H\n0.465760 0.301641 0.490997 H\n0.436828 0.037507 0.073868 H\n0.685011 0.773099 0.556991 H\n0.159786 0.185738 0.181856 H\n0.936828 0.462493 0.926132 H\n0.814367 0.575420 0.411784 H\n0.282735 0.435835 0.498635 H\n0.314367 0.575420 0.088216 H\n0.659786 0.185738 0.318144 H\n0.095439 0.850241 0.704902 H\n0.079503 0.277688 0.564474 H\n0.034240 0.801641 0.490997 H\n0.291986 0.232177 0.256213 H\n0.314989 0.226901 0.443009 H\n0.095439 0.649759 0.204902 H\n0.534240 0.698359 0.509003 H\n0.814989 0.226901 0.056991 H\n0.217265 0.935835 0.498635 H\n0.420497 0.777688 0.564474 H\n0.708014 0.767823 0.743787 H\n0.208014 0.732177 0.256213 H\n0.965760 0.198359 0.509003 H\n0.920497 0.777688 0.935526 H\n0.465760 0.198359 0.990997 H\n0.079503 0.222312 0.064474 H\n0.579503 0.222312 0.435526 H\n0.965760 0.301641 0.009003 H\n0.282735 0.064165 0.998635 H\n0.436828 0.462493 0.573868 H\n0.185011 0.726901 0.443009 H\n0.904561 0.149759 0.295098 H\n0.185011 0.773099 0.943009 H\n0.814989 0.273099 0.556991 H\n0.936828 0.037507 0.426132 H\n0.904561 0.350241 0.795098 H\n0.685633 0.424580 0.911784 H\n0.708014 0.732177 0.243787 H\n0.340214 0.685737 0.181856 H\n0.920497 0.722312 0.435526 H\n0.717265 0.564165 0.501365 H\n0.534240 0.801641 0.009003 H\n0.791986 0.232177 0.243787 H\n0.685011 0.726901 0.056991 H\n0.291986 0.267823 0.756213 H\n0.159786 0.314263 0.681856 H\n0.185633 0.075420 0.088216 H\n0.723346 0.467665 0.257812 Au\n0.776654 0.532335 0.757812 Au\n0.223346 0.032335 0.742188 Au\n0.276654 0.967665 0.242188 Au\n0.776654 0.967665 0.257812 Au\n0.276654 0.532335 0.742188 Au\n0.723346 0.032335 0.757812 Au\n0.223346 0.467665 0.242188 Au\n0.304883 0.295326 0.702588 C\n0.195117 0.704674 0.202588 C\n0.548191 0.764391 0.058225 C\n0.215366 0.961233 0.553435 C\n0.451809 0.235609 0.941775 C\n0.784634 0.461233 0.946565 C\n0.695117 0.795326 0.797412 C\n0.804883 0.295326 0.797412 C\n0.284634 0.038767 0.053435 C\n0.048191 0.764391 0.441775 C\n0.304883 0.204674 0.202588 C\n0.284634 0.461233 0.553435 C\n0.951809 0.264391 0.058225 C\n0.195117 0.795326 0.702588 C\n0.048191 0.735609 0.941775 C\n0.804883 0.204674 0.297412 C\n0.715366 0.538767 0.446565 C\n0.548191 0.735609 0.558225 C\n0.715366 0.961233 0.946565 C\n0.451809 0.264391 0.441775 C\n0.784634 0.038767 0.446565 C\n0.951809 0.235609 0.558225 C\n0.695117 0.704674 0.297412 C\n0.215366 0.538767 0.053435 C\n0.923538 0.278978 0.357801 S\n0.923538 0.221022 0.857801 S\n0.434105 0.166136 0.864665 S\n0.688127 0.931791 0.453922 S\n0.434105 0.333864 0.364665 S\n0.565895 0.833864 0.135335 S\n0.688127 0.568209 0.953922 S\n0.423538 0.278978 0.142199 S\n0.311873 0.068209 0.546078 S\n0.934105 0.333864 0.135335 S\n0.423538 0.221022 0.642199 S\n0.576462 0.778978 0.357801 S\n0.576462 0.721022 0.857801 S\n0.076462 0.778978 0.142199 S\n0.934105 0.166136 0.635335 S\n0.811873 0.431791 0.453922 S\n0.065895 0.666136 0.864665 S\n0.811873 0.068209 0.953922 S\n0.311873 0.431791 0.046078 S\n0.076462 0.721022 0.642199 S\n0.188127 0.568209 0.546078 S\n0.188127 0.931791 0.046078 S\n0.065895 0.833864 0.364665 S\n0.565895 0.666136 0.635335 S\n0.283220 0.441631 0.841201 Cl\n0.283220 0.058369 0.341201 Cl\n0.216780 0.941631 0.841201 Cl\n0.783220 0.058369 0.158799 Cl\n0.716780 0.558369 0.158799 Cl\n0.216780 0.558369 0.341201 Cl\n0.716780 0.941631 0.658799 Cl\n0.783220 0.441631 0.658799 Cl\n",
"nsites": 144,
"nelements": 6,
"elements": [
"P",
"H",
"Au",
"C",
"S",
"Cl"
],
"chemical_system": "Au-C-Cl-H-P-S",
"density": 2.6964087008566255,
"density_atomic": 0.07222451350671122,
"volume": 1993.782900131536,
"volume_molar": 8.338084214911898,
"formula_full": "P8 H72 Au8 C24 S24 Cl8",
"formula_reduced": "PH9AuC3S3Cl",
"formula_anonymous": "ABCD3E3F9",
"energy": -694.64993394,
"energy_per_atom": -4.823957874583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -677.66593394,
"band_gap": 2.8237,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0836256,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:41.899000Z",
"spacegroup": 61
},
{
"id": "mp-555921",
"created_at": "2022-09-04T14:47:32.115189Z",
"structure_string": "P8 H72 Au8 C24 Cl8 O24\n1.0\n6.548650 0.000000 0.000000\n0.000000 14.915691 0.000000\n0.000000 0.000000 17.857061\nP H Au C Cl O\n8 72 8 24 8 24\ndirect\n0.691771 0.127275 0.363791 P\n0.191771 0.127275 0.136209 P\n0.808229 0.627275 0.363791 P\n0.308229 0.627275 0.136209 P\n0.191771 0.372725 0.636209 P\n0.691771 0.372725 0.863791 P\n0.308229 0.872725 0.636209 P\n0.808229 0.872725 0.863791 P\n0.242755 0.478868 0.985417 H\n0.443875 0.173124 0.685208 H\n0.317935 0.250974 0.746471 H\n0.742755 0.478868 0.514583 H\n0.463419 0.215759 0.934080 H\n0.368848 0.952358 0.075033 H\n0.554044 0.814192 0.508101 H\n0.670110 0.181507 0.815496 H\n0.443875 0.326876 0.185208 H\n0.595644 0.963638 0.433867 H\n0.257245 0.978868 0.985417 H\n0.817935 0.250974 0.753529 H\n0.036581 0.715759 0.934080 H\n0.767774 0.720150 0.064509 H\n0.257245 0.521132 0.485417 H\n0.170110 0.181507 0.684504 H\n0.095644 0.963638 0.066133 H\n0.368848 0.547642 0.575033 H\n0.056125 0.826876 0.185208 H\n0.757245 0.521132 0.014583 H\n0.904356 0.036362 0.933867 H\n0.829890 0.818493 0.315496 H\n0.945956 0.185808 0.008101 H\n0.732226 0.279850 0.564509 H\n0.742755 0.021132 0.014583 H\n0.829890 0.681507 0.815496 H\n0.732226 0.220150 0.064509 H\n0.131152 0.047642 0.575033 H\n0.757245 0.978868 0.514583 H\n0.963419 0.215759 0.565920 H\n0.904356 0.463638 0.433867 H\n0.670110 0.318493 0.315496 H\n0.868848 0.547642 0.924967 H\n0.963419 0.284241 0.065920 H\n0.182065 0.749026 0.246471 H\n0.329890 0.818493 0.184504 H\n0.536581 0.715759 0.565920 H\n0.317935 0.249026 0.246471 H\n0.054044 0.685808 0.491899 H\n0.131152 0.452358 0.075033 H\n0.556125 0.673124 0.814792 H\n0.267774 0.720150 0.435491 H\n0.267774 0.779850 0.935491 H\n0.682065 0.749026 0.253529 H\n0.943875 0.326876 0.314792 H\n0.445956 0.185808 0.491899 H\n0.556125 0.826876 0.314792 H\n0.817935 0.249026 0.253529 H\n0.631152 0.047642 0.924967 H\n0.170110 0.318493 0.184504 H\n0.036581 0.784241 0.434080 H\n0.329890 0.681507 0.684504 H\n0.182065 0.750974 0.746471 H\n0.767774 0.779850 0.564509 H\n0.554044 0.685808 0.008101 H\n0.054044 0.814192 0.991899 H\n0.404356 0.036362 0.566133 H\n0.232226 0.279850 0.935491 H\n0.868848 0.952358 0.424967 H\n0.242755 0.021132 0.485417 H\n0.056125 0.673124 0.685208 H\n0.536581 0.784241 0.065920 H\n0.232226 0.220150 0.435491 H\n0.095644 0.536362 0.566133 H\n0.943875 0.173124 0.814792 H\n0.631152 0.452358 0.424967 H\n0.445956 0.314192 0.991899 H\n0.463419 0.284241 0.434080 H\n0.595644 0.536362 0.933867 H\n0.682065 0.750974 0.753529 H\n0.945956 0.314192 0.508101 H\n0.404356 0.463638 0.066133 H\n0.204118 0.040077 0.238340 Au\n0.204118 0.459923 0.738340 Au\n0.295882 0.540077 0.238340 Au\n0.704118 0.040077 0.261660 Au\n0.795882 0.959923 0.761660 Au\n0.295882 0.959923 0.738340 Au\n0.795882 0.540077 0.261660 Au\n0.704118 0.459923 0.761660 Au\n0.101007 0.783401 0.938822 C\n0.244603 0.512310 0.546166 C\n0.601007 0.716599 0.061178 C\n0.898993 0.283401 0.561178 C\n0.255397 0.487690 0.046166 C\n0.601007 0.783401 0.561178 C\n0.255397 0.012310 0.546166 C\n0.186226 0.718670 0.691181 C\n0.101007 0.716599 0.438822 C\n0.313774 0.218670 0.691181 C\n0.186226 0.781330 0.191181 C\n0.813774 0.218670 0.808819 C\n0.686226 0.718670 0.808819 C\n0.813774 0.281330 0.308819 C\n0.398993 0.283401 0.938822 C\n0.744603 0.987690 0.453834 C\n0.755397 0.012310 0.953834 C\n0.313774 0.281330 0.191181 C\n0.755397 0.487690 0.453834 C\n0.398993 0.216599 0.438822 C\n0.744603 0.512310 0.953834 C\n0.244603 0.987690 0.046166 C\n0.686226 0.781330 0.308819 C\n0.898993 0.216599 0.061178 C\n0.783104 0.059311 0.660361 Cl\n0.783104 0.440689 0.160361 Cl\n0.283104 0.440689 0.339639 Cl\n0.216896 0.940689 0.339639 Cl\n0.283104 0.059311 0.839639 Cl\n0.716896 0.559311 0.660361 Cl\n0.216896 0.559311 0.839639 Cl\n0.716896 0.940689 0.160361 Cl\n0.961982 0.338577 0.624333 O\n0.835034 0.285513 0.868001 O\n0.266307 0.083731 0.059000 O\n0.164966 0.785513 0.631999 O\n0.664966 0.714487 0.368001 O\n0.233693 0.583731 0.059000 O\n0.766307 0.416269 0.941000 O\n0.733693 0.916269 0.941000 O\n0.335034 0.214487 0.131999 O\n0.335034 0.285513 0.631999 O\n0.538018 0.838577 0.624333 O\n0.664966 0.785513 0.868001 O\n0.233693 0.916269 0.559000 O\n0.164966 0.714487 0.131999 O\n0.538018 0.661423 0.124333 O\n0.461982 0.161423 0.375667 O\n0.766307 0.083731 0.441000 O\n0.461982 0.338577 0.875667 O\n0.038018 0.661423 0.375667 O\n0.835034 0.214487 0.368001 O\n0.733693 0.583731 0.441000 O\n0.038018 0.838577 0.875667 O\n0.266307 0.416269 0.559000 O\n0.961982 0.161423 0.124333 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
"P",
"H",
"Au",
"C",
"Cl",
"O"
],
"chemical_system": "Au-C-Cl-H-O-P",
"density": 2.715110434253367,
"density_atomic": 0.08255765573895145,
"volume": 1744.2355734437297,
"volume_molar": 7.29446676519268,
"formula_full": "P8 H72 Au8 C24 Cl8 O24",
"formula_reduced": "PH9AuC3ClO3",
"formula_anonymous": "ABCD3E3F9",
"energy": -766.48237469,
"energy_per_atom": -5.322794268680556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -745.08237469,
"band_gap": 3.3279,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3425454,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.645000Z",
"spacegroup": 61
},
{
"id": "mp-1173427",
"created_at": "2022-09-04T14:42:29.162310Z",
"structure_string": "P4 H52 Au2 C18 Cl6 O8\n1.0\n6.728102 -9.244576 0.000000\n6.728102 9.244576 0.000000\n0.000000 0.000000 9.393783\nP H Au C Cl O\n4 52 2 18 6 8\ndirect\n0.296399 0.983997 0.249918 P\n0.016003 0.703601 0.249918 P\n0.703601 0.016003 0.749918 P\n0.983997 0.296399 0.749918 P\n0.666001 0.982532 0.000307 H\n0.017468 0.333999 0.000307 H\n0.847442 0.681835 0.082208 H\n0.318165 0.152558 0.082208 H\n0.885038 0.542070 0.104073 H\n0.457930 0.114962 0.104073 H\n0.358434 0.814259 0.154663 H\n0.867969 0.954331 0.155247 H\n0.185741 0.641566 0.154663 H\n0.045669 0.132031 0.155247 H\n0.479257 0.923200 0.250049 H\n0.825532 0.811669 0.250147 H\n0.188331 0.174468 0.250147 H\n0.076800 0.520743 0.250049 H\n0.185579 0.641597 0.345411 H\n0.867902 0.954383 0.344456 H\n0.358403 0.814421 0.345411 H\n0.045617 0.132098 0.344456 H\n0.546720 0.453279 0.372185 H\n0.885147 0.542101 0.395897 H\n0.457899 0.114853 0.395897 H\n0.847443 0.681966 0.417269 H\n0.318034 0.152557 0.417269 H\n0.457597 0.542403 0.456081 H\n0.665869 0.982538 0.499632 H\n0.017462 0.334131 0.499632 H\n0.982532 0.666001 0.500307 H\n0.333999 0.017468 0.500307 H\n0.681835 0.847442 0.582208 H\n0.152558 0.318165 0.582208 H\n0.542070 0.885038 0.604073 H\n0.114962 0.457930 0.604073 H\n0.641566 0.185741 0.654663 H\n0.954331 0.867969 0.655247 H\n0.814259 0.358434 0.654663 H\n0.132031 0.045669 0.655247 H\n0.811669 0.825532 0.750147 H\n0.520743 0.076800 0.750049 H\n0.923200 0.479257 0.750049 H\n0.174468 0.188331 0.750147 H\n0.641597 0.185579 0.845411 H\n0.954383 0.867902 0.844456 H\n0.814421 0.358403 0.845411 H\n0.132098 0.045617 0.844456 H\n0.453279 0.546720 0.872185 H\n0.542101 0.885147 0.895897 H\n0.114853 0.457899 0.895897 H\n0.681966 0.847443 0.917269 H\n0.152557 0.318034 0.917269 H\n0.542403 0.457597 0.956081 H\n0.982538 0.665869 0.999632 H\n0.334131 0.017462 0.999632 H\n0.075997 0.924003 0.249913 Au\n0.924003 0.075997 0.749913 Au\n0.923049 0.642448 0.093947 C\n0.357552 0.076951 0.093947 C\n0.127752 0.619551 0.249972 C\n0.886148 0.906774 0.249888 C\n0.380449 0.872248 0.249972 C\n0.093226 0.113852 0.249888 C\n0.488125 0.511875 0.356394 C\n0.923058 0.642500 0.405977 C\n0.357500 0.076942 0.405977 C\n0.642448 0.923049 0.593947 C\n0.076951 0.357552 0.593947 C\n0.906774 0.886148 0.749888 C\n0.619551 0.127752 0.749972 C\n0.872248 0.380449 0.749972 C\n0.113852 0.093226 0.749888 C\n0.511875 0.488125 0.856394 C\n0.642500 0.923058 0.905977 C\n0.076942 0.357500 0.905977 C\n0.574171 0.645337 0.261591 Cl\n0.723906 0.276094 0.249790 Cl\n0.354663 0.425829 0.261591 Cl\n0.425829 0.354663 0.761591 Cl\n0.276094 0.723906 0.749790 Cl\n0.645337 0.574171 0.761591 Cl\n0.678805 0.321195 0.121328 O\n0.680221 0.141132 0.250689 O\n0.858868 0.319779 0.250689 O\n0.677551 0.322449 0.376326 O\n0.321195 0.678805 0.621328 O\n0.319779 0.858868 0.750689 O\n0.141132 0.680221 0.750689 O\n0.322449 0.677551 0.876326 O\n",
"nsites": 90,
"nelements": 6,
"elements": [
"P",
"H",
"Au",
"C",
"Cl",
"O"
],
"chemical_system": "Au-C-Cl-H-O-P",
"density": 1.6016939015760192,
"density_atomic": 0.0770180335998195,
"volume": 1168.5574896346213,
"volume_molar": 7.819130765257701,
"formula_full": "P4 H52 Au2 C18 Cl6 O8",
"formula_reduced": "P2H26AuC9Cl3O4",
"formula_anonymous": "AB2C3D4E9F26",
"energy": -447.21812736,
"energy_per_atom": -4.969090304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.03812736,
"band_gap": 4.1684,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.16e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.240000Z",
"spacegroup": 36
},
{
"id": "mp-1180681",
"created_at": "2022-09-04T14:44:30.188151Z",
"structure_string": "Os4 C32 I16 N12 O4 F4\n1.0\n8.975806 0.000000 0.000000\n0.000000 14.657689 0.000000\n0.000000 0.000000 14.714045\nOs C I N O F\n4 32 16 12 4 4\ndirect\n0.241739 0.396572 0.261468 Os\n0.758261 0.603428 0.761468 Os\n0.241739 0.103428 0.761468 Os\n0.758261 0.896572 0.261468 Os\n0.253771 0.689330 0.370958 C\n0.746229 0.310670 0.870958 C\n0.253771 0.810670 0.870958 C\n0.746229 0.189330 0.370958 C\n0.245100 0.831414 0.436588 C\n0.754900 0.168586 0.936588 C\n0.245100 0.668586 0.936588 C\n0.754900 0.331414 0.436588 C\n0.193777 0.781491 0.353768 C\n0.806223 0.218509 0.853768 C\n0.193777 0.718509 0.853768 C\n0.806223 0.281491 0.353768 C\n0.241669 0.733057 0.461713 C\n0.758331 0.266943 0.961713 C\n0.241669 0.766943 0.961713 C\n0.758331 0.233057 0.461713 C\n0.188942 0.465627 0.501368 C\n0.811058 0.534373 0.001368 C\n0.188942 0.034373 0.001368 C\n0.811058 0.965627 0.501368 C\n0.265925 0.399446 0.733574 C\n0.734075 0.600554 0.233574 C\n0.265925 0.100554 0.233574 C\n0.734075 0.899446 0.733574 C\n0.258633 0.367933 0.813661 C\n0.741367 0.632067 0.313661 C\n0.258633 0.132067 0.313661 C\n0.741367 0.867933 0.813661 C\n0.227516 0.457104 0.582089 C\n0.772484 0.542896 0.082089 C\n0.227516 0.042896 0.082089 C\n0.772484 0.957104 0.582089 C\n0.248752 0.248877 0.381932 I\n0.751248 0.751123 0.881932 I\n0.248752 0.251123 0.881932 I\n0.751248 0.748877 0.381932 I\n0.078406 0.495239 0.390149 I\n0.921594 0.504761 0.890149 I\n0.078406 0.004761 0.890149 I\n0.921594 0.995239 0.390149 I\n0.435109 0.317148 0.146864 I\n0.564891 0.682852 0.646864 I\n0.435109 0.182852 0.646864 I\n0.564891 0.817148 0.146864 I\n0.259044 0.556710 0.172936 I\n0.740956 0.443290 0.672936 I\n0.259044 0.943290 0.672936 I\n0.740956 0.056710 0.172936 I\n0.090028 0.357751 0.196629 N\n0.909972 0.642249 0.696629 N\n0.090028 0.142249 0.696629 N\n0.909972 0.857751 0.196629 N\n0.366278 0.770422 0.388374 N\n0.633722 0.229578 0.888374 N\n0.366278 0.729578 0.888374 N\n0.633722 0.270422 0.388374 N\n0.262385 0.449774 0.664778 N\n0.737615 0.550226 0.164778 N\n0.262385 0.050226 0.164778 N\n0.737615 0.949774 0.664778 N\n0.993850 0.330281 0.149691 O\n0.006150 0.669719 0.649691 O\n0.993850 0.169719 0.649691 O\n0.006150 0.830281 0.149691 O\n0.408390 0.434414 0.337258 F\n0.591610 0.565586 0.837258 F\n0.408390 0.065586 0.837258 F\n0.591610 0.934414 0.337258 F\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Os",
"C",
"I",
"N",
"O",
"F"
],
"chemical_system": "C-F-I-N-O-Os",
"density": 2.9883534448927933,
"density_atomic": 0.03719302109214445,
"volume": 1935.8470456493017,
"volume_molar": 16.191588053792003,
"formula_full": "Os4 C32 I16 N12 O4 F4",
"formula_reduced": "OsC8I4N3OF",
"formula_anonymous": "ABCD3E4F8",
"energy": -438.12705215000005,
"energy_per_atom": -6.085097946527778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.13505215,
"band_gap": 0.1366,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.3128561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.488000Z",
"spacegroup": 29
},
{
"id": "mp-1197754",
"created_at": "2022-09-04T14:43:18.177806Z",
"structure_string": "Np2 U2 P8 H8 C4 O32\n1.0\n19.989600 0.000000 0.000000\n0.000000 5.620067 0.000000\n0.000000 0.972320 7.001244\nNp U P H C O\n2 2 8 8 4 32\ndirect\n0.250000 0.807859 0.651510 Np\n0.750000 0.192141 0.348490 Np\n0.500000 0.000000 0.000000 U\n0.000000 0.000000 0.000000 U\n0.365295 0.302069 0.713801 P\n0.865295 0.697931 0.286199 P\n0.634705 0.697931 0.286199 P\n0.134705 0.302069 0.713801 P\n0.375051 0.591230 0.318463 P\n0.875051 0.408770 0.681537 P\n0.624949 0.408770 0.681537 P\n0.124949 0.591230 0.318463 P\n0.448861 0.285281 0.473154 H\n0.948861 0.714719 0.526846 H\n0.551139 0.714719 0.526846 H\n0.051139 0.285281 0.473154 H\n0.451164 0.553717 0.585356 H\n0.951164 0.446283 0.414644 H\n0.548836 0.446283 0.414644 H\n0.048836 0.553717 0.585356 H\n0.418266 0.428561 0.521820 C\n0.918266 0.571439 0.478180 C\n0.581734 0.571439 0.478180 C\n0.081734 0.428561 0.521820 C\n0.317483 0.503493 0.757290 O\n0.817483 0.496507 0.242710 O\n0.682517 0.496507 0.242710 O\n0.182517 0.503493 0.757290 O\n0.409259 0.216920 0.886106 O\n0.909259 0.783080 0.113894 O\n0.590741 0.783080 0.113894 O\n0.090741 0.216920 0.886106 O\n0.326015 0.088920 0.646203 O\n0.826015 0.911080 0.353797 O\n0.673985 0.911080 0.353797 O\n0.173985 0.088920 0.646203 O\n0.339861 0.420468 0.201977 O\n0.839861 0.579532 0.798023 O\n0.660139 0.579532 0.798023 O\n0.160139 0.420468 0.201977 O\n0.427279 0.756757 0.208952 O\n0.927279 0.243243 0.791048 O\n0.572721 0.243243 0.791048 O\n0.072721 0.756757 0.208952 O\n0.318781 0.737562 0.410158 O\n0.818781 0.262438 0.589842 O\n0.681219 0.262438 0.589842 O\n0.181219 0.737562 0.410158 O\n0.488525 0.813177 0.813542 O\n0.988525 0.186823 0.186458 O\n0.511475 0.186823 0.186458 O\n0.011475 0.813177 0.813542 O\n0.250000 0.058975 0.337158 O\n0.750000 0.941025 0.662842 O\n0.250000 0.842215 0.902097 O\n0.750000 0.157785 0.097903 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Np",
"U",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Np-O-P-U",
"density": 3.7282326899091727,
"density_atomic": 0.07119790531953755,
"volume": 786.5399936791811,
"volume_molar": 8.458311705902748,
"formula_full": "Np2 U2 P8 H8 C4 O32",
"formula_reduced": "NpUP4H4(CO8)2",
"formula_anonymous": "ABC2D4E4F16",
"energy": -423.19723413,
"energy_per_atom": -7.557093466607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.21323413,
"band_gap": 0.0391,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0008849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.509000Z",
"spacegroup": 11
},
{
"id": "mp-1204242",
"created_at": "2022-09-04T14:39:39.951891Z",
"structure_string": "Np4 P8 H36 C8 N4 O44\n1.0\n9.684018 0.000000 0.000000\n0.000000 10.612370 0.000000\n0.000000 0.000000 11.291621\nNp P H C N O\n4 8 36 8 4 44\ndirect\n0.966291 0.429099 0.006421 Np\n0.033709 0.570901 0.506421 Np\n0.966291 0.070901 0.506421 Np\n0.033709 0.929099 0.006421 Np\n0.885093 0.347347 0.706810 P\n0.114907 0.652653 0.206810 P\n0.885093 0.152653 0.206810 P\n0.114907 0.847347 0.706810 P\n0.245727 0.214115 0.937570 P\n0.754273 0.785885 0.437570 P\n0.245727 0.285885 0.437570 P\n0.754273 0.714115 0.937570 P\n0.440818 0.285718 0.025602 H\n0.559182 0.714282 0.525602 H\n0.440818 0.214282 0.525602 H\n0.559182 0.785718 0.025602 H\n0.396357 0.553368 0.805668 H\n0.603643 0.446632 0.305668 H\n0.396357 0.946632 0.305668 H\n0.603643 0.053368 0.805668 H\n0.470507 0.590697 0.922825 H\n0.529493 0.409303 0.422825 H\n0.470507 0.909303 0.422825 H\n0.529493 0.090697 0.922825 H\n0.673295 0.399567 0.609404 H\n0.326705 0.600433 0.109404 H\n0.673295 0.100433 0.109404 H\n0.326705 0.899567 0.609404 H\n0.681383 0.459267 0.758509 H\n0.318617 0.540733 0.258509 H\n0.681383 0.040733 0.258509 H\n0.318617 0.959267 0.758509 H\n0.647439 0.297357 0.735502 H\n0.352561 0.702643 0.235502 H\n0.647439 0.202643 0.235502 H\n0.352561 0.797357 0.735502 H\n0.171140 0.266176 0.740807 H\n0.828860 0.733824 0.240807 H\n0.171140 0.233824 0.240807 H\n0.828860 0.766176 0.740807 H\n0.329406 0.180250 0.742898 H\n0.670594 0.819750 0.242898 H\n0.329406 0.319750 0.242898 H\n0.670594 0.680250 0.742898 H\n0.328487 0.343856 0.782090 H\n0.671513 0.656144 0.282090 H\n0.328487 0.156144 0.282090 H\n0.671513 0.843856 0.782090 H\n0.704250 0.378815 0.700849 C\n0.295750 0.621185 0.200849 C\n0.704250 0.121185 0.200849 C\n0.295750 0.878815 0.700849 C\n0.270241 0.255413 0.786145 C\n0.729759 0.744587 0.286145 C\n0.270241 0.244587 0.286145 C\n0.729759 0.755413 0.786145 C\n0.655989 0.399891 0.081534 N\n0.344011 0.600109 0.581534 N\n0.655989 0.100109 0.581534 N\n0.344011 0.899891 0.081534 N\n0.964916 0.465826 0.659745 O\n0.035084 0.534174 0.159745 O\n0.964916 0.034174 0.159745 O\n0.035084 0.965826 0.659745 O\n0.924165 0.230267 0.633392 O\n0.075835 0.769733 0.133392 O\n0.924165 0.269733 0.133392 O\n0.075835 0.730267 0.633392 O\n0.926683 0.328486 0.838805 O\n0.073317 0.671514 0.338805 O\n0.926683 0.171514 0.338805 O\n0.073317 0.828486 0.838805 O\n0.394541 0.206393 0.996000 O\n0.605459 0.793607 0.496000 O\n0.394541 0.293607 0.496000 O\n0.605459 0.706393 0.996000 O\n0.184532 0.080926 0.945013 O\n0.815468 0.919074 0.445013 O\n0.184532 0.419074 0.445013 O\n0.815468 0.580926 0.945013 O\n0.158300 0.312071 0.004866 O\n0.841700 0.687929 0.504866 O\n0.158300 0.187929 0.504866 O\n0.841700 0.812071 0.004866 O\n0.530888 0.388601 0.110838 O\n0.469112 0.611399 0.610838 O\n0.530888 0.111399 0.610838 O\n0.469112 0.888601 0.110838 O\n0.703465 0.346679 0.989560 O\n0.296535 0.653321 0.489560 O\n0.703465 0.153321 0.489560 O\n0.296535 0.846679 0.989560 O\n0.738234 0.463430 0.145752 O\n0.261766 0.536570 0.645752 O\n0.738234 0.036570 0.645752 O\n0.261766 0.963430 0.145752 O\n0.077948 0.533144 0.923698 O\n0.922052 0.466856 0.423698 O\n0.077948 0.966856 0.423698 O\n0.922052 0.033144 0.923698 O\n0.411408 0.526095 0.887045 O\n0.588592 0.473905 0.387045 O\n0.411408 0.973905 0.387045 O\n0.588592 0.026095 0.887045 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Np",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Np-O-P",
"density": 2.988057898851403,
"density_atomic": 0.08962085344235851,
"volume": 1160.44420472842,
"volume_molar": 6.719575331731542,
"formula_full": "Np4 P8 H36 C8 N4 O44",
"formula_reduced": "NpP2H9C2NO11",
"formula_anonymous": "ABC2D2E9F11",
"energy": -692.7094074600001,
"energy_per_atom": -6.660667379423078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -661.03740746,
"band_gap": 0.3786,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0283582,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.232000Z",
"spacegroup": 29
},
{
"id": "mp-698125",
"created_at": "2022-09-04T14:48:24.718306Z",
"structure_string": "Np2 H32 C8 N16 Cl2 O12\n1.0\n6.114212 5.321894 0.000000\n-6.114212 5.321894 0.000000\n0.000000 1.844027 11.650921\nNp H C N Cl O\n2 32 8 16 2 12\ndirect\n0.220283 0.779717 0.750000 Np\n0.779717 0.220283 0.250000 Np\n0.836749 0.819994 0.835359 H\n0.180006 0.163251 0.664641 H\n0.163251 0.180006 0.164641 H\n0.819994 0.836749 0.335359 H\n0.647059 0.875446 0.794185 H\n0.124554 0.352941 0.705815 H\n0.352941 0.124554 0.205815 H\n0.875446 0.647059 0.294185 H\n0.826276 0.012535 0.507102 H\n0.987465 0.173724 0.992898 H\n0.173724 0.987465 0.492898 H\n0.012535 0.826276 0.007102 H\n0.641190 0.985304 0.605901 H\n0.014696 0.358810 0.894099 H\n0.358810 0.014696 0.394099 H\n0.985304 0.641190 0.105901 H\n0.084624 0.420481 0.440044 H\n0.579519 0.915376 0.059956 H\n0.915376 0.579519 0.559956 H\n0.420481 0.084624 0.940044 H\n0.283527 0.455941 0.357981 H\n0.544059 0.716473 0.142019 H\n0.716473 0.544059 0.642019 H\n0.455941 0.283527 0.857981 H\n0.462401 0.765008 0.512941 H\n0.234992 0.537599 0.987059 H\n0.537599 0.234992 0.487059 H\n0.765008 0.462401 0.012941 H\n0.490504 0.652238 0.393533 H\n0.347762 0.509496 0.106467 H\n0.509496 0.347762 0.606467 H\n0.652238 0.490504 0.893533 H\n0.850285 0.909241 0.667658 C\n0.090759 0.149715 0.832342 C\n0.149715 0.090759 0.332342 C\n0.909241 0.850285 0.167658 C\n0.262431 0.593875 0.493512 C\n0.406125 0.737569 0.006488 C\n0.737569 0.406125 0.506488 C\n0.593875 0.262431 0.993512 C\n0.771601 0.870717 0.775489 N\n0.129283 0.228399 0.724511 N\n0.228399 0.129283 0.224511 N\n0.870717 0.771601 0.275489 N\n0.762201 0.966552 0.585360 N\n0.033448 0.237799 0.914640 N\n0.237799 0.033448 0.414640 N\n0.966552 0.762201 0.085360 N\n0.206646 0.476633 0.427608 N\n0.523367 0.793354 0.072392 N\n0.793354 0.523367 0.572392 N\n0.476633 0.206646 0.927608 N\n0.415511 0.683747 0.460282 N\n0.316253 0.584489 0.039718 N\n0.584489 0.316253 0.539718 N\n0.683747 0.415511 0.960282 N\n0.456831 0.543169 0.750000 Cl\n0.543169 0.456831 0.250000 Cl\n0.062071 0.621863 0.842256 O\n0.378137 0.937929 0.657744 O\n0.937929 0.378137 0.157744 O\n0.621863 0.062071 0.342256 O\n0.003351 0.891368 0.643772 O\n0.108632 0.996649 0.856228 O\n0.996649 0.108632 0.356228 O\n0.891368 0.003351 0.143772 O\n0.172215 0.618419 0.583734 O\n0.381581 0.827785 0.916266 O\n0.827785 0.381581 0.416266 O\n0.618419 0.172215 0.083734 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Np",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Np-O",
"density": 2.385711074398535,
"density_atomic": 0.09495886827707724,
"volume": 758.2230212549887,
"volume_molar": 6.34184133537502,
"formula_full": "Np2 H32 C8 N16 Cl2 O12",
"formula_reduced": "NpH16C4N8ClO6",
"formula_anonymous": "ABC4D6E8F16",
"energy": -475.02364871,
"energy_per_atom": -6.597550676527778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.77564871,
"band_gap": 0.4292999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9987245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:34.878000Z",
"spacegroup": 15
}
]
}