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=chemical_system&page=113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=111",
"results": [
{
"id": "mp-1187657",
"created_at": "2022-09-04T14:40:05.520504Z",
"structure_string": "Yb1 Ce1 Ag2\n1.0\n0.000000 3.706980 3.706980\n3.706980 0.000000 3.706980\n3.706980 3.706980 0.000000\nYb Ce Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Ce",
"Ag"
],
"chemical_system": "Ag-Ce-Yb",
"density": 8.620365883558604,
"density_atomic": 0.039261715064487016,
"volume": 101.8804194730168,
"volume_molar": 15.338455668858806,
"formula_full": "Yb1 Ce1 Ag2",
"formula_reduced": "YbCeAg2",
"formula_anonymous": "ABC2",
"energy": -14.184225,
"energy_per_atom": -3.54605625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.184225,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0428612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.793000Z",
"spacegroup": 225
},
{
"id": "mp-867186",
"created_at": "2022-09-04T14:42:52.451175Z",
"structure_string": "Ce1 Zn2 Ag1\n1.0\n0.000000 3.430996 3.430996\n3.430996 0.000000 3.430996\n3.430996 3.430996 0.000000\nCe Zn Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ce",
"Zn",
"Ag"
],
"chemical_system": "Ag-Ce-Zn",
"density": 7.787014066589264,
"density_atomic": 0.049518714331971976,
"volume": 80.77754146006538,
"volume_molar": 12.16134312298124,
"formula_full": "Ce1 Zn2 Ag1",
"formula_reduced": "CeZn2Ag",
"formula_anonymous": "ABC2",
"energy": -12.16389692,
"energy_per_atom": -3.04097423,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.16389692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8141066,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.011000Z",
"spacegroup": 225
},
{
"id": "mp-29536",
"created_at": "2022-09-04T14:41:57.307215Z",
"structure_string": "Ag20 C4 F16\n1.0\n7.540229 0.000000 0.000000\n0.000000 7.540229 0.000000\n0.000000 0.000000 10.633300\nAg C F\n20 4 16\ndirect\n0.769478 0.102074 0.878041 Ag\n0.102074 0.230522 0.121959 Ag\n0.897926 0.769478 0.121959 Ag\n0.230522 0.897926 0.878041 Ag\n0.406265 0.264055 0.876181 Ag\n0.264055 0.593735 0.123819 Ag\n0.735945 0.406265 0.123819 Ag\n0.593735 0.735945 0.876181 Ag\n0.622292 0.297957 0.652169 Ag\n0.297957 0.377708 0.347831 Ag\n0.702043 0.622292 0.347831 Ag\n0.377708 0.702043 0.652169 Ag\n0.201936 0.108566 0.655602 Ag\n0.108566 0.798064 0.344398 Ag\n0.891434 0.201936 0.344398 Ag\n0.798064 0.891434 0.655602 Ag\n0.000000 0.500000 0.502991 Ag\n0.500000 0.000000 0.497009 Ag\n0.000000 0.500000 0.798040 Ag\n0.500000 0.000000 0.201960 Ag\n0.578446 0.038310 0.734755 C\n0.038310 0.421554 0.265245 C\n0.961690 0.578446 0.265245 C\n0.421554 0.961690 0.734755 C\n0.776066 0.942733 0.396071 F\n0.574021 0.293890 0.397812 F\n0.425979 0.706110 0.397812 F\n0.293890 0.425979 0.602188 F\n0.942733 0.223934 0.603929 F\n0.706110 0.574021 0.602188 F\n0.223934 0.057267 0.396071 F\n0.057267 0.776066 0.603929 F\n0.288896 0.555137 0.898107 F\n0.555137 0.711104 0.101893 F\n0.444863 0.288896 0.101893 F\n0.711104 0.444863 0.898107 F\n0.062200 0.210175 0.904877 F\n0.210175 0.937800 0.095123 F\n0.789825 0.062200 0.095123 F\n0.937800 0.789825 0.904877 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"C",
"F"
],
"chemical_system": "Ag-C-F",
"density": 6.89252909177272,
"density_atomic": 0.06616416756528362,
"volume": 604.5568390251768,
"volume_molar": 9.10181595507569,
"formula_full": "Ag20 C4 F16",
"formula_reduced": "Ag5CF4",
"formula_anonymous": "AB4C5",
"energy": -157.87079611,
"energy_per_atom": -3.94676990275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.47879611,
"band_gap": 1.9268,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.406000Z",
"spacegroup": 81
},
{
"id": "mp-690706",
"created_at": "2022-09-04T14:41:01.078417Z",
"structure_string": "Fe2 Ag6 H12 C12 N16\n1.0\n6.152846 4.751918 0.000000\n-6.152846 4.751918 0.000000\n0.000000 1.025046 12.391564\nFe Ag H C N\n2 6 12 12 16\ndirect\n0.006597 0.496265 0.495376 Fe\n0.496265 0.006597 0.995376 Fe\n0.054462 0.392951 0.904363 Ag\n0.392951 0.054462 0.404363 Ag\n0.934279 0.626113 0.092001 Ag\n0.626113 0.934279 0.592001 Ag\n0.843059 0.753382 0.777606 Ag\n0.753382 0.843059 0.277606 Ag\n0.138446 0.997611 0.806742 H\n0.997611 0.138446 0.306742 H\n0.051451 0.072519 0.701874 H\n0.072519 0.051451 0.201874 H\n0.164953 0.921747 0.686481 H\n0.921747 0.164953 0.186481 H\n0.494582 0.596139 0.825612 H\n0.596139 0.494582 0.325612 H\n0.606034 0.454122 0.871465 H\n0.454121 0.606034 0.371465 H\n0.576780 0.473146 0.740755 H\n0.473146 0.576780 0.240755 H\n0.790062 0.321377 0.477359 C\n0.321377 0.790062 0.977359 C\n0.219630 0.670119 0.516038 C\n0.670119 0.219630 0.016038 C\n0.990377 0.436259 0.645125 C\n0.436259 0.990377 0.145125 C\n0.026352 0.552897 0.342928 C\n0.552897 0.026352 0.842928 C\n0.130223 0.317382 0.473926 C\n0.317382 0.130223 0.973926 C\n0.879891 0.670970 0.515843 C\n0.670970 0.879891 0.015843 C\n0.661053 0.207848 0.464419 N\n0.207848 0.661053 0.964419 N\n0.348684 0.783277 0.529598 N\n0.783277 0.348684 0.029598 N\n0.986669 0.401583 0.738695 N\n0.401583 0.986669 0.238695 N\n0.032507 0.583014 0.248837 N\n0.583014 0.032507 0.748837 N\n0.203228 0.204341 0.460265 N\n0.204341 0.203228 0.960265 N\n0.802418 0.781131 0.528564 N\n0.781131 0.802418 0.028564 N\n0.077372 0.961248 0.737602 N\n0.961248 0.077372 0.237602 N\n0.599472 0.542380 0.808625 N\n0.542380 0.599472 0.308625 N\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Fe",
"Ag",
"H",
"C",
"N"
],
"chemical_system": "Ag-C-Fe-H-N",
"density": 2.6107148410185386,
"density_atomic": 0.06624302165448952,
"volume": 724.6046270406941,
"volume_molar": 9.090981373721588,
"formula_full": "Fe2 Ag6 H12 C12 N16",
"formula_reduced": "FeAg3H6(C3N4)2",
"formula_anonymous": "AB3C6D6E8",
"energy": -317.36019439,
"energy_per_atom": -6.611670716458334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.58419439,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0035221,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.971000Z",
"spacegroup": 9
},
{
"id": "mp-568663",
"created_at": "2022-09-04T14:48:18.003312Z",
"structure_string": "Fe1 Ag3 C6 N6\n1.0\n3.505729 -6.072101 0.000000\n3.505729 6.072101 0.000000\n0.000000 0.000000 7.274866\nFe Ag C N\n1 3 6 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.784736 0.784736 0.158007 C\n0.000000 0.784736 0.841993 C\n0.215264 0.215264 0.841993 C\n0.000000 0.215264 0.158007 C\n0.784736 0.000000 0.841993 C\n0.215264 0.000000 0.158007 C\n0.000000 0.338985 0.266535 N\n0.661015 0.000000 0.733465 N\n0.338985 0.338985 0.733465 N\n0.661015 0.661015 0.266535 N\n0.000000 0.661015 0.733465 N\n0.338985 0.000000 0.266535 N\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Fe",
"Ag",
"C",
"N"
],
"chemical_system": "Ag-C-Fe-N",
"density": 2.8713097322441663,
"density_atomic": 0.05165919815102216,
"volume": 309.7221902907801,
"volume_molar": 11.657441415166144,
"formula_full": "Fe1 Ag3 C6 N6",
"formula_reduced": "FeAg3(CN)6",
"formula_anonymous": "AB3C6D6",
"energy": -117.94235989,
"energy_per_atom": -7.371397493125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.77635989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0037358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:59.715000Z",
"spacegroup": 162
},
{
"id": "mp-759408",
"created_at": "2022-09-04T14:40:28.241408Z",
"structure_string": "Ag2 H16 C8 N16 F2\n1.0\n6.208285 0.000000 0.000000\n-1.029586 7.665468 0.000000\n-1.335938 -0.705790 9.721952\nAg H C N F\n2 16 8 16 2\ndirect\n0.133399 0.358134 0.924821 Ag\n0.866600 0.641866 0.075179 Ag\n0.045031 0.272646 0.561965 H\n0.110781 0.485117 0.630917 H\n0.208965 0.860974 0.621435 H\n0.081467 0.010169 0.303189 H\n0.102358 0.995659 0.125961 H\n0.363240 0.742577 0.736001 H\n0.323611 0.112523 0.528936 H\n0.403079 0.811660 0.404238 H\n0.596921 0.188340 0.595762 H\n0.676389 0.887477 0.471064 H\n0.636760 0.257423 0.263999 H\n0.897642 0.004341 0.874039 H\n0.918533 0.989831 0.696811 H\n0.791035 0.139026 0.378565 H\n0.889219 0.514883 0.369083 H\n0.954969 0.727354 0.438035 H\n0.141319 0.871557 0.822703 C\n0.390824 0.782102 0.987222 C\n0.303013 0.520874 0.250559 C\n0.371671 0.361662 0.618620 C\n0.628329 0.638338 0.381380 C\n0.696987 0.479126 0.749441 C\n0.609176 0.217898 0.012778 C\n0.858681 0.128443 0.177297 C\n0.201984 0.836170 0.955593 N\n0.250705 0.827198 0.720932 N\n0.161036 0.383575 0.579968 N\n0.034318 0.046924 0.205128 N\n0.126755 0.529429 0.189985 N\n0.438858 0.264665 0.977012 N\n0.505568 0.499913 0.689529 N\n0.434757 0.208966 0.586169 N\n0.565243 0.791034 0.413831 N\n0.494432 0.500087 0.310471 N\n0.561142 0.735335 0.022988 N\n0.873245 0.470571 0.810015 N\n0.965682 0.953076 0.794872 N\n0.838964 0.616425 0.420032 N\n0.749295 0.172802 0.279068 N\n0.798016 0.163830 0.044407 N\n0.173301 0.904820 0.447479 F\n0.826699 0.095180 0.552521 F\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Ag",
"H",
"C",
"N",
"F"
],
"chemical_system": "Ag-C-F-H-N",
"density": 2.117758147741158,
"density_atomic": 0.09510183206684374,
"volume": 462.66195975145826,
"volume_molar": 6.332307831638037,
"formula_full": "Ag2 H16 C8 N16 F2",
"formula_reduced": "AgH8C4N8F",
"formula_anonymous": "ABC4D8E8",
"energy": -287.16146706,
"energy_per_atom": -6.526396978636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.46146706,
"band_gap": 3.5781,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025187,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.773000Z",
"spacegroup": 2
},
{
"id": "mp-690698",
"created_at": "2022-09-04T14:40:40.460234Z",
"structure_string": "Ag2 Sb2 H4 C4 N4 F12\n1.0\n5.320154 0.000000 0.000000\n0.000000 7.010653 0.000000\n0.000000 0.000000 12.526935\nAg Sb H C N F\n2 2 4 4 4 12\ndirect\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.522269 0.000000 0.220720 H\n0.477731 0.000000 0.779280 H\n0.022269 0.500000 0.279280 H\n0.977731 0.500000 0.720720 H\n0.645741 0.000000 0.289418 C\n0.354259 0.000000 0.710582 C\n0.145741 0.500000 0.210582 C\n0.854259 0.500000 0.789418 C\n0.785976 0.000000 0.359858 N\n0.214024 0.000000 0.640142 N\n0.285976 0.500000 0.140142 N\n0.714024 0.500000 0.859858 N\n0.724020 0.500000 0.378896 F\n0.275980 0.500000 0.621104 F\n0.224020 0.000000 0.121104 F\n0.775980 0.000000 0.878896 F\n0.700525 0.692444 0.569238 F\n0.299475 0.692444 0.430762 F\n0.200525 0.807556 0.930762 F\n0.799475 0.807556 0.069238 F\n0.299475 0.307556 0.430762 F\n0.700525 0.307556 0.569238 F\n0.799475 0.192444 0.069238 F\n0.200525 0.192444 0.930762 F\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Ag",
"Sb",
"H",
"C",
"N",
"F"
],
"chemical_system": "Ag-C-F-H-N-Sb",
"density": 2.8266605487579253,
"density_atomic": 0.05992810318443205,
"volume": 467.2265350002561,
"volume_molar": 10.048942716352174,
"formula_full": "Ag2 Sb2 H4 C4 N4 F12",
"formula_reduced": "AgSbH2C2(NF3)2",
"formula_anonymous": "ABC2D2E2F6",
"energy": -158.12080423,
"energy_per_atom": -5.647171579642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.13280423,
"band_gap": 2.8326,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.556000Z",
"spacegroup": 58
},
{
"id": "mp-1215075",
"created_at": "2022-09-04T14:42:59.135432Z",
"structure_string": "Ag4 H8 C28 O12 F20\n1.0\n3.856273 0.000000 0.000000\n0.000000 14.400263 0.000000\n0.000000 6.461274 17.317404\nAg H C O F\n4 8 28 12 20\ndirect\n0.856354 0.669035 0.518633 Ag\n0.143646 0.330965 0.481367 Ag\n0.356354 0.830965 0.481367 Ag\n0.643646 0.169035 0.518633 Ag\n0.897012 0.959830 0.373384 H\n0.102988 0.040170 0.626616 H\n0.397012 0.540170 0.626616 H\n0.602988 0.459830 0.373384 H\n0.815753 0.035858 0.413949 H\n0.184247 0.964142 0.586051 H\n0.315753 0.464142 0.586051 H\n0.684247 0.535858 0.413949 H\n0.443135 0.221285 0.156288 C\n0.556865 0.778715 0.843712 C\n0.943135 0.278715 0.843712 C\n0.056865 0.721285 0.156288 C\n0.863111 0.888573 0.132985 C\n0.136889 0.111427 0.867015 C\n0.363111 0.611427 0.867015 C\n0.636889 0.388573 0.132985 C\n0.941018 0.812465 0.105251 C\n0.058982 0.187535 0.894749 C\n0.441018 0.687535 0.894749 C\n0.558982 0.312465 0.105251 C\n0.904187 0.873284 0.211227 C\n0.095813 0.126716 0.788773 C\n0.404187 0.626716 0.788773 C\n0.595813 0.373284 0.211227 C\n0.553162 0.734000 0.651233 C\n0.446838 0.266000 0.348767 C\n0.053162 0.766000 0.348767 C\n0.946838 0.234000 0.651233 C\n0.589349 0.792655 0.765569 C\n0.410651 0.207345 0.234431 C\n0.089349 0.707345 0.234431 C\n0.910651 0.292655 0.765569 C\n0.484805 0.282294 0.263854 C\n0.515195 0.717706 0.736146 C\n0.984805 0.217706 0.736146 C\n0.015195 0.782294 0.263854 C\n0.918225 0.687491 0.395808 O\n0.081775 0.312509 0.604192 O\n0.418225 0.812509 0.604192 O\n0.581775 0.187491 0.395808 O\n0.846377 0.965005 0.423621 O\n0.153623 0.034995 0.576379 O\n0.346377 0.534995 0.576379 O\n0.653623 0.465005 0.423621 O\n0.714997 0.666589 0.635627 O\n0.285003 0.333411 0.364373 O\n0.214997 0.833411 0.364373 O\n0.785003 0.166589 0.635627 O\n0.822909 0.948709 0.235308 F\n0.177091 0.051291 0.764692 F\n0.322909 0.551291 0.764692 F\n0.677091 0.448709 0.235308 F\n0.137398 0.648451 0.129556 F\n0.862602 0.351549 0.870444 F\n0.637398 0.851549 0.870444 F\n0.362602 0.148451 0.129556 F\n0.705685 0.881739 0.718144 F\n0.294315 0.118261 0.281856 F\n0.205685 0.618261 0.281856 F\n0.794315 0.381739 0.718144 F\n0.903692 0.826605 0.029974 F\n0.096308 0.173395 0.970026 F\n0.403692 0.673395 0.970026 F\n0.596308 0.326605 0.029974 F\n0.745221 0.975750 0.083861 F\n0.254779 0.024250 0.916139 F\n0.245221 0.524250 0.916139 F\n0.754779 0.475750 0.083861 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Ag",
"H",
"C",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O",
"density": 2.327300853939073,
"density_atomic": 0.07487063423246411,
"volume": 961.6587429518609,
"volume_molar": 8.043394879362172,
"formula_full": "Ag4 H8 C28 O12 F20",
"formula_reduced": "AgH2C7O3F5",
"formula_anonymous": "AB2C3D5E7",
"energy": -469.73666569,
"energy_per_atom": -6.524120356805556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.82066569,
"band_gap": 2.8293,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.854000Z",
"spacegroup": 14
},
{
"id": "mp-605808",
"created_at": "2022-09-04T14:43:01.736344Z",
"structure_string": "Ag8 H64 C32 S24 O24 F24\n1.0\n21.952532 0.000000 0.000000\n0.000000 9.243234 0.000000\n0.000000 0.035036 11.193354\nAg H C S O F\n8 64 32 24 24 24\ndirect\n0.754912 0.757536 0.247902 Ag\n0.253693 0.738340 0.162320 Ag\n0.254912 0.242464 0.252098 Ag\n0.245088 0.242464 0.752098 Ag\n0.753693 0.261660 0.337680 Ag\n0.745088 0.757536 0.747902 Ag\n0.246307 0.738340 0.662320 Ag\n0.746307 0.261660 0.837680 Ag\n0.260236 0.959874 0.437645 H\n0.389970 0.072544 0.781215 H\n0.576389 0.663261 0.528547 H\n0.108578 0.884054 0.234995 H\n0.391643 0.402243 0.332552 H\n0.321152 0.530238 0.457518 H\n0.376224 0.022217 0.627848 H\n0.391422 0.884054 0.734995 H\n0.094507 0.702138 0.550688 H\n0.892957 0.427785 0.864555 H\n0.107043 0.572215 0.135445 H\n0.111463 0.889999 0.573398 H\n0.589544 0.785782 0.650280 H\n0.923611 0.663261 0.028547 H\n0.594507 0.297862 0.949312 H\n0.905493 0.297862 0.449312 H\n0.878068 0.486462 0.713082 H\n0.245053 0.462329 0.470358 H\n0.678848 0.469762 0.542482 H\n0.110030 0.072544 0.281215 H\n0.815863 0.974253 0.544465 H\n0.239764 0.959874 0.937645 H\n0.076389 0.336739 0.971453 H\n0.611463 0.110001 0.926602 H\n0.254947 0.462329 0.970358 H\n0.121932 0.513538 0.286918 H\n0.739764 0.040126 0.562355 H\n0.608578 0.115946 0.265005 H\n0.410456 0.214218 0.349720 H\n0.423611 0.336739 0.471453 H\n0.184137 0.025747 0.455535 H\n0.910456 0.785782 0.150280 H\n0.106279 0.381420 0.175485 H\n0.745053 0.537671 0.029642 H\n0.607043 0.427785 0.364555 H\n0.621932 0.486462 0.213082 H\n0.089544 0.214218 0.849720 H\n0.178848 0.530238 0.957518 H\n0.610030 0.927456 0.218785 H\n0.083056 0.829154 0.430726 H\n0.606279 0.618580 0.324515 H\n0.893721 0.618580 0.824515 H\n0.754947 0.537671 0.529642 H\n0.876224 0.977783 0.872152 H\n0.891422 0.115946 0.765005 H\n0.405493 0.702138 0.050688 H\n0.760236 0.040126 0.062355 H\n0.891643 0.597757 0.167448 H\n0.916944 0.170846 0.569274 H\n0.392957 0.572215 0.635445 H\n0.123776 0.022217 0.127848 H\n0.583056 0.170846 0.069274 H\n0.608357 0.597757 0.667448 H\n0.378068 0.513538 0.786918 H\n0.821152 0.469762 0.042482 H\n0.684137 0.974253 0.044465 H\n0.393721 0.381420 0.675485 H\n0.416944 0.829154 0.930726 H\n0.388537 0.889999 0.073398 H\n0.888537 0.110001 0.426602 H\n0.623776 0.977783 0.372152 H\n0.889970 0.927456 0.718785 H\n0.315863 0.025747 0.955535 H\n0.108357 0.402243 0.832552 H\n0.611162 0.198279 0.991669 C\n0.129451 0.990483 0.221752 C\n0.051834 0.277641 0.528653 C\n0.870549 0.009517 0.778248 C\n0.707478 0.553440 0.501545 C\n0.370549 0.990483 0.721752 C\n0.388838 0.801721 0.008331 C\n0.888838 0.198279 0.491669 C\n0.448166 0.277641 0.028653 C\n0.111162 0.801721 0.508331 C\n0.954885 0.219524 0.132177 C\n0.626971 0.512666 0.308066 C\n0.873029 0.512666 0.808066 C\n0.126971 0.487334 0.191934 C\n0.551834 0.722359 0.971347 C\n0.894028 0.688559 0.104449 C\n0.292522 0.446560 0.498455 C\n0.454885 0.780476 0.367823 C\n0.605972 0.688559 0.604449 C\n0.212427 0.943843 0.411767 C\n0.792522 0.553440 0.001545 C\n0.207478 0.446560 0.998455 C\n0.105972 0.311441 0.895551 C\n0.948166 0.722359 0.471347 C\n0.712427 0.056157 0.088233 C\n0.394028 0.311441 0.395551 C\n0.787573 0.056157 0.588233 C\n0.045115 0.780476 0.867823 C\n0.373029 0.487334 0.691934 C\n0.629451 0.009517 0.278248 C\n0.545115 0.219524 0.632177 C\n0.287573 0.943843 0.911767 C\n0.817840 0.729984 0.051688 S\n0.792143 0.523075 0.840056 S\n0.317840 0.270016 0.448312 S\n0.789354 0.021915 0.749216 S\n0.210646 0.978085 0.250784 S\n0.188483 0.765480 0.460517 S\n0.635985 0.696016 0.965939 S\n0.289354 0.978085 0.750784 S\n0.135985 0.303984 0.534061 S\n0.364015 0.303984 0.034061 S\n0.707857 0.523075 0.340056 S\n0.688483 0.234520 0.039483 S\n0.682160 0.729984 0.551688 S\n0.864015 0.696016 0.465939 S\n0.629251 0.192126 0.621367 S\n0.811517 0.234520 0.539483 S\n0.292143 0.476925 0.659944 S\n0.207857 0.476925 0.159944 S\n0.311517 0.765480 0.960517 S\n0.710646 0.021915 0.249216 S\n0.129251 0.807874 0.878633 S\n0.182160 0.270016 0.948312 S\n0.870749 0.192126 0.121367 S\n0.370749 0.807874 0.378633 S\n0.637711 0.041135 0.655091 O\n0.137711 0.958865 0.844909 O\n0.653642 0.297791 0.706856 O\n0.362289 0.958865 0.344909 O\n0.857801 0.227310 0.996682 O\n0.356244 0.451357 0.076578 O\n0.846033 0.721331 0.589921 O\n0.642199 0.227310 0.496682 O\n0.862289 0.041135 0.155091 O\n0.656335 0.809509 0.882555 O\n0.346358 0.702209 0.293144 O\n0.156335 0.190491 0.617445 O\n0.346033 0.278669 0.910079 O\n0.343665 0.190491 0.117445 O\n0.846358 0.297791 0.206856 O\n0.653967 0.721331 0.089921 O\n0.143756 0.451357 0.576578 O\n0.643756 0.548643 0.923422 O\n0.142199 0.772690 0.003318 O\n0.856244 0.548643 0.423422 O\n0.843665 0.809509 0.382555 O\n0.357801 0.772690 0.503318 O\n0.153642 0.702209 0.793144 O\n0.153967 0.278669 0.410079 O\n0.974477 0.698499 0.363137 F\n0.484813 0.868492 0.445221 F\n0.524107 0.190856 0.743687 F\n0.470115 0.641196 0.395528 F\n0.515187 0.131508 0.554779 F\n0.015187 0.868492 0.945221 F\n0.538030 0.859874 0.005026 F\n0.038030 0.140126 0.494974 F\n0.024107 0.809144 0.756313 F\n0.025523 0.301501 0.636863 F\n0.474477 0.301501 0.136863 F\n0.975893 0.190856 0.243687 F\n0.526458 0.630154 0.051661 F\n0.529885 0.358804 0.604472 F\n0.026458 0.369846 0.448339 F\n0.473542 0.369846 0.948339 F\n0.461970 0.140126 0.994974 F\n0.525523 0.698499 0.863137 F\n0.029885 0.641196 0.895528 F\n0.973542 0.630154 0.551661 F\n0.475893 0.809144 0.256313 F\n0.984813 0.131508 0.054779 F\n0.961970 0.859874 0.505026 F\n0.970115 0.358804 0.104472 F\n",
"nsites": 176,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O-S",
"density": 2.135782194472062,
"density_atomic": 0.07748967908095677,
"volume": 2271.270214142006,
"volume_molar": 7.7715391667946045,
"formula_full": "Ag8 H64 C32 S24 O24 F24",
"formula_reduced": "AgH8C4S3(OF)3",
"formula_anonymous": "AB3C3D3E4F8",
"energy": -930.98631725,
"energy_per_atom": -5.289694984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -903.41031725,
"band_gap": 3.4096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007238,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.361000Z",
"spacegroup": 14
},
{
"id": "mp-605676",
"created_at": "2022-09-04T14:47:36.749885Z",
"structure_string": "Ag4 H32 C28 S8 O8 F28\n1.0\n9.101795 0.000000 0.000000\n0.000000 10.885823 0.000000\n0.000000 0.000000 13.575926\nAg H C S O F\n4 32 28 8 8 28\ndirect\n0.667583 0.228053 0.037203 Ag\n0.167583 0.771947 0.962797 Ag\n0.167583 0.271947 0.037203 Ag\n0.667583 0.728053 0.962797 Ag\n0.641838 0.080661 0.261322 H\n0.836440 0.597907 0.760169 H\n0.641838 0.580661 0.738678 H\n0.336440 0.902093 0.760169 H\n0.141838 0.919339 0.738678 H\n0.895348 0.142941 0.819294 H\n0.141838 0.419339 0.261322 H\n0.337088 0.208280 0.779568 H\n0.837088 0.791720 0.220432 H\n0.261139 0.549438 0.272848 H\n0.029578 0.258044 0.790747 H\n0.529578 0.741956 0.209253 H\n0.472832 0.006771 0.884546 H\n0.409685 0.506208 0.989919 H\n0.529578 0.241956 0.790747 H\n0.337088 0.708280 0.220432 H\n0.409685 0.006208 0.010081 H\n0.395348 0.357059 0.819294 H\n0.761139 0.450562 0.727152 H\n0.972832 0.993229 0.115454 H\n0.029578 0.758044 0.209253 H\n0.336440 0.402093 0.239831 H\n0.909685 0.493792 0.010081 H\n0.472832 0.506771 0.115454 H\n0.836440 0.097907 0.239831 H\n0.395348 0.857059 0.180706 H\n0.972832 0.493229 0.884546 H\n0.261139 0.049438 0.727152 H\n0.837088 0.291720 0.779568 H\n0.761139 0.950562 0.272848 H\n0.909685 0.993792 0.989919 H\n0.895348 0.642941 0.180706 H\n0.686326 0.870198 0.607675 C\n0.260813 0.097056 0.207176 C\n0.241614 0.963398 0.766778 C\n0.920190 0.241543 0.821551 C\n0.242779 0.037882 0.312617 C\n0.420190 0.758457 0.178449 C\n0.241614 0.463398 0.233222 C\n0.760813 0.402944 0.207176 C\n0.186326 0.129802 0.392325 C\n0.242779 0.537882 0.687383 C\n0.420190 0.258457 0.821551 C\n0.741614 0.536602 0.766778 C\n0.920190 0.741543 0.178449 C\n0.710303 0.908128 0.497808 C\n0.742779 0.462118 0.312617 C\n0.390034 0.042577 0.935856 C\n0.710303 0.408128 0.502192 C\n0.260813 0.597056 0.792824 C\n0.742779 0.962118 0.687383 C\n0.210303 0.091872 0.502192 C\n0.741614 0.036602 0.233222 C\n0.210303 0.591872 0.497808 C\n0.390034 0.542577 0.064144 C\n0.890034 0.957423 0.064144 C\n0.186326 0.629802 0.607675 C\n0.890034 0.457423 0.935856 C\n0.760813 0.902944 0.792824 C\n0.686326 0.370198 0.392325 C\n0.912631 0.791302 0.050621 S\n0.708540 0.505072 0.895955 S\n0.912631 0.291302 0.949379 S\n0.412631 0.208698 0.949379 S\n0.208540 0.994928 0.895955 S\n0.412631 0.708698 0.050621 S\n0.208540 0.494928 0.104045 S\n0.708540 0.005072 0.104045 S\n0.641032 0.861049 0.827276 O\n0.641032 0.361049 0.172724 O\n0.141032 0.138951 0.172724 O\n0.885804 0.905486 0.829677 O\n0.385804 0.094514 0.170323 O\n0.385804 0.594514 0.829677 O\n0.141032 0.638951 0.827276 O\n0.885804 0.405486 0.170323 O\n0.873739 0.010547 0.654931 F\n0.353427 0.099179 0.528804 F\n0.144040 0.941008 0.307540 F\n0.353427 0.599179 0.471196 F\n0.644040 0.558992 0.307540 F\n0.373739 0.989453 0.345069 F\n0.039046 0.147780 0.379735 F\n0.256666 0.740102 0.620830 F\n0.539046 0.852220 0.620265 F\n0.133352 0.169262 0.561577 F\n0.144040 0.441008 0.692460 F\n0.662042 0.024131 0.481785 F\n0.039046 0.647780 0.620265 F\n0.662042 0.524131 0.518215 F\n0.162042 0.475869 0.481785 F\n0.373739 0.489453 0.654931 F\n0.644040 0.058992 0.692460 F\n0.756666 0.259898 0.379170 F\n0.853427 0.900821 0.471196 F\n0.873739 0.510547 0.345069 F\n0.539046 0.352220 0.379735 F\n0.853427 0.400821 0.528804 F\n0.633352 0.830738 0.438423 F\n0.756666 0.759898 0.620830 F\n0.633352 0.330738 0.561577 F\n0.162042 0.975869 0.518215 F\n0.256666 0.240102 0.379170 F\n0.133352 0.669262 0.438423 F\n",
"nsites": 108,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O-S",
"density": 2.1190165967532275,
"density_atomic": 0.08029083514124925,
"volume": 1345.1099345274492,
"volume_molar": 7.500408669813595,
"formula_full": "Ag4 H32 C28 S8 O8 F28",
"formula_reduced": "AgH8C7S2O2F7",
"formula_anonymous": "AB2C2D7E7F8",
"energy": -604.81429666,
"energy_per_atom": -5.600132376481481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -582.35829666,
"band_gap": 3.1685000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.15e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.032000Z",
"spacegroup": 29
},
{
"id": "mp-559423",
"created_at": "2022-09-04T14:39:21.341254Z",
"structure_string": "Ag4 H32 C20 S8 O8 F12\n1.0\n9.085315 0.000000 0.000000\n0.000000 10.744059 0.000000\n0.000000 0.000000 11.044940\nAg H C S O F\n4 32 20 8 8 12\ndirect\n0.662777 0.726029 0.970858 Ag\n0.162777 0.773971 0.970858 Ag\n0.662777 0.226029 0.029142 Ag\n0.162777 0.273971 0.029142 Ag\n0.763517 0.476208 0.652719 H\n0.503786 0.703430 0.282830 H\n0.973413 0.001201 0.143145 H\n0.143646 0.894183 0.678779 H\n0.003786 0.296570 0.717170 H\n0.309038 0.233708 0.720818 H\n0.838288 0.621338 0.705848 H\n0.436415 0.854029 0.238679 H\n0.973413 0.501201 0.856855 H\n0.263517 0.523792 0.347281 H\n0.338288 0.378662 0.294152 H\n0.809038 0.766292 0.279182 H\n0.003786 0.796570 0.282830 H\n0.143646 0.394183 0.321221 H\n0.838288 0.121338 0.294152 H\n0.402063 0.012166 0.008317 H\n0.263517 0.023792 0.652719 H\n0.643646 0.105817 0.321221 H\n0.338288 0.878662 0.705848 H\n0.643646 0.605817 0.678779 H\n0.809038 0.266292 0.720818 H\n0.503786 0.203430 0.717170 H\n0.936415 0.645971 0.238679 H\n0.473413 0.998799 0.856855 H\n0.902063 0.487834 0.008317 H\n0.902063 0.987834 0.991683 H\n0.763517 0.976208 0.347281 H\n0.309038 0.733708 0.279182 H\n0.936415 0.145971 0.761321 H\n0.402063 0.512166 0.991683 H\n0.473413 0.498799 0.143145 H\n0.436415 0.354029 0.761321 H\n0.760244 0.895573 0.754645 C\n0.387080 0.540376 0.086325 C\n0.415270 0.753516 0.236269 C\n0.243665 0.441858 0.290811 C\n0.243665 0.941858 0.709189 C\n0.387080 0.040376 0.913675 C\n0.760244 0.395573 0.245355 C\n0.915270 0.246484 0.763731 C\n0.887080 0.959624 0.086325 C\n0.415270 0.253516 0.763731 C\n0.887080 0.459624 0.913675 C\n0.743665 0.058142 0.290811 C\n0.743872 0.439348 0.380094 C\n0.243872 0.060652 0.380094 C\n0.243872 0.560652 0.619906 C\n0.915270 0.746484 0.236269 C\n0.260244 0.104427 0.245355 C\n0.743872 0.939348 0.619906 C\n0.743665 0.558142 0.709189 C\n0.260244 0.604427 0.754645 C\n0.207680 0.987707 0.864263 S\n0.909870 0.291178 0.921836 S\n0.409870 0.208822 0.921836 S\n0.707680 0.012293 0.135737 S\n0.207680 0.487707 0.135737 S\n0.909870 0.791178 0.078164 S\n0.707680 0.512293 0.864263 S\n0.409870 0.708822 0.078164 S\n0.885434 0.402964 0.199529 O\n0.139664 0.642026 0.800134 O\n0.139664 0.142026 0.199866 O\n0.885434 0.902964 0.800471 O\n0.385434 0.597036 0.800471 O\n0.385434 0.097036 0.199529 O\n0.639664 0.357974 0.199866 O\n0.639664 0.857974 0.800134 O\n0.150226 0.460403 0.611220 F\n0.187231 0.652397 0.547683 F\n0.873742 0.475201 0.430763 F\n0.187231 0.152397 0.452317 F\n0.687231 0.347603 0.452317 F\n0.373742 0.524799 0.569237 F\n0.150226 0.960403 0.388780 F\n0.650226 0.039597 0.611220 F\n0.373742 0.024799 0.430763 F\n0.873742 0.975201 0.569237 F\n0.687231 0.847603 0.547683 F\n0.650226 0.539597 0.388780 F\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O-S",
"density": 2.0275772781050896,
"density_atomic": 0.07791257376200586,
"volume": 1078.1314997575228,
"volume_molar": 7.72935672539251,
"formula_full": "Ag4 H32 C20 S8 O8 F12",
"formula_reduced": "AgH8C5S2O2F3",
"formula_anonymous": "AB2C2D3E5F8",
"energy": -461.3027662500001,
"energy_per_atom": -5.491699598214287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.23876625,
"band_gap": 3.2071,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.84e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.281000Z",
"spacegroup": 29
},
{
"id": "mp-555250",
"created_at": "2022-09-04T14:46:53.355768Z",
"structure_string": "Ag2 H18 C14 S4 O8 F8\n1.0\n6.896070 0.000000 0.000000\n0.921420 8.463895 0.000000\n1.100445 0.379111 11.088309\nAg H C S O F\n2 18 14 4 8 8\ndirect\n0.174701 0.981684 0.072274 Ag\n0.825299 0.018316 0.927726 Ag\n0.716215 0.693697 0.249784 H\n0.643003 0.629760 0.911443 H\n0.113281 0.385979 0.042473 H\n0.979498 0.359077 0.620945 H\n0.908537 0.777361 0.687537 H\n0.308091 0.467733 0.947681 H\n0.691909 0.532267 0.052319 H\n0.252989 0.709054 0.331252 H\n0.261402 0.098741 0.756419 H\n0.738598 0.901259 0.243581 H\n0.356997 0.370240 0.088557 H\n0.091463 0.222639 0.312463 H\n0.747011 0.290946 0.668748 H\n0.047676 0.849855 0.372289 H\n0.283785 0.306303 0.750216 H\n0.886719 0.614021 0.957527 H\n0.952324 0.150145 0.627711 H\n0.020502 0.640923 0.379055 H\n0.462975 0.788292 0.594815 C\n0.269524 0.371740 0.011539 C\n0.905845 0.263889 0.669386 C\n0.780362 0.240410 0.212642 C\n0.635438 0.842978 0.657450 C\n0.662875 0.324052 0.324013 C\n0.730476 0.628260 0.988461 C\n0.777676 0.790838 0.195743 C\n0.537025 0.211708 0.405185 C\n0.094155 0.736111 0.330614 C\n0.337125 0.675948 0.675987 C\n0.364562 0.157022 0.342550 C\n0.222324 0.209162 0.804257 C\n0.219638 0.759590 0.787358 C\n0.660478 0.816638 0.057806 S\n0.957506 0.255879 0.825763 S\n0.042494 0.744121 0.174237 S\n0.339522 0.183362 0.942194 S\n0.687882 0.233832 0.122989 O\n0.956330 0.184396 0.226493 O\n0.608548 0.961078 0.718482 O\n0.312118 0.766168 0.877011 O\n0.391452 0.038922 0.281518 O\n0.043670 0.815604 0.773507 O\n0.796771 0.747553 0.637096 O\n0.203229 0.252447 0.362904 O\n0.530553 0.714530 0.489551 F\n0.461976 0.549458 0.714532 F\n0.538024 0.450542 0.285468 F\n0.662186 0.080942 0.434504 F\n0.786769 0.385087 0.395267 F\n0.469447 0.285470 0.510449 F\n0.213231 0.614913 0.604733 F\n0.337814 0.919058 0.565496 F\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O-S",
"density": 2.078942306379149,
"density_atomic": 0.08343658329794422,
"volume": 647.1981218019326,
"volume_molar": 7.217626276109006,
"formula_full": "Ag2 H18 C14 S4 O8 F8",
"formula_reduced": "AgH9C7S2(OF)4",
"formula_anonymous": "AB2C4D4E7F9",
"energy": -313.0973536,
"energy_per_atom": -5.798099140740741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.8933536,
"band_gap": 3.0807,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013175,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.297000Z",
"spacegroup": 2
}
]
}