HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=82",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=80",
"results": [
{
"id": "mp-997101",
"created_at": "2022-09-04T14:48:13.199837Z",
"structure_string": "Ag2 O4 F2\n1.0\n1.953866 6.638015 0.000000\n-1.953866 6.638015 0.000000\n0.000000 0.893292 4.725785\nAg O F\n2 4 2\ndirect\n0.670609 0.670609 0.287581 Ag\n0.329391 0.329391 0.712419 Ag\n0.129594 0.805839 0.723468 O\n0.805839 0.129594 0.723468 O\n0.194161 0.870406 0.276532 O\n0.870406 0.194161 0.276532 O\n0.742962 0.742962 0.743216 F\n0.257038 0.257038 0.256784 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ag",
"O",
"F"
],
"chemical_system": "Ag-F-O",
"density": 4.303992067548637,
"density_atomic": 0.06526089519195823,
"volume": 122.58489523425662,
"volume_molar": 9.22779367688183,
"formula_full": "Ag2 O4 F2",
"formula_reduced": "AgO2F",
"formula_anonymous": "ABC2",
"energy": -34.47770197,
"energy_per_atom": -4.30971274625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.90970197,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.185000Z",
"spacegroup": 12
},
{
"id": "mp-997028",
"created_at": "2022-09-04T14:48:17.527793Z",
"structure_string": "Ag2 O4 F2\n1.0\n3.537258 -4.021607 0.000000\n3.537258 4.021607 0.000000\n0.000000 0.000000 4.408600\nAg O F\n2 4 2\ndirect\n0.281752 0.281752 0.000000 Ag\n0.718248 0.718248 0.500000 Ag\n0.968767 0.207950 0.711486 O\n0.031233 0.792050 0.211486 O\n0.792050 0.031233 0.788514 O\n0.207950 0.968767 0.288514 O\n0.621976 0.378024 0.250000 F\n0.378024 0.621976 0.750000 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ag",
"O",
"F"
],
"chemical_system": "Ag-F-O",
"density": 4.20640771062423,
"density_atomic": 0.06378123575261228,
"volume": 125.42873943411082,
"volume_molar": 9.441869052769727,
"formula_full": "Ag2 O4 F2",
"formula_reduced": "AgO2F",
"formula_anonymous": "ABC2",
"energy": -34.38102903,
"energy_per_atom": -4.29762862875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.81302903,
"band_gap": 0.4961,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.205000Z",
"spacegroup": 20
},
{
"id": "mp-1229233",
"created_at": "2022-09-04T14:43:16.879944Z",
"structure_string": "Ag4 Os4 N8 O12\n1.0\n0.000000 6.195113 0.000000\n0.043638 0.000000 8.602767\n9.308724 3.097556 -1.168257\nAg Os N O\n4 4 8 12\ndirect\n0.997471 0.500000 0.000000 Ag\n0.298070 0.190236 0.380693 Ag\n0.678763 0.809764 0.619307 Ag\n0.503196 0.500000 0.000000 Ag\n0.313317 0.678911 0.389182 Os\n0.702498 0.321089 0.610818 Os\n0.103909 0.996888 0.775462 Os\n0.879371 0.003112 0.224538 Os\n0.112714 0.521992 0.779965 N\n0.892678 0.478008 0.220035 N\n0.504354 0.249137 0.992486 N\n0.496840 0.750863 0.007514 N\n0.806836 0.942367 0.390722 N\n0.197558 0.057633 0.609278 N\n0.489553 0.681490 0.492826 N\n0.982379 0.318510 0.507174 N\n0.036916 0.163442 0.904456 O\n0.941372 0.836558 0.095544 O\n0.392961 0.513854 0.254329 O\n0.647290 0.486146 0.745671 O\n0.349490 0.851315 0.307396 O\n0.656886 0.148685 0.692604 O\n0.644929 0.117267 0.217729 O\n0.120937 0.119424 0.206662 O\n0.327599 0.880576 0.793338 O\n0.862658 0.882733 0.782271 O\n0.029929 0.670257 0.499597 O\n0.529526 0.329743 0.500403 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ag",
"Os",
"N",
"O"
],
"chemical_system": "Ag-N-O-Os",
"density": 5.005578053082231,
"density_atomic": 0.056403245629683095,
"volume": 496.42533310644376,
"volume_molar": 10.676940117131759,
"formula_full": "Ag4 Os4 N8 O12",
"formula_reduced": "AgOsN2O3",
"formula_anonymous": "ABC2D3",
"energy": -178.33089161,
"energy_per_atom": -6.368960414642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.08689161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.999033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.993000Z",
"spacegroup": 5
},
{
"id": "mp-1229205",
"created_at": "2022-09-04T14:39:22.054230Z",
"structure_string": "Ag2 Os4 O12\n1.0\n-3.620046 3.631505 5.090111\n3.620046 -3.631505 5.090111\n3.620046 3.631505 -5.090111\nAg Os O\n2 4 12\ndirect\n0.471372 0.930987 0.959615 Ag\n0.528628 0.488243 0.459615 Ag\n0.997677 0.508759 0.011081 Os\n0.002323 0.013404 0.511081 Os\n0.500000 0.004270 0.504270 Os\n0.000000 0.004270 0.004270 Os\n0.324210 0.072380 0.248169 O\n0.942616 0.699440 0.256824 O\n0.942612 0.062880 0.253591 O\n0.323315 0.680690 0.254806 O\n0.925884 0.680690 0.857375 O\n0.309290 0.062880 0.620268 O\n0.675790 0.923959 0.748169 O\n0.057384 0.314209 0.756824 O\n0.074116 0.931491 0.754806 O\n0.690710 0.310979 0.753591 O\n0.057388 0.310979 0.120268 O\n0.676685 0.931491 0.357375 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ag",
"Os",
"O"
],
"chemical_system": "Ag-O-Os",
"density": 7.250121480867646,
"density_atomic": 0.0672487978256875,
"volume": 267.6627773578491,
"volume_molar": 8.955016230341712,
"formula_full": "Ag2 Os4 O12",
"formula_reduced": "Ag(OsO3)2",
"formula_anonymous": "AB2C6",
"energy": -132.16626472000002,
"energy_per_atom": -7.342570262222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.92226472000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.53e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.674000Z",
"spacegroup": 46
},
{
"id": "mp-1195243",
"created_at": "2022-09-04T14:45:15.976872Z",
"structure_string": "Ag2 P30\n1.0\n7.287929 0.000000 0.000000\n-2.906935 8.743581 0.000000\n-1.312019 -2.792823 11.131379\nAg P\n2 30\ndirect\n0.325830 0.727471 0.497097 Ag\n0.674170 0.272529 0.502903 Ag\n0.947161 0.566664 0.814100 P\n0.052839 0.433336 0.185900 P\n0.964111 0.994829 0.653829 P\n0.035889 0.005171 0.346171 P\n0.901103 0.780263 0.209143 P\n0.098897 0.219737 0.790857 P\n0.859988 0.549179 0.624268 P\n0.140012 0.450821 0.375732 P\n0.788403 0.878338 0.774239 P\n0.211597 0.121662 0.225761 P\n0.731859 0.688327 0.341801 P\n0.268141 0.311673 0.658199 P\n0.677007 0.496740 0.894858 P\n0.322993 0.503260 0.105142 P\n0.672566 0.827603 0.078229 P\n0.327434 0.172397 0.921771 P\n0.626233 0.649145 0.643481 P\n0.373767 0.350855 0.356519 P\n0.600571 0.238985 0.847020 P\n0.399429 0.761015 0.152980 P\n0.538885 0.835248 0.347230 P\n0.461115 0.164752 0.652770 P\n0.452032 0.545298 0.773191 P\n0.547968 0.454702 0.226809 P\n0.294485 0.924306 0.845852 P\n0.705515 0.075694 0.154148 P\n0.233956 0.921612 0.650296 P\n0.766044 0.078388 0.349704 P\n0.006592 0.820318 0.896022 P\n0.993408 0.179682 0.103978 P\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Ag",
"P"
],
"chemical_system": "Ag-P",
"density": 2.680358577529501,
"density_atomic": 0.04511360553178522,
"volume": 709.3203840126255,
"volume_molar": 13.348834988941512,
"formula_full": "Ag2 P30",
"formula_reduced": "AgP15",
"formula_anonymous": "AB15",
"energy": -167.6353284,
"energy_per_atom": -5.2386040125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.6353284,
"band_gap": 1.2132000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.257000Z",
"spacegroup": 2
},
{
"id": "mp-8200",
"created_at": "2022-09-04T14:42:20.224662Z",
"structure_string": "Ag4 P8\n1.0\n5.118137 0.000000 0.000000\n0.000000 6.259186 0.000000\n0.000000 3.137847 7.244349\nAg P\n4 8\ndirect\n0.953158 0.144146 0.097965 Ag\n0.453158 0.855854 0.402035 Ag\n0.046842 0.855854 0.902035 Ag\n0.546842 0.144146 0.597965 Ag\n0.593568 0.410954 0.916002 P\n0.093568 0.589046 0.583998 P\n0.406432 0.589046 0.083998 P\n0.906432 0.410954 0.416002 P\n0.231861 0.276728 0.300423 P\n0.731861 0.723272 0.199577 P\n0.768139 0.723272 0.699577 P\n0.268139 0.276728 0.800423 P\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ag",
"P"
],
"chemical_system": "Ag-P",
"density": 4.8602416326105145,
"density_atomic": 0.051707330557871335,
"volume": 232.0754111753939,
"volume_molar": 11.64658994194249,
"formula_full": "Ag4 P8",
"formula_reduced": "AgP2",
"formula_anonymous": "AB2",
"energy": -54.71040247,
"energy_per_atom": -4.559200205833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.71040247,
"band_gap": 0.6586999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065772,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.978000Z",
"spacegroup": 14
},
{
"id": "mp-1183028",
"created_at": "2022-09-04T14:39:05.744648Z",
"structure_string": "Ag4 P8 H32 S4 N28 O8\n1.0\n9.208915 0.000000 0.000000\n0.000000 10.365120 0.000000\n0.000000 4.088538 11.290604\nAg P H S N O\n4 8 32 4 28 8\ndirect\n0.797009 0.307509 0.207239 Ag\n0.702991 0.307509 0.707239 Ag\n0.202991 0.692491 0.792761 Ag\n0.297009 0.692491 0.292761 Ag\n0.091895 0.271623 0.053054 P\n0.408105 0.271623 0.553054 P\n0.908105 0.728377 0.946946 P\n0.591895 0.728377 0.446946 P\n0.018738 0.305780 0.792087 P\n0.481262 0.305780 0.292087 P\n0.981262 0.694220 0.207913 P\n0.518738 0.694220 0.707913 P\n0.271943 0.383237 0.128089 H\n0.228057 0.383237 0.628089 H\n0.728057 0.616763 0.871911 H\n0.771943 0.616763 0.371911 H\n0.109850 0.469387 0.094062 H\n0.390150 0.469387 0.594062 H\n0.890150 0.530613 0.905938 H\n0.609850 0.530613 0.405938 H\n0.019352 0.513885 0.649708 H\n0.480648 0.513885 0.149708 H\n0.980648 0.486115 0.350292 H\n0.519352 0.486115 0.850292 H\n0.733543 0.698184 0.609741 H\n0.766457 0.698184 0.109741 H\n0.266457 0.301816 0.390259 H\n0.233543 0.301816 0.890259 H\n0.022227 0.143834 0.704003 H\n0.477773 0.143834 0.204003 H\n0.977773 0.856166 0.295997 H\n0.522227 0.856166 0.795997 H\n0.066406 0.071680 0.850818 H\n0.433594 0.071680 0.350818 H\n0.933594 0.928320 0.149182 H\n0.566406 0.928320 0.649182 H\n0.174173 0.050306 0.081846 H\n0.325827 0.050306 0.581846 H\n0.825827 0.949694 0.918154 H\n0.674173 0.949694 0.418154 H\n0.213709 0.103987 0.201899 H\n0.286291 0.103987 0.701899 H\n0.786291 0.896013 0.798101 H\n0.713709 0.896013 0.298101 H\n0.811354 0.221324 0.979671 S\n0.688646 0.221324 0.479671 S\n0.188646 0.778676 0.020329 S\n0.311354 0.778676 0.520329 S\n0.914960 0.283388 0.061174 N\n0.585040 0.283388 0.561174 N\n0.085040 0.716612 0.938826 N\n0.414960 0.716612 0.438826 N\n0.851724 0.311830 0.843709 N\n0.648276 0.311830 0.343709 N\n0.148276 0.688170 0.156291 N\n0.351724 0.688170 0.656291 N\n0.125650 0.305984 0.908816 N\n0.374350 0.305984 0.408816 N\n0.874350 0.694016 0.091184 N\n0.625650 0.694016 0.591184 N\n0.158293 0.375649 0.114182 N\n0.341707 0.375649 0.614182 N\n0.841707 0.624351 0.885818 N\n0.658293 0.624351 0.385818 N\n0.052989 0.415124 0.668628 N\n0.447011 0.415124 0.168628 N\n0.947011 0.584876 0.331372 N\n0.552989 0.584876 0.831372 N\n0.066537 0.158035 0.776747 N\n0.433463 0.158035 0.276747 N\n0.933463 0.841965 0.223253 N\n0.566537 0.841965 0.723253 N\n0.174984 0.126685 0.118087 N\n0.325016 0.126685 0.618087 N\n0.825016 0.873315 0.881913 N\n0.674984 0.873315 0.381913 N\n0.848934 0.075867 0.005231 O\n0.651066 0.075867 0.505231 O\n0.151066 0.924133 0.994769 O\n0.348934 0.924133 0.494769 O\n0.662142 0.248091 0.002335 O\n0.837858 0.248091 0.502335 O\n0.337858 0.751909 0.997665 O\n0.162142 0.751909 0.497665 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Ag",
"P",
"H",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-P-S",
"density": 2.0954397903702793,
"density_atomic": 0.07794339378978432,
"volume": 1077.705189827255,
"volume_molar": 7.726300417764583,
"formula_full": "Ag4 P8 H32 S4 N28 O8",
"formula_reduced": "AgP2H8SN7O2",
"formula_anonymous": "ABC2D2E7F8",
"energy": -498.29355382,
"energy_per_atom": -5.932066116904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.68955382,
"band_gap": 3.4266,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.097000Z",
"spacegroup": 14
},
{
"id": "mp-696992",
"created_at": "2022-09-04T14:44:26.405069Z",
"structure_string": "Ag4 P8 H32 S4 N28 O8\n1.0\n9.103625 0.000000 0.000000\n0.000000 10.303097 0.000000\n0.000000 5.373228 10.696583\nAg P H S N O\n4 8 32 4 28 8\ndirect\n0.808287 0.313546 0.216333 Ag\n0.691713 0.313546 0.716333 Ag\n0.191713 0.686454 0.783667 Ag\n0.308287 0.686454 0.283667 Ag\n0.100748 0.271796 0.055172 P\n0.399252 0.271796 0.555172 P\n0.899252 0.728204 0.944828 P\n0.600748 0.728204 0.444828 P\n0.003550 0.322279 0.789089 P\n0.496450 0.322279 0.289089 P\n0.996450 0.677721 0.210911 P\n0.503550 0.677721 0.710911 P\n0.282744 0.391708 0.116016 H\n0.217256 0.391708 0.616016 H\n0.717256 0.608292 0.883984 H\n0.782744 0.608292 0.383984 H\n0.114758 0.472540 0.091409 H\n0.385242 0.472540 0.591409 H\n0.885242 0.527460 0.908591 H\n0.614758 0.527460 0.408591 H\n0.037019 0.546817 0.624783 H\n0.462981 0.546817 0.124783 H\n0.962981 0.453183 0.375217 H\n0.537019 0.453183 0.875217 H\n0.730722 0.687035 0.622063 H\n0.769278 0.687035 0.122063 H\n0.269278 0.312965 0.377937 H\n0.230722 0.312965 0.877937 H\n0.047023 0.173028 0.700596 H\n0.452977 0.173028 0.200596 H\n0.952977 0.826972 0.299404 H\n0.547023 0.826972 0.799404 H\n0.041892 0.072206 0.860886 H\n0.458108 0.072206 0.360886 H\n0.958108 0.927794 0.139114 H\n0.541892 0.927794 0.639114 H\n0.195106 0.048770 0.090863 H\n0.304894 0.048770 0.590863 H\n0.804894 0.951230 0.909137 H\n0.695106 0.951230 0.409137 H\n0.207299 0.076386 0.220506 H\n0.292701 0.076386 0.720506 H\n0.792701 0.923614 0.779494 H\n0.707299 0.923614 0.279494 H\n0.809497 0.221976 0.994607 S\n0.690503 0.221976 0.494607 S\n0.190503 0.778024 0.005393 S\n0.309497 0.778024 0.505393 S\n0.922806 0.271503 0.076147 N\n0.577194 0.271503 0.576147 N\n0.077194 0.728497 0.923853 N\n0.422806 0.728497 0.423853 N\n0.842046 0.334961 0.849784 N\n0.657954 0.334961 0.349784 N\n0.157954 0.665039 0.150216 N\n0.342046 0.665039 0.650216 N\n0.124069 0.315403 0.903891 N\n0.375931 0.315403 0.403891 N\n0.875931 0.684597 0.096109 N\n0.624069 0.684597 0.596109 N\n0.168283 0.378351 0.108389 N\n0.331717 0.378351 0.608389 N\n0.831717 0.621649 0.891611 N\n0.668283 0.621649 0.391611 N\n0.040922 0.437644 0.653904 N\n0.459078 0.437644 0.153904 N\n0.959078 0.562356 0.346096 N\n0.540922 0.562356 0.846096 N\n0.012284 0.165207 0.784258 N\n0.487716 0.165207 0.284258 N\n0.987716 0.834793 0.215742 N\n0.512284 0.834793 0.715742 N\n0.200815 0.123364 0.125354 N\n0.299185 0.123364 0.625354 N\n0.799185 0.876636 0.874646 N\n0.700815 0.876636 0.374646 N\n0.841597 0.070846 0.021032 O\n0.658403 0.070846 0.521032 O\n0.158403 0.929154 0.978968 O\n0.341597 0.929154 0.478968 O\n0.661316 0.245347 0.026046 O\n0.838684 0.245347 0.526046 O\n0.338684 0.754653 0.973954 O\n0.161316 0.754653 0.473954 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Ag",
"P",
"H",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-P-S",
"density": 2.250857219752022,
"density_atomic": 0.08372440546846233,
"volume": 1003.2916869340027,
"volume_molar": 7.1928140024457345,
"formula_full": "Ag4 P8 H32 S4 N28 O8",
"formula_reduced": "AgP2H8SN7O2",
"formula_anonymous": "ABC2D2E7F8",
"energy": -497.12550689,
"energy_per_atom": -5.9181607963095235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -481.52150689000007,
"band_gap": 3.1324,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.317000Z",
"spacegroup": 14
},
{
"id": "mp-621612",
"created_at": "2022-09-04T14:47:27.297223Z",
"structure_string": "Ag2 Pb4 Br10\n1.0\n3.592335 8.433409 0.000000\n-3.592335 8.433409 0.000000\n0.000000 0.830048 8.049323\nAg Pb Br\n2 4 10\ndirect\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.336178 0.871166 0.936258 Pb\n0.663822 0.128834 0.063742 Pb\n0.871166 0.336178 0.436258 Pb\n0.128834 0.663822 0.563742 Pb\n0.305694 0.135805 0.180251 Br\n0.074036 0.925964 0.250000 Br\n0.694306 0.864195 0.819749 Br\n0.528604 0.295958 0.420575 Br\n0.295958 0.528604 0.920575 Br\n0.471396 0.704042 0.579425 Br\n0.704042 0.471396 0.079425 Br\n0.864195 0.694306 0.319749 Br\n0.135805 0.305694 0.680251 Br\n0.925964 0.074036 0.750000 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ag",
"Pb",
"Br"
],
"chemical_system": "Ag-Br-Pb",
"density": 6.2768376263155226,
"density_atomic": 0.03280580048770356,
"volume": 487.71862786878813,
"volume_molar": 18.35693892687438,
"formula_full": "Ag2 Pb4 Br10",
"formula_reduced": "AgPb2Br5",
"formula_anonymous": "AB2C5",
"energy": -54.49143912,
"energy_per_atom": -3.405714945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.15143912,
"band_gap": 1.9341,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.659000Z",
"spacegroup": 15
},
{
"id": "mp-1229269",
"created_at": "2022-09-04T14:45:27.294371Z",
"structure_string": "Ag4 Pb8 Cl12 O4 F4\n1.0\n-5.057131 5.057131 7.207046\n5.057131 -5.057131 7.207046\n5.057131 5.057131 -7.207046\nAg Pb Cl O F\n4 8 12 4 4\ndirect\n0.251474 0.502241 0.250767 Ag\n0.251474 0.000707 0.749233 Ag\n0.750707 0.501474 0.249233 Ag\n0.252241 0.501474 0.750767 Ag\n0.538789 0.226575 0.687786 Pb\n0.538789 0.851002 0.312214 Pb\n0.913095 0.221090 0.692005 Pb\n0.529085 0.221090 0.307995 Pb\n0.971090 0.779085 0.807995 Pb\n0.971090 0.163095 0.192005 Pb\n0.601002 0.788789 0.812214 Pb\n0.976575 0.788789 0.187786 Pb\n0.932604 0.432604 0.500000 Cl\n0.319600 0.819600 0.500000 Cl\n0.325718 0.826994 0.903186 Cl\n0.923808 0.422532 0.096814 Cl\n0.325718 0.422532 0.498723 Cl\n0.923808 0.826994 0.501277 Cl\n0.569600 0.569600 0.000000 Cl\n0.182604 0.182604 0.000000 Cl\n0.172532 0.173808 0.596814 Cl\n0.576994 0.575718 0.403186 Cl\n0.172532 0.575718 0.998723 Cl\n0.576994 0.173808 0.001277 Cl\n0.693585 0.075664 0.382079 O\n0.693585 0.311506 0.617921 O\n0.061506 0.943585 0.117921 O\n0.825664 0.943585 0.882079 O\n0.399736 0.044434 0.355302 F\n0.689132 0.044434 0.644698 F\n0.794434 0.939132 0.144698 F\n0.794434 0.649736 0.855302 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Ag",
"Pb",
"Cl",
"O",
"F"
],
"chemical_system": "Ag-Cl-F-O-Pb",
"density": 5.9786913892742195,
"density_atomic": 0.04340345339086126,
"volume": 737.2685235856763,
"volume_molar": 13.87479633421976,
"formula_full": "Ag4 Pb8 Cl12 O4 F4",
"formula_reduced": "AgPb2Cl3OF",
"formula_anonymous": "ABCD2E3",
"energy": -134.57090335,
"energy_per_atom": -4.2053407296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.60690335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0326205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.074000Z",
"spacegroup": 109
},
{
"id": "mp-1183256",
"created_at": "2022-09-04T14:43:35.405212Z",
"structure_string": "Ag1 Pb3\n1.0\n-2.452098 2.452098 4.734687\n2.452098 -2.452098 4.734687\n2.452098 2.452098 -4.734687\nAg Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Pb\n0.250000 0.750000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ag",
"Pb"
],
"chemical_system": "Ag-Pb",
"density": 10.637230010847395,
"density_atomic": 0.03512635448342052,
"volume": 113.87461234805855,
"volume_molar": 17.144223613761067,
"formula_full": "Ag1 Pb3",
"formula_reduced": "AgPb3",
"formula_anonymous": "AB3",
"energy": -13.63012618,
"energy_per_atom": -3.407531545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.63012618,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.721000Z",
"spacegroup": 139
},
{
"id": "mp-985702",
"created_at": "2022-09-04T14:43:01.578912Z",
"structure_string": "Ag2 Pb6\n1.0\n3.452832 -5.980481 0.000000\n3.452832 5.980481 0.000000\n0.000000 0.000000 5.564191\nAg Pb\n2 6\ndirect\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n0.171113 0.342227 0.250000 Pb\n0.657774 0.828887 0.250000 Pb\n0.171113 0.828887 0.250000 Pb\n0.828887 0.657774 0.750000 Pb\n0.342227 0.171113 0.750000 Pb\n0.828887 0.171113 0.750000 Pb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ag",
"Pb"
],
"chemical_system": "Ag-Pb",
"density": 10.542457753730062,
"density_atomic": 0.03481339670256004,
"volume": 229.79659434989034,
"volume_molar": 17.29834296679575,
"formula_full": "Ag2 Pb6",
"formula_reduced": "AgPb3",
"formula_anonymous": "AB3",
"energy": -27.19773788,
"energy_per_atom": -3.399717235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.19773788,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010142,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.523000Z",
"spacegroup": 194
}
]
}