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Cell angles issue #34

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blokhin opened this issue Jun 14, 2024 · 0 comments
Closed

Cell angles issue #34

blokhin opened this issue Jun 14, 2024 · 0 comments
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blokhin commented Jun 14, 2024

As the structure below is rendered, all the cell angles are shown as 90, however it is seen to be wrong 🤔

{"data":[{"id":"data/gnome_data/by_id.zip/data/gnome_data/by_id/f88009011b.CIF","type":"structures","attributes":{"immutable_id":null,"last_modified":null,"elements":["Ag","K","P","Se"],"nelements":4,"elements_ratios":[0.1111111111111111,0.1111111111111111,0.2222222222222222,0.5555555555555556],"chemical_formula_descriptive":"Ag4K4P8Se20","chemical_formula_reduced":"AgKP2Se5","chemical_formula_hill":null,"chemical_formula_anonymous":"A5B2CD","dimension_types":[1,1,1],"nperiodic_dimensions":3,"lattice_vectors":[[8.359451,0.0,0.0],[0.0,10.84409822,0.0],[0.0,7.048636471698659,11.832816778560865]],"cartesian_site_positions":[[5.300351703805,12.202652545688954,9.255510956022524],[3.0590992961950008,5.690082146009705,2.577305822538342],[7.238824796195,8.678334309839624,3.3391025667420906],[1.120626203805,9.214400381859035,8.493714211818773],[2.8355508575529997,11.536835616154002,3.9261167743097167],[7.0152763575530015,2.831580839695326,1.990291614970716],[1.344174642447,15.061153852003335,9.842525163590148],[5.523900142446999,6.355899075544656,7.906700004251149],[5.382976517489,8.624899935989834,10.87440595076455],[7.8521326377120015,12.169026194562672,5.456253810395758],[0.507318362288,5.723708497135987,6.376562968165108],[7.156199982511,5.100581700140505,4.957997561484117],[2.976474482511,9.267834755708822,0.9584108277963158],[1.203251017489,12.792152991558154,6.874819217076748],[4.687043862287999,15.693344430412001,11.37266219967619],[3.672407137712,2.1993902612866574,0.4601545788846749],[5.755774594285,7.009337237489533,0.4433401462423399],[4.585418016481001,8.67154886470268,8.856898857203143],[1.187635563021,8.04890301785488,0.6345347997503263],[3.9634497837280005,15.44456444105876,9.310640049393838],[1.576049094285,7.359079218359796,5.473068243038093],[2.9920899369790006,11.57322125370421,6.550943189030759],[2.603676405715,10.883397454209124,11.389476632318525],[8.143175283728,5.9724884864892305,8.43858511844746],[6.161885083316,17.439125340978038,11.67622128131339],[1.982159583316,3.9779275865699493,6.073003886527906],[7.171815436979,9.843831673843777,11.198281978810538],[6.377291416684,13.914807105128709,5.759812892032958],[0.40569251648099997,12.745504062845308,8.892326310638154],[0.21627571627199998,11.920246205209429,3.3942316601134057],[5.367361063021,6.319513437994448,5.2818735895301065],[3.774032983519,9.221185826995976,2.975917921357722],[7.953758483519,5.147230628853352,2.940490467922711],[4.396001216272,2.448170250639901,2.522176729167027],[2.1975659166840007,0.4536093507206201,0.15659549724747449],[6.783401905715001,10.533655473338863,6.3597485355227725]],"nsites":36,"species":[{"name":"Se","chemical_symbols":["Se"],"concentration":[1.0],"mass":null,"original_name":null,"attached":null,"nattached":null},{"name":"P","chemical_symbols":["P"],"concentration":[1.0],"mass":null,"original_name":null,"attached":null,"nattached":null},{"name":"K","chemical_symbols":["K"],"concentration":[1.0],"mass":null,"original_name":null,"attached":null,"nattached":null},{"name":"Ag","chemical_symbols":["Ag"],"concentration":[1.0],"mass":null,"original_name":null,"attached":null,"nattached":null}],"species_at_sites":["K","K","K","K","Ag","Ag","Ag","Ag","P","P","P","P","P","P","P","P","Se","Se","Se","Se","Se","Se","Se","Se","Se","Se","Se","Se","Se","Se","Se","Se","Se","Se","Se","Se"],"assemblies":null,"structure_features":[],"_gnome_decomposition_energy_per_atom":-0.0132,"_gnome_material_id":"f88009011b","_gnome_formation_energy_per_atom":-0.6173}}],"meta":{"query":{"representation":"/structures?filter=chemical_formula_reduced=%22AgKP2Se5%22"},"api_version":"1.1.0","more_data_available":false,"schema":"https://schemas.optimade.org/openapi/v1.1.0/optimade.json","time_stamp":"2024-06-14T13:54:35Z","data_returned":1,"provider":{"name":"Gnome","description":"An unoffiical OPTIMADE API for the Gnome dataset from Google Deepmind (CC-BY NC). Full terms of use can be found on the project homepage.","prefix":"gnome","homepage":"https://github.com/google-deepmind/materials_discovery"},"data_available":384938,"implementation":{"name":"optimade-python-tools (modified for odbx.science)","version":"0.1","source_url":"https://github.com/ml-evs/odbx.science","maintainer":{"email":"web@odbx.science"},"issue_tracker":"https://github.com/ml-evs/odbx.science/issues"}},"included":[],"links":{"next":null}}
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