numpy array representing the force constant matrix
\nGenerate a symmeterized force constant matrix from an unsymmeterized matrix\n that has no unstable modes and also obeys the acoustic sum rule through an\n iterative procedure
\nforce (float) \u2013 maximum force constant
3x3x3 calculated Piezo tensor
\nGenerate a random piezoelectric tensor based on a structure and corresponding\n symmetry
\nstruct (pymatgen structure) \u2013 structure whose symmetry operations the piezo tensor must obey
pointops \u2013 list of point operations obeyed by a single atomic site
Alias for field number 1
\nHelper function for calling mcsqs with different arguments\n :param structure: Disordered pymatgen Structure object\n :type structure: Structure\n :param clusters: Dictionary of cluster interactions with entries in the form
\n\n\n"}, {"source1": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.core.lattice.html", "source2": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.core.lattice.html", "unified_diff": "@@ -590,15 +590,15 @@\nnumber of atoms: cutoff in angstroms
\n
if zip_results
\nFind all points within a sphere from the point taking into account\n periodic boundary conditions. This includes sites in other periodic\n"}, {"source1": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.core.structure.html", "source2": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.core.structure.html", "unified_diff": "@@ -826,15 +826,15 @@\n
Get neighbors for each atom in the unit cell, out to a distance r\n Returns a list of list of neighbors for each site in structure.\n@@ -1005,15 +1005,15 @@\n (site, distance, index, image).
\nReturns list of orderings for a disordered structure. If structure\n does not contain disorder, the default structure is returned.
\n"}, {"source1": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.electronic_structure.plotter.html", "source2": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.electronic_structure.plotter.html", "unified_diff": "@@ -1336,15 +1336,15 @@\n plot_ellipsoid(hessian,[0.0,0.0,0.0], struct.reciprocal_lattice,ax=ax)\nPlot the Fermi surface at specific energy value using Boltztrap 1 FERMI\n mode.
\nThe easiest way to use this plotter is:
\n\n\n
- \n
Run boltztrap in \u2018FERMI\u2019 mode using BoltztrapRunner,
- \n"}, {"source1": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.ext.cod.html", "source2": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.ext.cod.html", "unified_diff": "@@ -150,30 +150,30 @@\n
Load BoltztrapAnalyzer using your method of choice (e.g., from_files)
- \n class COD[source]\uf0c1
\n- \n \n
Bases:
\nobjectAn interface to the Crystallography Open Database.
\nBlank __init__. No args required.
\n\n
\n \n- \n-get_cod_ids(formula)[source]\uf0c1
\n+get_cod_ids(formula)[source]\uf0c1\nQueries the COD for all cod ids associated with a formula. Requires\n mysql executable to be in the path.
\n\n
\n- Parameters:
\n- \n
formula (str) \u2013 Formula.
\n- Returns:
\n- \n
List of cod ids.
\n\n
\n \n- \n-get_structure_by_formula(formula, **kwargs)[source]\uf0c1
\n+get_structure_by_formula(formula, **kwargs)[source]\uf0c1\nQueries the COD for structures by formula. Requires mysql executable to\n be in the path.
\n\n
\n- Parameters:
\n- \n
\n
\n- \n
cod_id (int) \u2013 COD id.
kwargs \u2013 All kwargs supported by\n"}, {"source1": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.io.lammps.inputs.html", "source2": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.io.lammps.inputs.html", "unified_diff": "@@ -165,15 +165,15 @@\n
\n
\n \n- \n-template_dir = '/build/1st/pymatgen-2023.2.22+dfsg1/.pybuild/cpython3_3.11_pymatgen/build/pymatgen/io/lammps/templates'[source]\uf0c1
\n+template_dir = '/build/2/pymatgen-2023.2.22+dfsg1/2nd/.pybuild/cpython3_3.11_pymatgen/build/pymatgen/io/lammps/templates'[source]\uf0c1\n\n
\n- \n write_inputs(output_dir, **kwargs)[source]\uf0c1
\n- \n
Writes all input files (input script, and data if needed).\n Other supporting files are not handled at this moment.
\n", "details": [{"source1": "html2text {}", "source2": "html2text {}", "unified_diff": "@@ -73,15 +73,15 @@\n * force_field (str) \u00e2\u0080\u0093 Combined force field related\n cmds. For example, \u00e2\u0080\u0098pair_style eamnpair_coeff * *\n Cu_u3.eam\u00e2\u0080\u0099.\n * temperature (float) \u00e2\u0080\u0093 Simulation temperature.\n * nsteps (int) \u00e2\u0080\u0093 No. of steps to run.\n * other_settings (dict) \u00e2\u0080\u0093 other settings to be filled\n into placeholders.\n- template_dir= '/build/1st/pymatgen-2023.2.22+dfsg1/.pybuild/\n+ template_dir= '/build/2/pymatgen-2023.2.22+dfsg1/2nd/.pybuild/\n cpython3_3.11_pymatgen/build/pymatgen/io/lammps/templates'[source]\u00ef\u0083\u0081\n write_inputs(output_dir, **kwargs)[source]\u00ef\u0083\u0081\n Writes all input files (input script, and data if needed). Other\n supporting files are not handled at this moment.\n Parameters:\n * output_dir (str) \u00e2\u0080\u0093 Directory to output the input\n files.\n"}]}, {"source1": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.io.phonopy.html", "source2": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.io.phonopy.html", "unified_diff": "@@ -158,15 +158,15 @@\n \n\n
\n \n- \n-get_displaced_structures(pmg_structure, atom_disp=0.01, supercell_matrix=None, yaml_fname=None, **kwargs)[source]\uf0c1
\n+get_displaced_structures(pmg_structure, atom_disp=0.01, supercell_matrix=None, yaml_fname=None, **kwargs)[source]\uf0c1\nGenerate a set of symmetrically inequivalent displaced structures for\n phonon calculations.
\n\n
\n- Parameters:
\n\n
- \n
pmg_structure (Structure) \u2013 A pymatgen structure object.
- \n@@ -320,15 +320,15 @@\n
atom_disp (float) \u2013 Atomic displacement. Default is 0.01 $\\AA$.
- \n
total_dos_path \u2013 path to the total_dos.dat file.
\n\n
\n \n- \n-get_phonon_band_structure_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, mesh_density: float = 100.0, **kwargs) PhononBandStructure[source]\uf0c1
\n+get_phonon_band_structure_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, mesh_density: float = 100.0, **kwargs) PhononBandStructure[source]\uf0c1\nGet a uniform phonon band structure from phonopy force constants.
\n\n
\n- Parameters:
\n\n
- \n
structure \u2013 A structure.
- \n@@ -342,15 +342,15 @@\n
supercell_matrix \u2013 The supercell matrix used to generate the force\n constants.
- \n
The uniform phonon band structure.
\n\n
\n \n- \n-get_phonon_band_structure_symm_line_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, line_density: float = 20.0, symprec: float = 0.01, **kwargs) PhononBandStructureSymmLine[source]\uf0c1
\n+get_phonon_band_structure_symm_line_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, line_density: float = 20.0, symprec: float = 0.01, **kwargs) PhononBandStructureSymmLine[source]\uf0c1\nGet a phonon band structure along a high symmetry path from phonopy force\n constants.
\n\n
\n- Parameters:
\n\n
- \n
structure \u2013 A structure.
supercell_matrix \u2013 The supercell matrix used to generate the force\n@@ -366,15 +366,15 @@\n
- \n
The line mode band structure.
\n\n
\n \n- \n-get_phonon_dos_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, mesh_density: float = 100.0, num_dos_steps: int = 200, **kwargs) CompletePhononDos[source]\uf0c1
\n+get_phonon_dos_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, mesh_density: float = 100.0, num_dos_steps: int = 200, **kwargs) CompletePhononDos[source]\uf0c1\nGet a projected phonon density of states from phonopy force constants.
\n\n
\n- Parameters:
\n\n
- \n
structure \u2013 A structure.
- \n@@ -389,26 +389,26 @@\n
supercell_matrix \u2013 The supercell matrix used to generate the force\n constants.
- \n
The density of states.
\n\n
\n \n- \n-get_phonopy_structure(pmg_structure: Structure) PhonopyAtoms[source]\uf0c1
\n+get_phonopy_structure(pmg_structure: Structure) PhonopyAtoms[source]\uf0c1\nConvert a pymatgen Structure object to a PhonopyAtoms object.
\n\n
\n- Parameters:
\n- \n
pmg_structure (pymatgen Structure) \u2013 A Pymatgen structure object.
\n\n
\n"}, {"source1": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.io.shengbte.html", "source2": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.io.shengbte.html", "unified_diff": "@@ -194,15 +194,15 @@\n- \n-get_pmg_structure(phonopy_structure: PhonopyAtoms) Structure[source]\uf0c1
\n+get_pmg_structure(phonopy_structure: PhonopyAtoms) Structure[source]\uf0c1\nConvert a PhonopyAtoms object to pymatgen Structure object.
\n\n
\n- Parameters:
\n- \n
phonopy_structure (PhonopyAtoms) \u2013 A phonopy structure object.
\n- \n \n \n \n
control_dict \u2013 A Python dictionary of ShengBTE input parameters.
\n\n
\n \n \n \n- \n-classmethod from_file(filepath: str)[source]\uf0c1
\n+classmethod from_file(filepath: str)[source]\uf0c1\nRead a CONTROL namelist file and output a \u2018Control\u2019 object
\n\n
\n- Parameters:
\n- \n
filepath \u2013 Path of the CONTROL file.
\n- Returns:
\n\u2018Control\u2019 object with parameters instantiated.
\n@@ -251,15 +251,15 @@\n \n \n \n"}, {"source1": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.io.zeopp.html", "source2": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.io.zeopp.html", "unified_diff": "@@ -228,15 +228,15 @@\n\n
\n \n- \n-get_free_sphere_params(structure, rad_dict=None, probe_rad=0.1)[source]\uf0c1
\n+get_free_sphere_params(structure, rad_dict=None, probe_rad=0.1)[source]\uf0c1\nAnalyze the void space in the input structure using voronoi decomposition\n Calls Zeo++ for Voronoi decomposition.
\n\n
\n- Parameters:
\n\n
- \n
structure \u2013 pymatgen.core.structure.Structure
rad_dict (optional) \u2013 Dictionary of radii of elements in structure.\n@@ -305,15 +305,15 @@\n
- \n
volume
\n\n
\n \n \n \n \n", "details": [{"source1": "html2text {}", "source2": "html2text {}", "unified_diff": "@@ -52,22 +52,22 @@\n classPymatgenTest(methodName='runTest')[source]\u00ef\u0083\u0081\n Bases: TestCase\n Extends unittest.TestCase with functions (taken from numpy.testing.utils)\n that support the comparison of arrays.\n Create an instance of the class that will use the named test method when\n executed. Raises a ValueError if the instance does not have a method with\n the specified name.\n- MODULE_DIR= PosixPath('/build/1st/pymatgen-2023.2.22+dfsg1/.pybuild/\n+ MODULE_DIR= PosixPath('/build/2/pymatgen-2023.2.22+dfsg1/2nd/.pybuild/\n cpython3_3.11_pymatgen/build/pymatgen/util')[source]\u00ef\u0083\u0081\n- STRUCTURES_DIR= PosixPath('/build/1st/pymatgen-\n- 2023.2.22+dfsg1/.pybuild/cpython3_3.11_pymatgen/build/pymatgen/util/\n- structures')[source]\u00ef\u0083\u0081\n- TEST_FILES_DIR= PosixPath('/build/1st/pymatgen-\n- 2023.2.22+dfsg1/.pybuild/cpython3_3.11_pymatgen/build/pymatgen/\n- util/../../test_files')[source]\u00ef\u0083\u0081\n+ STRUCTURES_DIR= PosixPath('/build/2/pymatgen-2023.2.22+dfsg1/\n+ 2nd/.pybuild/cpython3_3.11_pymatgen/build/pymatgen/util/structures')\n+ [source]\u00ef\u0083\u0081\n+ TEST_FILES_DIR= PosixPath('/build/2/pymatgen-2023.2.22+dfsg1/\n+ 2nd/.pybuild/cpython3_3.11_pymatgen/build/pymatgen/util/../../\n+ test_files')[source]\u00ef\u0083\u0081\n TEST_STRUCTURES= {'BaNiO3':\n- \n-get_voronoi_nodes(structure, rad_dict=None, probe_rad=0.1)[source]\uf0c1
\n+get_voronoi_nodes(structure, rad_dict=None, probe_rad=0.1)[source]\uf0c1\nAnalyze the void space in the input structure using voronoi decomposition\n Calls Zeo++ for Voronoi decomposition.
\n\n
\n \n- Parameters:
\n\n
- \n
structure \u2013 pymatgen.core.structure.Structure
rad_dict (optional) \u2013 Dictionary of radii of elements in structure.\n"}, {"source1": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.util.testing.html", "source2": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.util.testing.html", "unified_diff": "@@ -131,25 +131,25 @@\n
Extends unittest.TestCase with functions (taken from numpy.testing.utils)\n that support the comparison of arrays.
\nCreate an instance of the class that will use the named test\n method when executed. Raises a ValueError if the instance does\n not have a method with the specified name.
\n\n
\n \n- \n-MODULE_DIR = PosixPath('/build/1st/pymatgen-2023.2.22+dfsg1/.pybuild/cpython3_3.11_pymatgen/build/pymatgen/util')[source]\uf0c1
\n+MODULE_DIR = PosixPath('/build/2/pymatgen-2023.2.22+dfsg1/2nd/.pybuild/cpython3_3.11_pymatgen/build/pymatgen/util')[source]\uf0c1\n\n
\n \n- \n-STRUCTURES_DIR = PosixPath('/build/1st/pymatgen-2023.2.22+dfsg1/.pybuild/cpython3_3.11_pymatgen/build/pymatgen/util/structures')[source]\uf0c1
\n+STRUCTURES_DIR = PosixPath('/build/2/pymatgen-2023.2.22+dfsg1/2nd/.pybuild/cpython3_3.11_pymatgen/build/pymatgen/util/structures')[source]\uf0c1\n\n
\n \n- \n-TEST_FILES_DIR = PosixPath('/build/1st/pymatgen-2023.2.22+dfsg1/.pybuild/cpython3_3.11_pymatgen/build/pymatgen/util/../../test_files')[source]\uf0c1
\n+TEST_FILES_DIR = PosixPath('/build/2/pymatgen-2023.2.22+dfsg1/2nd/.pybuild/cpython3_3.11_pymatgen/build/pymatgen/util/../../test_files')[source]\uf0c1\n\n
\n \n@@ -189,20 +189,20 @@\n- \n TEST_STRUCTURES = {'BaNiO3': <pymatgen.alchemy.materials.TransformedStructure object>, 'CsCl': Structure Summary Lattice abc : 4.209 4.209 4.209 angles : 90.0 90.0 90.0 volume : 74.56530132899998 A : 4.209 0.0 0.0 B : 0.0 4.209 0.0 C : 0.0 0.0 4.209 pbc : True True True PeriodicSite: Cs (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: Cl (2.1045, 2.1045, 2.1045) [0.5000, 0.5000, 0.5000], 'Graphite': Structure Summary Lattice abc : 2.4700000000000006 2.47 6.8 angles : 90.00000000000001 90.0 120.00000000000001 volume : 35.928033824449685 A : -1.2350000000000005 -2.139082747347564 -3.024877593893963e-16 B : -1.2349999999999997 2.139082747347564 1.5124387969469814e-16 C : 0.0 0.0 -6.8 pbc : True True True PeriodicSite: C0+ (-1.2350, -0.7132, -5.1000) [0.6667, 0.3333, 0.7500] PeriodicSite: C0+ (-1.2350, 0.7132, -1.7000) [0.3333, 0.6667, 0.2500] PeriodicSite: C0+ (0.0000, 0.0000, -5.1000) [0.0000, 0.0000, 0.7500] PeriodicSite: C0+ (0.0000, 0.0000, -1.7000) [0.0000, 0.0000, 0.2500], 'He_BCC': Structure Summary Lattice abc : 2.737172073807164 2.7371720737557492 2.73717207 angles : 109.47122060669534 109.47122060631484 109.47122066304706 volume : 15.786447515629305 A : 2.58063058 0.0 -0.91239069 B : -1.29031529 2.23489164 -0.91239069 C : 0.0 0.0 2.73717207 pbc : True True True PeriodicSite: He (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000], 'K2O2': Structure Summary Lattice abc : 4.862375062662279 4.862375062662278 6.361 angles : 90.00000000000001 90.0 91.89149308502677 volume : 150.30921504900002 A : 3.3810000000000002 -3.4945000000000004 0.0 B : 3.381 3.4944999999999995 4.2795282396204257e-16 C : 0.0 0.0 -6.361 pbc : True True True PeriodicSite: K+ (1.6905, -1.0861, -1.5902) [0.4054, 0.0946, 0.2500] PeriodicSite: K+ (1.6905, 1.0861, -4.7707) [0.0946, 0.4054, 0.7500] PeriodicSite: K+ (5.0715, 1.0861, -4.7707) [0.5946, 0.9054, 0.7500] PeriodicSite: K+ (5.0715, -1.0861, -1.5902) [0.9054, 0.5946, 0.2500] PeriodicSite: O- (3.3810, -0.6262, -3.6417) [0.5896, 0.4104, 0.5725] PeriodicSite: O- (3.3810, 0.6262, -2.7193) [0.4104, 0.5896, 0.4275] PeriodicSite: O- (3.3810, -2.8683, -0.4612) [0.9104, 0.0896, 0.0725] PeriodicSite: O- (3.3810, 2.8683, -5.8998) [0.0896, 0.9104, 0.9275], 'La2CoO4F': Structure Summary Lattice abc : 6.847249 6.847249 5.748369 angles : 90.0 90.0 132.754623 volume : 197.89340779864318 A : 6.847249 0.0 4.192730785407457e-16 B : -4.648323410186749 5.027714027499061 4.192730785407457e-16 C : 0.0 0.0 5.748369 pbc : True True True PeriodicSite: La3+ (-3.0614, 4.3336, 2.7708) [0.1380, 0.8620, 0.4820] PeriodicSite: La3+ (5.2603, 0.6941, 2.9775) [0.8620, 0.1380, 0.5180] PeriodicSite: La3+ (-0.4875, 3.2079, 5.6450) [0.3620, 0.6380, 0.9820] PeriodicSite: La3+ (2.6864, 1.8198, 0.1033) [0.6380, 0.3620, 0.0180] PeriodicSite: Co3+ (1.0995, 2.5139, 2.8742) [0.5000, 0.5000, 0.5000] PeriodicSite: Co3+ (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: O2- (-0.9933, 3.4292, 3.2966) [0.3180, 0.6821, 0.5735] PeriodicSite: O2- (3.1922, 1.5986, 2.4518) [0.6821, 0.3180, 0.4265] PeriodicSite: O2- (-2.5555, 4.1124, 0.4224) [0.1820, 0.8179, 0.0735] PeriodicSite: O2- (4.7545, 0.9153, 5.3260) [0.8179, 0.1820, 0.9265] PeriodicSite: O2- (1.4256, 3.8686, 1.4371) [0.7305, 0.7695, 0.2500] PeriodicSite: O2- (1.8728, 3.6730, 4.3113) [0.7695, 0.7305, 0.7500] PeriodicSite: O2- (0.3261, 1.3547, 1.4371) [0.2305, 0.2695, 0.2500] PeriodicSite: O2- (0.7734, 1.1591, 4.3113) [0.2695, 0.2305, 0.7500] PeriodicSite: F- (-2.3242, 2.5139, 4.3113) [0.0000, 0.5000, 0.7500] PeriodicSite: F2- (3.4236, 0.0000, 1.4371) [0.5000, 0.0000, 0.2500], 'Li10GeP2S12': Structure Summary Lattice abc : 8.69407 8.69407 12.5994 angles : 90.0 90.0 90.00000000000001 volume : 952.3489977658411 A : -8.69407 0.0 -5.323582498531514e-16 B : 5.323582498531514e-16 -8.69407 -5.323582498531514e-16 C : 0.0 0.0 -12.5994 pbc : True True True PeriodicSite: Li:0.691 (-6.4658, -6.3310, -10.2912) [0.7437, 0.7282, 0.8168] PeriodicSite: Li:0.691 (-2.2283, -2.3630, -10.2912) [0.2563, 0.2718, 0.8168] PeriodicSite: Li:0.691 (-6.7101, -2.1187, -3.9915) [0.7718, 0.2437, 0.3168] PeriodicSite: Li:0.691 (-1.9840, -6.5753, -3.9915) [0.2282, 0.7563, 0.3168] PeriodicSite: Li:0.691 (-6.5753, -1.9840, -8.6079) [0.7563, 0.2282, 0.6832] PeriodicSite: Li:0.691 (-2.1187, -6.7101, -8.6079) [0.2437, 0.7718, 0.6832] PeriodicSite: Li:0.691 (-6.3310, -6.4658, -2.3082) [0.7282, 0.7437, 0.1832] PeriodicSite: Li:0.691 (-2.3630, -2.2283, -2.3082) [0.2718, 0.2563, 0.1832] PeriodicSite: Li:0.691 (-6.5753, -6.7101, -8.6079) [0.7563, 0.7718, 0.6832] PeriodicSite: Li:0.691 (-2.1187, -1.9840, -8.6079) [0.2437, 0.2282, 0.6832] PeriodicSite: Li:0.691 (-6.3310, -2.2283, -2.3082) [0.7282, 0.2563, 0.1832] PeriodicSite: Li:0.691 (-2.3630, -6.4658, -2.3082) [0.2718, 0.7437, 0.1832] PeriodicSite: Li:0.691 (-6.4658, -2.3630, -10.2912) [0.7437, 0.2718, 0.8168] PeriodicSite: Li:0.691 (-2.2283, -6.3310, -10.2912) [0.2563, 0.7282, 0.8168] PeriodicSite: Li:0.691 (-6.7101, -6.5753, -3.9915) [0.7718, 0.7563, 0.3168] PeriodicSite: Li:0.691 (-1.9840, -2.1187, -3.9915) [0.2282, 0.2437, 0.3168] PeriodicSite: Li (0.0000, -4.3470, -0.6980) [0.0000, 0.5000, 0.0554] PeriodicSite: Li (0.0000, -4.3470, -6.9977) [0.0000, 0.5000, 0.5554] PeriodicSite: Li (-4.3470, 0.0000, -5.6017) [0.5000, 0.0000, 0.4446] PeriodicSite: Li (-4.3470, 0.0000, -11.9014) [0.5000, 0.0000, 0.9446] PeriodicSite: Li:0.643 (-6.5527, -6.5527, -0.0000) [0.7537, 0.7537, 0.0000] PeriodicSite: Li:0.643 (-2.1413, -2.1413, -0.0000) [0.2463, 0.2463, 0.0000] PeriodicSite: Li:0.643 (-6.4884, -2.2057, -6.2997) [0.7463, 0.2537, 0.5000] PeriodicSite: Li:0.643 (-2.2057, -6.4884, -6.2997) [0.2537, 0.7463, 0.5000] PeriodicSite: Li:0.643 (-6.4884, -6.4884, -6.2997) [0.7463, 0.7463, 0.5000] PeriodicSite: Li:0.643 (-2.2057, -2.2057, -6.2997) [0.2537, 0.2537, 0.5000] PeriodicSite: Li:0.643 (-6.5527, -2.1413, -0.0000) [0.7537, 0.2463, 0.0000] PeriodicSite: Li:0.643 (-2.1413, -6.5527, -0.0000) [0.2463, 0.7537, 0.0000] PeriodicSite: Ge:0.515, P:0.485 (0.0000, -4.3470, -3.8970) [0.0000, 0.5000, 0.3093] PeriodicSite: Ge:0.515, P:0.485 (0.0000, -4.3470, -10.1967) [0.0000, 0.5000, 0.8093] PeriodicSite: Ge:0.515, P:0.485 (-4.3470, 0.0000, -2.4027) [0.5000, 0.0000, 0.1907] PeriodicSite: Ge:0.515, P:0.485 (-4.3470, 0.0000, -8.7024) [0.5000, 0.0000, 0.6907] PeriodicSite: P (0.0000, 0.0000, -6.2997) [0.0000, 0.0000, 0.5000] PeriodicSite: P (-4.3470, -4.3470, -0.0000) [0.5000, 0.5000, 0.0000] PeriodicSite: S (-8.6941, -7.0918, -7.4299) [1.0000, 0.8157, 0.5897] PeriodicSite: S (0.0000, -1.6023, -7.4299) [0.0000, 0.1843, 0.5897] PeriodicSite: S (-5.9494, -4.3470, -1.1302) [0.6843, 0.5000, 0.0897] PeriodicSite: S (-2.7447, -4.3470, -1.1302) [0.3157, 0.5000, 0.0897] PeriodicSite: S (-4.3470, -2.7447, -11.4692) [0.5000, 0.3157, 0.9103] PeriodicSite: S (-4.3470, -5.9494, -11.4692) [0.5000, 0.6843, 0.9103] PeriodicSite: S (-7.0918, 0.0000, -5.1695) [0.8157, 0.0000, 0.4103] PeriodicSite: S (-1.6023, 0.0000, -5.1695) [0.1843, 0.0000, 0.4103] PeriodicSite: S (-8.6941, -6.0937, -11.4025) [1.0000, 0.7009, 0.9050] PeriodicSite: S (0.0000, -2.6004, -11.4025) [0.0000, 0.2991, 0.9050] PeriodicSite: S (-6.9474, -4.3470, -5.1028) [0.7991, 0.5000, 0.4050] PeriodicSite: S (-1.7466, -4.3470, -5.1028) [0.2009, 0.5000, 0.4050] PeriodicSite: S (-4.3470, -1.7466, -7.4966) [0.5000, 0.2009, 0.5950] PeriodicSite: S (-4.3470, -6.9474, -7.4966) [0.5000, 0.7991, 0.5950] PeriodicSite: S (-6.0937, 0.0000, -1.1969) [0.7009, 0.0000, 0.0950] PeriodicSite: S (-2.6004, 0.0000, -1.1969) [0.2991, 0.0000, 0.0950] PeriodicSite: S (0.0000, -2.6169, -2.6282) [0.0000, 0.3010, 0.2086] PeriodicSite: S (-8.6941, -6.0772, -2.6282) [1.0000, 0.6990, 0.2086] PeriodicSite: S (-1.7301, -4.3470, -8.9279) [0.1990, 0.5000, 0.7086] PeriodicSite: S (-6.9640, -4.3470, -8.9279) [0.8010, 0.5000, 0.7086] PeriodicSite: S (-4.3470, -6.9640, -3.6715) [0.5000, 0.8010, 0.2914] PeriodicSite: S (-4.3470, -1.7301, -3.6715) [0.5000, 0.1990, 0.2914] PeriodicSite: S (-2.6169, 0.0000, -9.9712) [0.3010, 0.0000, 0.7914] PeriodicSite: S (-6.0772, 0.0000, -9.9712) [0.6990, 0.0000, 0.7914], 'Li2O': Structure Summary Lattice abc : 3.291071792359756 3.291071899625086 3.2910720568557887 angles : 60.12971043288485 60.12970952137675 60.12970313039097 volume : 25.279668381289056 A : 2.91738857 0.09789437 1.52000466 B : 0.96463406 2.75503561 1.52000466 C : 0.13320635 0.09789443 3.28691771 pbc : True True True PeriodicSite: O2- (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: Li+ (3.0121, 2.2136, 4.7463) [0.7502, 0.7502, 0.7502] PeriodicSite: Li+ (1.0031, 0.7372, 1.5806) [0.2498, 0.2498, 0.2498], 'Li2O2': Structure Summary Lattice abc : 3.1830000000000007 3.1830000000000003 7.7258 angles : 90.00000000000001 90.0 120.00000000000001 volume : 67.7871492344378 A : -1.5915000000000006 -2.756558860245869 -3.898050761686025e-16 B : -1.5914999999999992 2.756558860245869 1.9490253808430124e-16 C : 0.0 0.0 -7.7258 pbc : True True True PeriodicSite: Li+ (0.0000, 0.0000, -3.8629) [0.0000, 0.0000, 0.5000] PeriodicSite: Li+ (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: Li+ (-1.5915, -0.9190, -5.7943) [0.6667, 0.3333, 0.7500] PeriodicSite: Li+ (-1.5915, 0.9190, -1.9314) [0.3333, 0.6667, 0.2500] PeriodicSite: O- (-1.5915, -0.9190, -1.1566) [0.6667, 0.3333, 0.1497] PeriodicSite: O- (-1.5915, 0.9190, -6.5692) [0.3333, 0.6667, 0.8503] PeriodicSite: O- (-1.5915, 0.9190, -5.0195) [0.3333, 0.6667, 0.6497] PeriodicSite: O- (-1.5915, -0.9190, -2.7063) [0.6667, 0.3333, 0.3503], 'Li3V2(PO4)3': Structure Summary Lattice abc : 8.64068 8.67265 8.64068 angles : 61.21317 61.3442 61.21317 volume : 470.7978186322687 A : -2.470939478415996 -7.168424451387926 -4.143609518420984 B : -7.600861301025969 0.0 -4.17633397910965 C : 0.0 0.0 -8.64068 pbc : True True True PeriodicSite: Li0+ (-9.8221, -7.1201, -8.1771) [0.9933, 0.9693, 0.0015] PeriodicSite: Li0+ (-5.2652, -3.5733, -8.6603) [0.4985, 0.5307, 0.5067] PeriodicSite: Li0+ (-6.0857, -1.1171, -6.7518) [0.1558, 0.7500, 0.3442] PeriodicSite: Li0+ (-3.9986, -6.0875, -10.1861) [0.8492, 0.2500, 0.6508] PeriodicSite: Li0+ (-4.4741, -5.3421, -5.9052) [0.7452, 0.3464, 0.1586] PeriodicSite: Li0+ (-2.0112, -2.4471, -8.5778) [0.3414, 0.1536, 0.7548] PeriodicSite: V0+ (-8.6165, -6.1274, -14.5645) [0.8548, 0.8558, 0.8621] PeriodicSite: V0+ (-6.4732, -4.5730, -10.9092) [0.6379, 0.6442, 0.6452] PeriodicSite: V0+ (-3.5744, -2.5407, -5.9951) [0.3544, 0.3550, 0.3522] PeriodicSite: V0+ (-1.4669, -1.0591, -2.4754) [0.1478, 0.1450, 0.1456] PeriodicSite: P0+ (-7.8497, -1.7789, -9.7592) [0.2482, 0.9521, 0.5503] PeriodicSite: P0+ (-6.5114, -6.8080, -8.3997) [0.9497, 0.5479, 0.2518] PeriodicSite: P0+ (-6.8308, -3.2786, -5.3958) [0.4574, 0.7500, 0.0426] PeriodicSite: P0+ (-3.2537, -3.9267, -11.5417) [0.5478, 0.2500, 0.9522] PeriodicSite: P0+ (-3.5598, -0.2774, -8.5391) [0.0387, 0.4558, 0.7494] PeriodicSite: P0+ (-2.1909, -5.3806, -7.2809) [0.7506, 0.0442, 0.4613] PeriodicSite: O0+ (-8.3983, -5.1136, -10.9141) [0.7133, 0.8730, 0.4991] PeriodicSite: O0+ (-6.5103, -3.5115, -12.5689) [0.4899, 0.6973, 0.8827] PeriodicSite: O0+ (-7.4256, -0.5548, -10.6251) [0.0774, 0.9518, 0.7325] PeriodicSite: O0+ (-7.9453, -1.4000, -8.2592) [0.1953, 0.9818, 0.3876] PeriodicSite: O0+ (-6.7928, -2.9117, -9.8164) [0.4062, 0.7617, 0.5732] PeriodicSite: O0+ (-5.7536, -6.2988, -11.6913) [0.8787, 0.4713, 0.7039] PeriodicSite: O0+ (-7.9023, -6.6440, -7.7347) [0.9268, 0.7384, 0.0938] PeriodicSite: O0+ (-6.0633, -5.5016, -9.1213) [0.7675, 0.5482, 0.4226] PeriodicSite: O0+ (-7.6267, -4.4251, -5.9980) [0.6173, 0.8027, 0.0101] PeriodicSite: O0+ (-7.5702, -1.8930, -5.4665) [0.2641, 0.9101, 0.0661] PeriodicSite: O0+ (-4.4855, -4.0749, -10.6051) [0.5685, 0.4053, 0.7588] PeriodicSite: O0+ (-4.7679, -0.0067, -9.4196) [0.0009, 0.6270, 0.7867] PeriodicSite: O0+ (-5.3896, -7.0627, -7.3776) [0.9852, 0.3888, 0.1934] PeriodicSite: O0+ (-5.5557, -3.1102, -6.2999) [0.4339, 0.5899, 0.2359] PeriodicSite: O0+ (-2.5509, -5.3129, -11.5157) [0.7412, 0.0947, 0.9316] PeriodicSite: O0+ (-2.3963, -2.7970, -10.9316) [0.3902, 0.1884, 0.9869] PeriodicSite: O0+ (-3.8311, -1.6586, -7.8407) [0.2314, 0.4288, 0.5892] PeriodicSite: O0+ (-2.2016, -0.4825, -9.2908) [0.0673, 0.2678, 0.9135] PeriodicSite: O0+ (-3.2143, -4.2040, -7.1387) [0.5865, 0.2322, 0.4327] PeriodicSite: O0+ (-4.2162, -0.8054, -5.2624) [0.1124, 0.5182, 0.3047] PeriodicSite: O0+ (-2.1852, -5.7069, -8.7871) [0.7961, 0.0287, 0.6213] PeriodicSite: O0+ (-2.7916, -6.5290, -6.3923) [0.9108, 0.0712, 0.2686] PeriodicSite: O0+ (-3.6360, -3.6778, -4.3760) [0.5131, 0.3116, 0.1098] PeriodicSite: O0+ (-1.6028, -2.1976, -6.1825) [0.3066, 0.1112, 0.5148], 'LiFePO4': Structure Summary Lattice abc : 4.7448 6.0657700000000006 10.41037 angles : 90.50178999999999 90.00019000000002 90.00362 volume : 299.60796771125047 A : 0.0 0.0 -4.7448 B : -0.053122654367700306 -6.065537365280947 0.00038324092231544317 C : 10.41036999994276 0.0 3.452209424235223e-05 pbc : True True True PeriodicSite: Li (10.3571, -6.0655, 0.0004) [0.0000, 1.0000, 1.0000] PeriodicSite: Li (-0.0265, -3.0328, -4.7446) [1.0000, 0.5000, 0.0000] PeriodicSite: Li (5.1521, -6.0655, -2.3720) [0.5000, 1.0000, 0.5000] PeriodicSite: Li (5.1786, -3.0328, -2.3723) [0.5000, 0.5000, 0.5000] PeriodicSite: Fe (2.2647, -1.5372, -2.4912) [0.5251, 0.2534, 0.2188] PeriodicSite: Fe (2.8873, -4.5282, -0.1187) [0.0251, 0.7465, 0.2812] PeriodicSite: Fe (7.4699, -1.5374, -4.6259) [0.9750, 0.2535, 0.7188] PeriodicSite: Fe (8.0925, -4.5281, -2.2531) [0.4749, 0.7465, 0.7812] PeriodicSite: P (0.9432, -4.5594, -2.7614) [0.5821, 0.7517, 0.0944] PeriodicSite: P (4.2088, -1.5061, -0.3893) [0.0821, 0.2483, 0.4056] PeriodicSite: P (6.1483, -4.5597, -4.3551) [0.9179, 0.7517, 0.5944] PeriodicSite: P (9.4141, -1.5060, -1.9829) [0.4179, 0.2483, 0.9056] PeriodicSite: O (0.4361, -1.5232, -1.3833) [0.2916, 0.2511, 0.0432] PeriodicSite: O (0.9618, -4.5518, -1.2263) [0.2585, 0.7504, 0.0962] PeriodicSite: O (1.6753, -5.7983, -3.3849) [0.7135, 0.9559, 0.1658] PeriodicSite: O (1.6950, -3.3276, -3.3983) [0.7163, 0.5486, 0.1656] PeriodicSite: O (3.4570, -2.7380, -1.0261) [0.2163, 0.4514, 0.3344] PeriodicSite: O (3.4767, -0.2672, -1.0127) [0.2135, 0.0441, 0.3342] PeriodicSite: O (4.1902, -1.5137, -3.5989) [0.7585, 0.2495, 0.4038] PeriodicSite: O (4.7159, -4.5425, -3.7555) [0.7916, 0.7489, 0.4568] PeriodicSite: O (5.6412, -1.5231, -0.9889) [0.2084, 0.2511, 0.5432] PeriodicSite: O (6.1670, -4.5519, -1.1455) [0.2415, 0.7505, 0.5962] PeriodicSite: O (6.8801, -5.7988, -3.7318) [0.7866, 0.9560, 0.6658] PeriodicSite: O (6.9004, -3.3280, -3.7181) [0.7837, 0.5487, 0.6656] PeriodicSite: O (8.6620, -2.7376, -1.3457) [0.2837, 0.4513, 0.8344] PeriodicSite: O (8.6823, -0.2668, -1.3597) [0.2866, 0.0440, 0.8342] PeriodicSite: O (9.3954, -1.5138, -3.5181) [0.7415, 0.2496, 0.9038] PeriodicSite: O (9.9213, -4.5424, -3.3610) [0.7084, 0.7489, 0.9568], 'NaFePO4': Structure Summary Lattice abc : 4.9955 6.28746 10.440590000000002 angles : 90.00000000000001 89.97269 90.0 volume : 327.9285211911844 A : 0.0 0.0 -4.9955 B : 3.849958881883509e-16 -6.28746 -3.849958881883509e-16 C : -10.440588813976833 0.0 -0.004976500966151329 pbc : True True True PeriodicSite: Na (-10.4402, -6.2870, -5.0004) [1.0000, 0.9999, 1.0000] PeriodicSite: Na (-10.4402, -3.1442, -5.0004) [1.0000, 0.5001, 1.0000] PeriodicSite: Na (-5.2197, -6.2870, -2.5005) [0.5001, 0.9999, 0.4999] PeriodicSite: Na (-5.2197, -3.1442, -2.5005) [0.5001, 0.5001, 0.4999] PeriodicSite: Fe (-8.2056, -1.5719, -2.6193) [0.5235, 0.2500, 0.7859] PeriodicSite: Fe (-7.4584, -4.7156, -0.1238) [0.0241, 0.7500, 0.7144] PeriodicSite: Fe (-2.9844, -1.5719, -4.8792) [0.9764, 0.2500, 0.2859] PeriodicSite: Fe (-2.2367, -4.7156, -2.3805) [0.4763, 0.7500, 0.2142] PeriodicSite: P (-9.3366, -4.7156, -2.8377) [0.5672, 0.7500, 0.8943] PeriodicSite: P (-6.3250, -1.5719, -0.3370) [0.0669, 0.2500, 0.6058] PeriodicSite: P (-4.1164, -4.7156, -4.6625) [0.9329, 0.7500, 0.3943] PeriodicSite: P (-1.1040, -1.5719, -2.1641) [0.4331, 0.2500, 0.1057] PeriodicSite: O (-10.0753, -1.5719, -1.6636) [0.3321, 0.2500, 0.9650] PeriodicSite: O (-9.2800, -4.7156, -1.2986) [0.2591, 0.7500, 0.8888] PeriodicSite: O (-8.6132, -5.9528, -3.4881) [0.6974, 0.9468, 0.8250] PeriodicSite: O (-8.6132, -3.4783, -3.4881) [0.6974, 0.5532, 0.8250] PeriodicSite: O (-7.0467, -2.8104, -0.9879) [0.1971, 0.4470, 0.6749] PeriodicSite: O (-7.0467, -0.3333, -0.9879) [0.1971, 0.0530, 0.6749] PeriodicSite: O (-6.3830, -1.5719, -3.7937) [0.7588, 0.2500, 0.6114] PeriodicSite: O (-5.5841, -4.7156, -4.1557) [0.8314, 0.7500, 0.5348] PeriodicSite: O (-4.8549, -1.5719, -0.8420) [0.1681, 0.2500, 0.4650] PeriodicSite: O (-4.0586, -4.7156, -1.2059) [0.2410, 0.7500, 0.3887] PeriodicSite: O (-3.3933, -5.9537, -4.0111) [0.8026, 0.9469, 0.3250] PeriodicSite: O (-3.3933, -3.4775, -4.0111) [0.8026, 0.5531, 0.3250] PeriodicSite: O (-1.8263, -2.8099, -1.5129) [0.3027, 0.4469, 0.1749] PeriodicSite: O (-1.8263, -0.3338, -1.5129) [0.3027, 0.0531, 0.1749] PeriodicSite: O (-1.1622, -1.5719, -3.7030) [0.7412, 0.2500, 0.1113] PeriodicSite: O (-0.3650, -4.7156, -3.3387) [0.6683, 0.7500, 0.0350], 'Pb2TiZrO6': Structure Summary Lattice abc : 4.505383 5.67298 5.67298 angles : 90.0 90.0 90.0 volume : 144.99539884709878 A : 0.0 0.0 4.505383 B : 5.67298 0.0 0.0 C : 0.0 5.67298 0.0 pbc : True True True PeriodicSite: Zr (2.8365, 0.0000, 2.4376) [0.5410, 0.5000, -0.0000] PeriodicSite: Ti (0.0000, 2.8365, 2.4188) [0.5369, -0.0000, 0.5000] PeriodicSite: Pb (0.0000, 0.0000, 4.4114) [0.9791, -0.0000, -0.0000] PeriodicSite: Pb (2.8365, 2.8365, 4.4114) [0.9791, 0.5000, 0.5000] PeriodicSite: O (1.3704, 1.4661, 2.8748) [0.6381, 0.2416, 0.2584] PeriodicSite: O (1.3704, 4.2069, 2.8748) [0.6381, 0.2416, 0.7416] PeriodicSite: O (4.3026, 1.4661, 2.8748) [0.6381, 0.7584, 0.2584] PeriodicSite: O (4.3026, 4.2069, 2.8748) [0.6381, 0.7584, 0.7416] PeriodicSite: O (0.0000, 2.8365, 0.6698) [0.1487, -0.0000, 0.5000] PeriodicSite: O (2.8365, 0.0000, 0.4587) [0.1018, 0.5000, -0.0000], 'Si': Structure Summary Lattice abc : 3.8401979337 3.840198994344244 3.8401979337177736 angles : 119.99999086398421 90.0 60.00000913732221 volume : 40.04479464425159 A : 3.8401979337 0.0 0.0 B : 1.9200989668 3.3257101909 0.0 C : 0.0 -2.2171384943 3.1355090603 pbc : True True True PeriodicSite: Si (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: Si (3.8402, 0.0000, 2.3516) [0.7500, 0.5000, 0.7500], 'SiO2': Structure Summary Lattice abc : 5.0277818 5.0277817873408415 5.51891759 angles : 90.0 90.0 120.00000005747829 volume : 120.81959693044213 A : 5.0277818 6e-08 -0.0 B : -2.51389095 4.35418672 0.0 C : -0.0 0.0 5.51891759 pbc : True True True PeriodicSite: Si (1.3140, 2.2760, 5.5189) [0.5227, 0.5227, 1.0000] PeriodicSite: Si (2.3997, -0.0000, 3.6792) [0.4773, -0.0000, 0.6667] PeriodicSite: Si (3.8279, 2.0782, 1.8396) [1.0000, 0.4773, 0.3333] PeriodicSite: O (0.8313, 3.6543, 4.8051) [0.5850, 0.8393, 0.8707] PeriodicSite: O (-1.0664, 3.2469, 2.9655) [0.1607, 0.7457, 0.5373] PeriodicSite: O (0.2352, 1.8071, 1.1259) [0.2543, 0.4150, 0.2040] PeriodicSite: O (2.7491, 2.5470, 0.7137) [0.8393, 0.5850, 0.1293] PeriodicSite: O (3.3452, 0.6999, 2.5533) [0.7457, 0.1607, 0.4626] PeriodicSite: O (1.4474, 1.1073, 4.3929) [0.4150, 0.2543, 0.7960], 'Si_SiO2_Interface': Structure Summary Lattice abc : 10.160210588671637 10.160210588671637 29.156770002399192 angles : 90.0 90.0 59.99999999999999 volume : 2606.6064276838156 A : 10.160210588671637 0.0 6.221334688039882e-16 B : 5.080105294335819 8.799000477589283 6.221334688039882e-16 C : 0.0 0.0 29.156770002399192 pbc : True True True PeriodicSite: Si (10.3416, 3.8758, 9.3499) [0.7976, 0.4405, 0.3207] PeriodicSite: Si (13.9703, 5.1328, 9.3499) [1.0833, 0.5833, 0.3207] PeriodicSite: Si (7.4387, 6.3898, 9.3499) [0.3690, 0.7262, 0.3207] PeriodicSite: Si (11.0674, 7.6468, 9.3499) [0.6548, 0.8690, 0.3207] PeriodicSite: Si (9.6159, 0.1048, 9.3499) [0.9405, 0.0119, 0.3207] PeriodicSite: Si (3.0843, 1.3618, 9.3499) [0.2262, 0.1548, 0.3207] PeriodicSite: Si (6.7130, 2.6188, 9.3499) [0.5119, 0.2976, 0.3207] PeriodicSite: Si (10.3416, 3.8758, 11.7016) [0.7976, 0.4405, 0.4013] PeriodicSite: Si (13.9703, 5.1328, 11.7016) [1.0833, 0.5833, 0.4013] PeriodicSite: Si (7.4387, 6.3898, 11.7016) [0.3690, 0.7262, 0.4013] PeriodicSite: Si (11.0674, 7.6468, 11.7016) [0.6548, 0.8690, 0.4013] PeriodicSite: Si (9.6159, 0.1048, 11.7016) [0.9405, 0.0119, 0.4013] PeriodicSite: Si (3.0843, 1.3618, 11.7016) [0.2262, 0.1548, 0.4013] PeriodicSite: Si (6.7130, 2.6188, 11.7016) [0.5119, 0.2976, 0.4013] PeriodicSite: Si (3.8678, 2.0998, 13.7016) [0.2614, 0.2386, 0.4699] PeriodicSite: Si (6.4078, 6.4993, 13.7016) [0.2614, 0.7386, 0.4699] PeriodicSite: Si (8.9479, 2.0998, 13.7016) [0.7614, 0.2386, 0.4699] PeriodicSite: Si (11.4879, 6.4993, 13.7016) [0.7614, 0.7386, 0.4699] PeriodicSite: Si (4.9647, 4.3995, 15.5412) [0.2386, 0.5000, 0.5330] PeriodicSite: Si (2.4247, 0.0000, 15.5412) [0.2386, 0.0000, 0.5330] PeriodicSite: Si (10.0448, 4.3995, 15.5412) [0.7386, 0.5000, 0.5330] PeriodicSite: Si (7.5048, 0.0000, 15.5412) [0.7386, 0.0000, 0.5330] PeriodicSite: Si (1.3277, 2.2997, 17.3808) [0.0000, 0.2614, 0.5961] PeriodicSite: Si (3.8678, 6.6992, 17.3808) [0.0000, 0.7614, 0.5961] PeriodicSite: Si (6.4078, 2.2997, 17.3808) [0.5000, 0.2614, 0.5961] PeriodicSite: Si (8.9479, 6.6992, 17.3808) [0.5000, 0.7614, 0.5961] PeriodicSite: O (3.3800, 0.7072, 14.4153) [0.2925, 0.0804, 0.4944] PeriodicSite: O (5.9200, 5.1067, 14.4153) [0.2925, 0.5804, 0.4944] PeriodicSite: O (8.4601, 0.7072, 14.4153) [0.7925, 0.0804, 0.4944] PeriodicSite: O (11.0001, 5.1067, 14.4153) [0.7925, 0.5804, 0.4944] PeriodicSite: O (1.4625, 1.1188, 16.2550) [0.0804, 0.1271, 0.5575] PeriodicSite: O (4.0026, 5.5183, 16.2550) [0.0804, 0.6271, 0.5575] PeriodicSite: O (6.5426, 1.1188, 16.2550) [0.5804, 0.1271, 0.5575] PeriodicSite: O (9.0827, 5.5183, 16.2550) [0.5804, 0.6271, 0.5575] PeriodicSite: O (2.7777, 2.5735, 18.0946) [0.1271, 0.2925, 0.6206] PeriodicSite: O (5.3177, 6.9730, 18.0946) [0.1271, 0.7925, 0.6206] PeriodicSite: O (7.8578, 2.5735, 18.0946) [0.6271, 0.2925, 0.6206] PeriodicSite: O (10.3978, 6.9730, 18.0946) [0.6271, 0.7925, 0.6206] PeriodicSite: O (5.3177, 1.8260, 18.5067) [0.4196, 0.2075, 0.6347] PeriodicSite: O (7.8578, 6.2255, 18.5067) [0.4196, 0.7075, 0.6347] PeriodicSite: O (10.3978, 1.8260, 18.5067) [0.9196, 0.2075, 0.6347] PeriodicSite: O (12.9379, 6.2255, 18.5067) [0.9196, 0.7075, 0.6347] PeriodicSite: O (5.9200, 3.6923, 16.6671) [0.3729, 0.4196, 0.5716] PeriodicSite: O (8.4601, 8.0918, 16.6671) [0.3729, 0.9196, 0.5716] PeriodicSite: O (11.0001, 3.6923, 16.6671) [0.8729, 0.4196, 0.5716] PeriodicSite: O (13.5402, 8.0918, 16.6671) [0.8729, 0.9196, 0.5716] PeriodicSite: O (4.0026, 3.2807, 14.8274) [0.2075, 0.3729, 0.5085] PeriodicSite: O (6.5426, 7.6802, 14.8274) [0.2075, 0.8729, 0.5085] PeriodicSite: O (9.0827, 3.2807, 14.8274) [0.7075, 0.3729, 0.5085] PeriodicSite: O (11.6227, 7.6802, 14.8274) [0.7075, 0.8729, 0.5085], 'Sn': Structure Summary Lattice abc : 6.65061477 6.65061477 6.65061477 angles : 90.0 90.0 90.0 volume : 294.16119253915326 A : 6.65061477 0.0 0.0 B : 0.0 6.65061477 0.0 C : 0.0 0.0 6.65061477 pbc : True True True PeriodicSite: Sn (2.4940, 5.8193, 2.4940) [0.3750, 0.8750, 0.3750] PeriodicSite: Sn (0.8313, 0.8313, 0.8313) [0.1250, 0.1250, 0.1250] PeriodicSite: Sn (2.4940, 2.4940, 5.8193) [0.3750, 0.3750, 0.8750] PeriodicSite: Sn (0.8313, 4.1566, 4.1566) [0.1250, 0.6250, 0.6250] PeriodicSite: Sn (5.8193, 5.8193, 5.8193) [0.8750, 0.8750, 0.8750] PeriodicSite: Sn (4.1566, 0.8313, 4.1566) [0.6250, 0.1250, 0.6250] PeriodicSite: Sn (5.8193, 2.4940, 2.4940) [0.8750, 0.3750, 0.3750] PeriodicSite: Sn (4.1566, 4.1566, 0.8313) [0.6250, 0.6250, 0.1250], 'SrTiO3': Structure Summary Lattice abc : 3.905 3.905 3.905 angles : 90.0 90.0 90.00000000000001 volume : 59.54744262499999 A : 3.905 0.0 2.391122875335207e-16 B : -2.391122875335207e-16 3.905 2.391122875335207e-16 C : 0.0 0.0 3.905 pbc : True True True PeriodicSite: Sr2+ (1.9525, 1.9525, 1.9525) [0.5000, 0.5000, 0.5000] PeriodicSite: Ti4+ (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000] PeriodicSite: O2- (0.0000, 0.0000, 1.9525) [0.0000, 0.0000, 0.5000] PeriodicSite: O2- (-0.0000, 1.9525, 0.0000) [0.0000, 0.5000, 0.0000] PeriodicSite: O2- (1.9525, 0.0000, 0.0000) [0.5000, 0.0000, 0.0000], 'TiO2': <pymatgen.alchemy.materials.TransformedStructure object>, 'TlBiSe2': Structure Summary Lattice abc : 4.372201544153475 61.149528191254596 59.08304095958131 angles : 3.6737691014605547 58.80413768014368 59.97014152897428 volume : 825.8885392060803 A : 3.74140218 -0.00027862 2.26231209 B : -1.13595131 3.78041753 61.02198666 C : 0.036913 0.04093202 59.08301525 pbc : True True True PeriodicSite: Tl (2.5148, 3.6745, 63.4338) [0.9669, 0.9717, 0.0330] PeriodicSite: Tl (3.6037, 0.2035, 6.7146) [0.9793, 0.0537, 0.0207] PeriodicSite: Tl (3.5726, 0.5326, 10.9899) [0.9977, 0.1409, 0.0022] PeriodicSite: Tl (-0.2434, 0.8101, 13.0761) [0.0000, 0.2143, -0.0000] PeriodicSite: Tl (-0.2812, 1.1282, 76.5077) [0.0023, 0.2876, 0.9978] PeriodicSite: Tl (-0.3122, 1.4572, 80.7830) [0.0207, 0.3749, 0.9793] PeriodicSite: Tl (-0.3594, 1.7667, 85.0859) [0.0331, 0.4569, 0.9670] PeriodicSite: Bi (-0.4251, 2.0554, 89.4184) [0.0388, 0.5333, 0.9611] PeriodicSite: Bi (-0.5892, 2.2281, 93.9147) [0.0084, 0.5786, 0.9916] PeriodicSite: Bi (-0.6750, 2.4926, 98.2811) [0.0067, 0.6486, 0.9933] PeriodicSite: Bi (-0.8113, 2.7004, 43.5869) [0.0000, 0.7143, -0.0000] PeriodicSite: Bi (2.8309, 2.9491, 50.2379) [0.9934, 0.7801, 0.0066] PeriodicSite: Bi (2.7442, 3.2126, 54.6058) [0.9914, 0.8498, 0.0086] PeriodicSite: Bi (2.5805, 3.3856, 59.1013) [0.9611, 0.8952, 0.0389] PeriodicSite: Se (1.7377, 0.2085, 35.1484) [0.4743, 0.0495, 0.5256] PeriodicSite: Se (1.6987, 0.5271, 39.4370) [0.4897, 0.1339, 0.5104] PeriodicSite: Se (1.6462, 0.8311, 43.7478) [0.5002, 0.2145, 0.4998] PeriodicSite: Se (1.5935, 1.1347, 48.0594) [0.5106, 0.2949, 0.4893] PeriodicSite: Se (1.5531, 1.4514, 52.3505) [0.5255, 0.3788, 0.4747] PeriodicSite: Se (1.4871, 1.7413, 56.6824) [0.5312, 0.4556, 0.4685] PeriodicSite: Se (1.4204, 2.0277, 61.0185) [0.5364, 0.5314, 0.4634] PeriodicSite: Se (1.2436, 2.1850, 65.5372) [0.5013, 0.5726, 0.4986] PeriodicSite: Se (1.1826, 2.4786, 69.8633) [0.5087, 0.6503, 0.4913] PeriodicSite: Se (1.0777, 2.7207, 74.2599) [0.5000, 0.7143, 0.5000] PeriodicSite: Se (0.9728, 2.9625, 78.6564) [0.4913, 0.7782, 0.5088] PeriodicSite: Se (0.9121, 3.2562, 82.9823) [0.4987, 0.8560, 0.5014] PeriodicSite: Se (0.7353, 3.4138, 87.5010) [0.4636, 0.8973, 0.5365] PeriodicSite: Se (0.6680, 3.6996, 91.8379) [0.4687, 0.9729, 0.5316], 'VO2': <pymatgen.alchemy.materials.TransformedStructure object>}[source]\uf0c1
\n- \n static assertStrContentEqual(actual, desired, err_msg='', verbose=True)[source]\uf0c1
\nTests if two strings are equal, ignoring things like trailing spaces, etc.
\n\n
\n \n \n \n \n \n- \n-fn = PosixPath('/build/1st/pymatgen-2023.2.22+dfsg1/.pybuild/cpython3_3.11_pymatgen/build/pymatgen/util/structures/SiO2.json')[source]\uf0c1
\n+fn = PosixPath('/build/2/pymatgen-2023.2.22+dfsg1/2nd/.pybuild/cpython3_3.11_pymatgen/build/pymatgen/util/structures/La2CoO4F.json')[source]\uf0c1\n, 'CsCl':\n Structure Summary Lattice\u00a0\u00a0\u00a0\u00a0 abc : 4.209 4.209 4.209\u00a0 angles : 90.0\n 90.0 90.0\u00a0 volume : 74.56530132899998\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 A : 4.209 0.0 0.0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 B :\n 0.0 4.209 0.0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 C : 0.0 0.0 4.209\u00a0\u00a0\u00a0\u00a0 pbc : True True True\n PeriodicSite: Cs (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000]\n PeriodicSite: Cl (2.1045, 2.1045, 2.1045) [0.5000, 0.5000, 0.5000],\n@@ -485,16 +485,16 @@\n By default, the method tests whether obj is an instance of\n MSONable. This check can be deactivated by setting test_if_subclass\n to False.\n staticassertStrContentEqual(actual, desired, err_msg='', verbose=True)\n [source]\u00ef\u0083\u0081\n Tests if two strings are equal, ignoring things like trailing\n spaces, etc.\n- fn= PosixPath('/build/1st/pymatgen-2023.2.22+dfsg1/.pybuild/\n- cpython3_3.11_pymatgen/build/pymatgen/util/structures/SiO2.json')\n+ fn= PosixPath('/build/2/pymatgen-2023.2.22+dfsg1/2nd/.pybuild/\n+ cpython3_3.11_pymatgen/build/pymatgen/util/structures/La2CoO4F.json')\n [source]\u00ef\u0083\u0081\n classmethodget_mp_structure(mpid: str) → Structure[source]\u00ef\u0083\u0081\n Get a structure from MP.\n Parameters:\n mpid \u00e2\u0080\u0093 Materials Project id.\n Returns:\n Structure\n"}]}, {"source1": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.vis.structure_chemview.html", "source2": "./usr/share/doc/python-pymatgen-doc/html/pymatgen.vis.structure_chemview.html", "unified_diff": "@@ -119,15 +119,15 @@\n \n \n\n pymatgen.vis.structure_chemview module\uf0c1
\nVisualization for structures using chemview.
\n\n
- \n-quick_view(structure, bonds=True, conventional=False, transform=None, show_box=True, bond_tol=0.2, stick_radius=0.1)[source]\uf0c1
\n+quick_view(structure, bonds=True, conventional=False, transform=None, show_box=True, bond_tol=0.2, stick_radius=0.1)[source]\uf0c1\nA function to visualize pymatgen Structure objects in jupyter notebook using chemview package.
\n\n
- Parameters:
\n\n
- \n
structure \u2013 pymatgen Structure
- \n"}, {"source1": "./usr/share/doc/python-pymatgen-doc/html/searchindex.js", "source2": "./usr/share/doc/python-pymatgen-doc/html/searchindex.js", "unified_diff": null, "details": [{"source1": "js-beautify {}", "source2": "js-beautify {}", "unified_diff": "@@ -7270,15 +7270,15 @@\n \"slight\": [44, 62, 253],\n \"rai\": [44, 45, 56, 103, 104, 105, 145],\n \"scatter\": [44, 45, 46, 157, 162, 177, 198, 230],\n \"lorentz\": [44, 46],\n \"marc\": [44, 46, 255],\n \"graef\": [44, 46, 255],\n \"mchenri\": [44, 46],\n- \"2nd\": [44, 71, 80, 85, 90, 161, 164, 225, 231, 232, 253, 272],\n+ \"2nd\": [44, 71, 80, 85, 90, 161, 164, 206, 225, 231, 232, 253, 272, 275],\n \"ed\": [44, 85, 145],\n \"chapter13\": 44,\n \"cambridg\": [44, 85, 282],\n \"2003\": [44, 85, 141, 171],\n \"k_alpha\": [44, 46],\n \"waller\": [44, 45, 46],\n \"ndpattern\": 44,\n@@ -7301,15 +7301,15 @@\n \"interplanar_spac\": 45,\n \"bragg\": [45, 46],\n \"radian\": [45, 71, 144, 148, 264, 268],\n \"sake\": 45,\n \"whole\": [45, 141, 157, 200, 213, 229, 232],\n \"mott\": [45, 133],\n \"beth\": [45, 176],\n- \"1st\": [45, 71, 80, 90, 133, 145, 161, 164, 206, 232, 251, 253, 275],\n+ \"1st\": [45, 71, 80, 90, 133, 145, 161, 164, 232, 251, 253],\n \"approxim\": [45, 55, 62, 80, 85, 102, 150, 160, 176, 190, 192, 214, 222, 232, 262, 264],\n \"coord_left\": 45,\n \"coord_right\": 45,\n \"bunch\": 45,\n \"span\": [45, 157, 231],\n \"dp\": 45,\n \"datafram\": [45, 66, 74, 135, 148, 169, 177, 205, 207, 221, 239],\n"}]}]}]}]}]}
bonds \u2013 (bool) visualize bonds. Bonds are found by comparing distances\n to added covalent radii of pairs. Defaults to True.