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TOAST: Template Oriented Atomic Simulation Toolkit
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Examples of SQS (special quasirandom structure) models for arbitrary binary bcc (body centered cubic) and hcp (hexagonal close packed) structures
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Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents
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Liquid electrolyte informatics using an exhaustive search with linear regression
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First-principles calculations of optical constants
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Calculated crystal structures of formamidinium–lead–chloride–dimethyl sulfoxide and related compounds
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Digital-CPDDB
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CPDDB
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Python suites for high-throughput calculations of the ab-initio quantum Monte Carlo methods
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Phono3py input data to calculate lattice thermal conductvities for wurtzite-CuBr
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Phono3py input data to calculate lattice thermal conductvities for rocksalt-CaS
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Phono3py input data to calculate lattice thermal conductvities for wurtzite-ZnS
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Phono3py input data to calculate lattice thermal conductvities for zincblende-AlN
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Phono3py input data to calculate lattice thermal conductvities for zincblende-CuCl
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Phono3py input data to calculate lattice thermal conductvities for zincblende-AgI
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Phono3py input data to calculate lattice thermal conductvities for rocksalt-LiBr
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Phono3py input data to calculate lattice thermal conductvities for wurtzite-CdS
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Phono3py input data to calculate lattice thermal conductvities for rocksalt-LiI
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Phono3py input data to calculate lattice thermal conductvities for rocksalt-PbS
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Phono3py input data to calculate lattice thermal conductvities for zincblende-AlAs
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