Published June 6, 2024
| Version v1
Dataset
Open
Data for: The role of the exact Hartree-Fock exchange in the investigation of defects in crystalline systems.
Description
Input/Output files for CRYSTAL code of VH1 defects in diamond.
File names describe spin states: (d) - doublet, (q) - quadruplet; and XC functional. For PBE functional number states the % of Fock exact exchange.
Files
Files
(5.7 MB)
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md5:aa22881fed619b13c3169b9264a1f42c
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299.9 kB | Download |
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md5:3c4b47b3dca652bbe1c05a30ef0d6fef
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md5:a37d78a30f70cf6c6e2dbf49f19843ee
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299.9 kB | Download |
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md5:0f704ee7811727d2c8a65b761c636231
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174.9 kB | Download |
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md5:104ecf89d0cc038e7098fad17be656e3
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md5:d5e5917e7497a89815fb6d86d1110ece
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170.7 kB | Download |
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md5:de903c69a58e0675fe2ece2e9e0bf5a0
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165.1 kB | Download |
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md5:96c68ac1207df31f5a15f79650be9ca8
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md5:52d847b0da05e6de911c618fe259950e
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168.2 kB | Download |
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md5:f5e0cc1963db819caefd8dc0bc04d4b2
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169.0 kB | Download |
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md5:301c51702d78d03f50fd6a88250986bc
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165.9 kB | Download |
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md5:2064065a13af8a3ba5e26e02ad8db37b
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165.9 kB | Download |
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md5:9c3fd3cb41e10e28b3697cec562be31f
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165.9 kB | Download |
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md5:8c1e033cb02b65a40e86f676ab071610
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md5:6a83e2c619749863b8bd342d78c5fca4
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md5:afad7a2cec2530c047eadbfe99286161
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225.3 kB | Download |
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md5:63cf9e40b2c6620094b52c0fee959500
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md5:7b95c35689590d7200fb4c9d0e1bedbe
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md5:1714550b37fd49f6432ef77cea83050c
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md5:004a1e8af2d1140b9a8b263e0c064daa
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133.1 kB | Download |
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md5:57d09f69ee79ec2c8b092fbe649cf907
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141.8 kB | Download |
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md5:ea05f6807633ba9d39e11f30949c5a45
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130.0 kB | Download |
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md5:c3912f0591fc6a2bc59948758ec70e34
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224.4 kB | Download |
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md5:8e038ae5fe989bcef203df7cad08c29f
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126.9 kB | Download |
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md5:e62311134100290286dc6b032198e086
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126.9 kB | Download |
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md5:f339fcf9f89e017ac410260420b4f975
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136.2 kB | Download |
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md5:c20fca2a370c5db2edb201d1919fad95
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133.1 kB | Download |
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md5:e0877241d2663f5c69dba6395d9dc6dc
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133.1 kB | Download |
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md5:193ca7aedac384d22fd2aa931612fc03
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132.5 kB | Download |
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md5:3d25f43e9d8a8a799b195ba0fc5e4fed
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141.8 kB | Download |