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Commit b84e1f62 by re
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pymatgen

parent 36075d3f
Showing with 424 additions and 0 deletions
.idea/.gitignore 0 → 100644
# Default ignored files
/shelf/
/workspace.xml
# Editor-based HTTP Client requests
/httpRequests/
# Datasource local storage ignored files
/dataSources/
/dataSources.local.xml
.idea/Scientific-research.iml 0 → 100644
<?xml version="1.0" encoding="UTF-8"?>
<module type="PYTHON_MODULE" version="4">
<component name="NewModuleRootManager">
<content url="file://$MODULE_DIR$" />
<orderEntry type="jdk" jdkName="Python 3.8 (QA-master)" jdkType="Python SDK" />
<orderEntry type="sourceFolder" forTests="false" />
</component>
</module>
\ No newline at end of file
.idea/inspectionProfiles/Project_Default.xml 0 → 100644
<component name="InspectionProjectProfileManager">
<profile version="1.0">
<option name="myName" value="Project Default" />
<inspection_tool class="PyUnresolvedReferencesInspection" enabled="true" level="WARNING" enabled_by_default="true">
<option name="ignoredIdentifiers">
<list>
<option value="tensorflow.compat" />
</list>
</option>
</inspection_tool>
</profile>
</component>
\ No newline at end of file
.idea/inspectionProfiles/profiles_settings.xml 0 → 100644
<component name="InspectionProjectProfileManager">
<settings>
<option name="USE_PROJECT_PROFILE" value="false" />
<version value="1.0" />
</settings>
</component>
\ No newline at end of file
.idea/misc.xml 0 → 100644
<?xml version="1.0" encoding="UTF-8"?>
<project version="4">
<component name="ProjectRootManager" version="2" project-jdk-name="Python 3.8 (QA-master)" project-jdk-type="Python SDK" />
</project>
\ No newline at end of file
.idea/modules.xml 0 → 100644
<?xml version="1.0" encoding="UTF-8"?>
<project version="4">
<component name="ProjectModuleManager">
<modules>
<module fileurl="file://$PROJECT_DIR$/.idea/Scientific-research.iml" filepath="$PROJECT_DIR$/.idea/Scientific-research.iml" />
</modules>
</component>
</project>
\ No newline at end of file
.idea/vcs.xml 0 → 100644
<?xml version="1.0" encoding="UTF-8"?>
<project version="4">
<component name="VcsDirectoryMappings">
<mapping directory="$PROJECT_DIR$" vcs="Git" />
</component>
</project>
\ No newline at end of file
main.py 0 → 100644
# This is a sample Python script.
# Press Shift+F10 to execute it or replace it with your code.
# Press Double Shift to search everywhere for classes, files, tool windows, actions, and settings.
def print_hi(name):
# Use a breakpoint in the code line below to debug your script.
print(f'Hi, {name}') # Press Ctrl+F8 to toggle the breakpoint.
# Press the green button in the gutter to run the script.
if __name__ == '__main__':
print_hi('PyCharm')
# See PyCharm help at https://www.jetbrains.com/help/pycharm/
录播/3-数据处理/特征工程/pymatgen/CsCl.cif 0 → 100644
# generated using pymatgen
# generated using pymatgen
data_Cs3LiCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40000000
_cell_length_b 8.40000000
_cell_length_c 4.20000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3LiCl4
_chemical_formula_sum 'Cs3 Li1 Cl4'
_cell_volume 296.35200000
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.01000000 0.50000000 0.00000000 1
Cs Cs1 1 0.50000000 0.00000000 0.00000000 1
Cs Cs2 1 0.50000000 0.50000000 0.00000000 1
Cl Cl3 1 0.25000000 0.25000000 0.50000000 1
Cl Cl4 1 0.25000000 0.75000000 0.50000000 1
Cl Cl5 1 0.75000000 0.25000000 0.50000000 1
Cl Cl6 1 0.75000000 0.75000000 0.50000000 1
Li Li7 1 0.00000000 0.00000000 0.00000000 1
录播/3-数据处理/特征工程/pymatgen/VASP_inputs_01/CHG 0 → 100644
++ "b/\345\275\225\346\222\255/3-\346\225\260\346\215\256\345\244\204\347\220\206/\347\211\271\345\276\201\345\267\245\347\250\213/pymatgen/VASP_inputs_01/CHG"
录播/3-数据处理/特征工程/pymatgen/VASP_inputs_01/CHGCAR 0 → 100644
++ "b/\345\275\225\346\222\255/3-\346\225\260\346\215\256\345\244\204\347\220\206/\347\211\271\345\276\201\345\267\245\347\250\213/pymatgen/VASP_inputs_01/CHGCAR"
录播/3-数据处理/特征工程/pymatgen/VASP_inputs_01/CONTCAR 0 → 100644
++ "b/\345\275\225\346\222\255/3-\346\225\260\346\215\256\345\244\204\347\220\206/\347\211\271\345\276\201\345\267\245\347\250\213/pymatgen/VASP_inputs_01/CONTCAR"
录播/3-数据处理/特征工程/pymatgen/VASP_inputs_01/DOSCAR 0 → 100644
8 8 1 0
8 8 1 0
0.3704400E+02 0.8400000E-09 0.8400000E-09 0.4200000E-09 0.5000000E-15
1.000000000000000E-004
CAR
unknown system
录播/3-数据处理/特征工程/pymatgen/VASP_inputs_01/EIGENVAL 0 → 100644
8 8 99 2
8 8 99 2
0.3704400E+02 0.8400000E-09 0.8400000E-09 0.4200000E-09 0.5000000E-15
1.000000000000000E-004
CAR
unknown system
58 12 36
录播/3-数据处理/特征工程/pymatgen/VASP_inputs_01/IBZKPT 0 → 100644
Automatically generated mesh
Automatically generated mesh
12
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
0.50000000000000 0.00000000000000 0.00000000000000 1
0.00000000000000 0.50000000000000 0.00000000000000 1
0.50000000000000 0.50000000000000 0.00000000000000 1
0.00000000000000 0.00000000000000 0.20000000000000 2
0.50000000000000 0.00000000000000 0.20000000000000 2
0.00000000000000 0.50000000000000 0.20000000000000 2
0.50000000000000 0.50000000000000 0.20000000000000 2
0.00000000000000 0.00000000000000 0.40000000000000 2
0.50000000000000 0.00000000000000 0.40000000000000 2
0.00000000000000 0.50000000000000 0.40000000000000 2
0.50000000000000 0.50000000000000 0.40000000000000 2
Tetrahedra
60 0.00833333333333
2 5 7 8 12
2 5 6 8 12
2 5 6 10 12
2 5 7 11 12
2 5 9 11 12
2 5 9 10 12
2 5 6 7 10
2 6 7 8 10
2 7 8 10 12
2 5 7 9 10
2 7 9 10 11
2 7 10 11 12
2 10 11 11 12
2 9 10 11 11
2 9 9 10 11
2 10 11 12 12
2 10 10 11 12
2 9 10 10 11
2 9 9 10 12
2 9 9 11 12
2 9 11 11 12
2 9 10 10 12
2 9 10 12 12
2 9 11 12 12
2 8 9 11 12
2 8 9 10 12
2 6 8 9 10
2 7 8 9 11
2 5 7 8 9
2 5 6 8 9
2 6 9 10 11
2 6 10 11 12
2 6 8 11 12
2 5 6 9 11
2 5 6 7 11
2 6 7 8 11
2 3 6 7 8
2 3 5 6 7
2 1 3 5 6
2 3 4 6 8
2 2 3 4 6
2 1 2 3 6
2 1 5 6 8
2 1 5 7 8
2 1 3 7 8
2 1 2 6 8
2 1 2 4 8
2 1 3 4 8
2 4 5 7 8
2 4 5 6 8
2 2 4 5 6
2 3 4 5 7
2 1 3 4 5
2 1 2 4 5
2 2 5 6 7
2 2 6 7 8
2 2 4 7 8
2 1 2 5 7
2 1 2 3 7
2 2 3 4 7
录播/3-数据处理/特征工程/pymatgen/VASP_inputs_01/INCAR 0 → 100644
ALGO = Fast
ALGO = Fast
EDIFF = 0.0004
ENCUT = 520.0
IBRION = 2
ISIF = 3
ISMEAR = -5
ISPIN = 2
LASPH = True
LMAXMIX = 4
LORBIT = 11
LREAL = Auto
LWAVE = False
MAGMOM = 8*0.6
NELM = 100
NSW = 99
PREC = Accurate
SIGMA = 0.05
录播/3-数据处理/特征工程/pymatgen/VASP_inputs_01/KPOINTS 0 → 100644
pymatgen with grid density = 429 / number of atoms
pymatgen with grid density = 429 / number of atoms
0
Gamma
2 2 5
录播/3-数据处理/特征工程/pymatgen/VASP_inputs_01/OSZICAR 0 → 100644
N E dE d eps ncg rms rms(c)
N E dE d eps ncg rms rms(c)
录播/3-数据处理/特征工程/pymatgen/VASP_inputs_01/PCDAT 0 → 100644
1 8 1 0 0.3704400E+02 0.1000000E-03
1 8 1 0 0.3704400E+02 0.1000000E-03
CAR
unknown system
0 0 0
1 1
256 256 256
256
0.1000000E-09
0.3906250E-11
1
0.5000000E-15 0.8400000E-09 0.8400000E-09 0.4200000E-09
录播/3-数据处理/特征工程/pymatgen/VASP_inputs_01/POSCAR 0 → 100644
Cs3 Li1 Cl4
Cs3 Li1 Cl4
1.0
8.4000000000000004 0.0000000000000000 0.0000000000000005
0.0000000000000014 8.4000000000000004 0.0000000000000005
0.0000000000000000 0.0000000000000000 4.2000000000000002
Cs Li Cl
3 1 4
direct
0.0100000000000000 0.5000000000000000 0.0000000000000000 Cs
0.5000000000000000 0.0000000000000000 0.0000000000000000 Cs
0.5000000000000000 0.5000000000000000 0.0000000000000000 Cs
0.0000000000000000 0.0000000000000000 0.0000000000000000 Li
0.2500000000000000 0.2500000000000000 0.5000000000000000 Cl
0.2500000000000000 0.7500000000000000 0.5000000000000000 Cl
0.7500000000000000 0.2500000000000000 0.5000000000000000 Cl
0.7500000000000000 0.7500000000000000 0.5000000000000000 Cl
录播/3-数据处理/特征工程/pymatgen/VASP_inputs_01/POTCAR 0 → 100644
This source diff could not be displayed because it is too large. You can view the blob instead.
录播/3-数据处理/特征工程/pymatgen/VASP_inputs_01/REPORT 0 → 100644
++ "b/\345\275\225\346\222\255/3-\346\225\260\346\215\256\345\244\204\347\220\206/\347\211\271\345\276\201\345\267\245\347\250\213/pymatgen/VASP_inputs_01/REPORT"
录播/3-数据处理/特征工程/pymatgen/VASP_inputs_01/WAVECAR 0 → 100644
++ "b/\345\275\225\346\222\255/3-\346\225\260\346\215\256\345\244\204\347\220\206/\347\211\271\345\276\201\345\267\245\347\250\213/pymatgen/VASP_inputs_01/WAVECAR"
录播/3-数据处理/特征工程/pymatgen/VASP_inputs_01/XDATCAR 0 → 100644
++ "b/\345\275\225\346\222\255/3-\346\225\260\346\215\256\345\244\204\347\220\206/\347\211\271\345\276\201\345\267\245\347\250\213/pymatgen/VASP_inputs_01/XDATCAR"
录播/3-数据处理/特征工程/pymatgen/e01_O-DFT/CHG 0 → 100644
This source diff could not be displayed because it is too large. You can view the blob instead.
录播/3-数据处理/特征工程/pymatgen/e01_O-DFT/CHGCAR 0 → 100644
This source diff could not be displayed because it is too large. You can view the blob instead.
录播/3-数据处理/特征工程/pymatgen/e01_O-DFT/CONTCAR 0 → 100644
O atom in a box
O atom in a box
1.00000000000000
8.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 8.0000000000000000
O
1
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.00000000E+00 0.00000000E+00 0.00000000E+00
录播/3-数据处理/特征工程/pymatgen/e01_O-DFT/EIGENVAL 0 → 100644
1 1 1 1
1 1 1 1
0.5120000E+03 0.8000000E-09 0.8000000E-09 0.8000000E-09 0.5000000E-15
1.000000000000000E-004
CAR
O atom in a box
6 1 8
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
1 -23.831069 1.000000
2 -8.892131 0.666667
3 -8.892131 0.666667
4 -8.892131 0.666667
5 -0.471745 0.000000
6 1.860276 0.000000
7 1.860276 0.000000
8 1.860276 0.000000
录播/3-数据处理/特征工程/pymatgen/e01_O-DFT/IBZKPT 0 → 100644
Automatically generated mesh
Automatically generated mesh
1
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
录播/3-数据处理/特征工程/pymatgen/e01_O-DFT/INCAR 0 → 100644
SYSTEM = O atom in a box
SYSTEM = O atom in a box
ISMEAR = 0 ! Gaussian smearing
\ No newline at end of file
录播/3-数据处理/特征工程/pymatgen/e01_O-DFT/KPOINTS 0 → 100644
Gamma-point only
Gamma-point only
0
Monkhorst Pack
1 1 1
0 0 0
\ No newline at end of file
录播/3-数据处理/特征工程/pymatgen/e01_O-DFT/OSZICAR 0 → 100644
N E dE d eps ncg rms rms(c)
N E dE d eps ncg rms rms(c)
DAV: 1 -0.314608589201E+00 -0.31461E+00 -0.92305E-05 16 0.581E-02 0.117E-02
DAV: 2 -0.314604532345E+00 0.40569E-05 -0.11932E-05 16 0.217E-02
1 F= -.31460453E+00 E0= -.16034221E+00 d E =-.308525E+00
录播/3-数据处理/特征工程/pymatgen/e01_O-DFT/PCDAT 0 → 100644
1 1 1 0 0.5120000E+03 0.1000000E-03
1 1 1 0 0.5120000E+03 0.1000000E-03
CAR
O atom in a box
0 0 0
1 1
256 256 256
256
0.1000000E-09
0.3906250E-11
0
0.5000000E-15 0.8000000E-09 0.8000000E-09 0.8000000E-09
录播/3-数据处理/特征工程/pymatgen/e01_O-DFT/POSCAR 0 → 100644
O atom in a box
O atom in a box
1.0
8.0 0.0 0.0
0.0 8.0 0.0
0.0 0.0 8.0
1
cart
0 0 0
\ No newline at end of file
录播/3-数据处理/特征工程/pymatgen/e01_O-DFT/POTCAR 0 → 100644
This source diff could not be displayed because it is too large. You can view the blob instead.
录播/3-数据处理/特征工程/pymatgen/e01_O-DFT/REPORT 0 → 100644
++ "b/\345\275\225\346\222\255/3-\346\225\260\346\215\256\345\244\204\347\220\206/\347\211\271\345\276\201\345\267\245\347\250\213/pymatgen/e01_O-DFT/REPORT"
录播/3-数据处理/特征工程/pymatgen/e01_O-DFT/XDATCAR 0 → 100644
O atom in a box
O atom in a box
1
8.000000 0.000000 0.000000
0.000000 8.000000 0.000000
0.000000 0.000000 8.000000
O
1
Direct configuration= 1
0.00000000 0.00000000 0.00000000
录播/3-数据处理/特征工程/pymatgen/vasp/INCAR 0 → 100644
ALGO = Fast
ALGO = Fast
EDIFF = 0.0004
ENCUT = 520.0
IBRION = 2
ISIF = 3
ISMEAR = -5
ISPIN = 2
LASPH = True
LMAXMIX = 4
LORBIT = 11
LREAL = Auto
LWAVE = False
MAGMOM = 8*0.6
NELM = 100
NSW = 99
PREC = Accurate
SIGMA = 0.05
录播/3-数据处理/特征工程/pymatgen/vasp/KPOINTS 0 → 100644
pymatgen with grid density = 429 / number of atoms
pymatgen with grid density = 429 / number of atoms
0
Gamma
2 2 5
录播/3-数据处理/特征工程/pymatgen/vasp/POSCAR 0 → 100644
Cs3 Li1 Cl4
Cs3 Li1 Cl4
1.0
8.4000000000000004 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.4000000000000004 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.2000000000000002
Cs Li Cl
3 1 4
direct
0.0100000000000000 0.5000000000000000 0.0000000000000000 Cs
0.5000000000000000 0.0000000000000000 0.0000000000000000 Cs
0.5000000000000000 0.5000000000000000 0.0000000000000000 Cs
0.0000000000000000 0.0000000000000000 0.0000000000000000 Li
0.2500000000000000 0.2500000000000000 0.5000000000000000 Cl
0.2500000000000000 0.7500000000000000 0.5000000000000000 Cl
0.7500000000000000 0.2500000000000000 0.5000000000000000 Cl
0.7500000000000000 0.7500000000000000 0.5000000000000000 Cl
录播/3-数据处理/特征工程/pymatgen/vasp/POTCAR.spec 0 → 100644
Cs_sv
Cs_sv
Li_sv
Cl
\ No newline at end of file
录播/3-数据处理/特征工程/pymatgen/vasp_inputs/INCAR 0 → 100644
ALGO = Fast
ALGO = Fast
EDIFF = 0.0001
ENCUT = 520.0
IBRION = 2
ISIF = 3
ISMEAR = -5
ISPIN = 2
LASPH = True
LORBIT = 11
LREAL = Auto
LWAVE = False
MAGMOM = 2*-0.0
NELM = 100
NSW = 99
PREC = Accurate
SIGMA = 0.05
录播/3-数据处理/特征工程/pymatgen/vasp_inputs/KPOINTS 0 → 100644
pymatgen with grid density = 787 / number of atoms
pymatgen with grid density = 787 / number of atoms
0
Gamma
7 7 7
录播/3-数据处理/特征工程/pymatgen/vasp_inputs/POSCAR 0 → 100644
Si2
Si2
1.0
3.3335729999999999 0.0000000000000000 1.9246390000000000
1.1111910000000000 3.1429239999999998 1.9246390000000000
0.0000000000000000 0.0000000000000000 3.8492780000000000
Si
2
direct
0.8750000000000000 0.8750000000000000 0.8750000000000000 Si
0.1250000000000000 0.1250000000000000 0.1250000000000000 Si
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