Template Examples
Each file on this page was generated at the corresponding checkpoint in the walkthrough script.
Initial Templates (FOS)
fos_id: Travis's Templates
fos_type: templates
description: A collection of templates commonly appearing in Travis's syntheses
[[Experimenters]]
template_name: Travis
name: Travis Errthum
affiliation: Iowa State University Dept of Chemistry
orcid: 0009-0006-1937-5672
template_name: Joe
name: Joseph Race
-affiliation: <!TEMPLATE-FIELD>
orcid: 0000-0002-8551-3627
[[Materials]]
template_name: Ground Arsenic, glovebox
name: Arsenic
-type: <!TEMPLATE-FIELD>
formula: As
supplier: Furukama
cas: 7440-38-2
form: lump
purity: 0.9995
env: Ar (g)
-amount: <!TEMPLATE-FIELD>
amount_unit: mol ratio
treatments: [
type: Grinding
repeats: 1
observations: ground lumps into powder for weighing and homogenization
]
[CIFS]
file_name: PY618_Ba8-Cu12-Zn12-As29,8.cif
extension: .cif
path: .
Checkpoint 1
fos_id: Travis's Templates
fos_type: templates
description: A collection of templates commonly appearing in Travis's syntheses
[[Experimenters]]
template_name: Travis
name: Travis Errthum
affiliation: Iowa State University Dept of Chemistry
orcid: 0009-0006-1937-5672
template_name: Joe
name: Joseph Race
-affiliation: <!TEMPLATE-FIELD>
orcid: 0000-0002-8551-3627
[Materials]
template_name: Ground Arsenic, glovebox
name: Arsenic
-type: <!TEMPLATE-FIELD>
formula: As
supplier: Furukama
cas: 7440-38-2
form: lump
env: Ar (g)
-amount: <!TEMPLATE-FIELD>
amount_unit: mol ratio
purity: 0.9995
treatments: [
type: Grinding
repeats: 1
observations: ground lumps into powder for weighing and homogenization
]
[Cifs]
file_name: PY618_Ba8-Cu12-Zn12-As29,8
extension: .cif
path: .
Checkpoint 6
fos_id: Travis's Templates
fos_type: templates
description: A collection of templates commonly appearing in Travis's syntheses
[[Experimenters]]
template_name: Travis
name: Travis Errthum
affiliation: Iowa State University Dept of Chemistry
orcid: 0009-0006-1937-5672
template_name: Joe
name: Joseph Race
-affiliation: <!TEMPLATE-FIELD>
orcid: 0000-0002-8551-3627
[Materials]
template_name: Ground Arsenic, glovebox
name: Arsenic
-type: <!TEMPLATE-FIELD>
formula: As
supplier: Furukama
cas: 7440-38-2
form: lump
env: Ar (g)
-amount: <!TEMPLATE-FIELD>
amount_unit: mol ratio
purity: 0.9995
treatments: [
type: Grinding
repeats: 1
observations: ground lumps into powder for weighing and homogenization
]
[Generic$materials]
template_name: A generic metal powder, purity 0.995
-name: <!TEMPLATE-FIELD>
type: reagent
-formula: <!TEMPLATE-FIELD>
supplier: Sigma Aldrich
-cas: <!TEMPLATE-FIELD>
form: powder
env: Ar (g)
-amount: <!TEMPLATE-FIELD>
amount_unit: mol ratio
purity: 0.995
[Cifs]
file_name: PY618_Ba8-Cu12-Zn12-As29,8
extension: .cif
path: .
Checkpoint 7
fos_id: Travis's Templates
fos_type: templates
description: A collection of templates commonly appearing in Travis's syntheses
[[Experimenters]]
template_name: Travis
name: Travis Errthum
affiliation: Iowa State University Dept of Chemistry
orcid: 0009-0006-1937-5672
template_name: Joe
name: Joseph Race
-affiliation: <!TEMPLATE-FIELD>
orcid: 0000-0002-8551-3627
[Materials]
template_name: Ground Arsenic, glovebox
name: Arsenic
-type: <!TEMPLATE-FIELD>
formula: As
supplier: Furukama
cas: 7440-38-2
form: lump
env: Ar (g)
-amount: <!TEMPLATE-FIELD>
amount_unit: mol ratio
purity: 0.9995
treatments: [
type: Grinding
repeats: 1
observations: ground lumps into powder for weighing and homogenization
]
[Generic$materials]
template_name: A generic metal powder, purity 0.995
-name: <!TEMPLATE-FIELD>
type: reagent
-formula: <!TEMPLATE-FIELD>
supplier: Sigma Aldrich
-cas: <!TEMPLATE-FIELD>
form: powder
env: Ar (g)
-amount: <!TEMPLATE-FIELD>
amount_unit: mol ratio
purity: 0.995
[Treatments]
template_name: Empty Anneal Template
type: anneal
-repeats: <!TEMPLATE-FIELD>
-observations: <!TEMPLATE-FIELD>
-program: <!TEMPLATE-FIELD>
start_temp: 25
start_temp_unit: degree_Celsius
[[Anneal_sections]]
template_name: Any ramp
type: ramp
-temp: <!TEMPLATE-FIELD>
-time: <!TEMPLATE-FIELD>
temp_unit: degree_Celsius
time_unit: hour
template_name: Any dwell
type: dwell
-time: <!TEMPLATE-FIELD>
time_unit: hour
[Cifs]
file_name: PY618_Ba8-Cu12-Zn12-As29,8
extension: .cif
path: .
Checkpoint 9
fos_id: Travis's Templates
fos_type: templates
description: A collection of templates commonly appearing in Travis's syntheses
[[Experimenters]]
template_name: Travis
name: Travis Errthum
affiliation: Iowa State University Dept of Chemistry
orcid: 0009-0006-1937-5672
template_name: Joe
name: Joseph Race
-affiliation: <!TEMPLATE-FIELD>
orcid: 0000-0002-8551-3627
[Materials]
template_name: Ground Arsenic, glovebox
name: Arsenic
-type: <!TEMPLATE-FIELD>
formula: As
supplier: Furukama
cas: 7440-38-2
form: lump
env: Ar (g)
-amount: <!TEMPLATE-FIELD>
amount_unit: mol ratio
purity: 0.9995
treatments: [
type: Grinding
repeats: 1
observations: ground lumps into powder for weighing and homogenization
]
[Generic$materials]
template_name: A generic metal powder, purity 0.995
-name: <!TEMPLATE-FIELD>
type: reagent
-formula: <!TEMPLATE-FIELD>
supplier: Sigma Aldrich
-cas: <!TEMPLATE-FIELD>
form: powder
env: Ar (g)
-amount: <!TEMPLATE-FIELD>
amount_unit: mol ratio
purity: 0.995
[Treatments]
template_name: Empty Anneal Template
type: anneal
-repeats: <!TEMPLATE-FIELD>
-observations: <!TEMPLATE-FIELD>
-program: <!TEMPLATE-FIELD>
start_temp: 25
start_temp_unit: degree_Celsius
[[Anneal_sections]]
template_name: Any ramp
type: ramp
-temp: <!TEMPLATE-FIELD>
-time: <!TEMPLATE-FIELD>
temp_unit: degree_Celsius
time_unit: hour
template_name: Any dwell
type: dwell
-time: <!TEMPLATE-FIELD>
time_unit: hour
[[Cifs]]
file_name: Ba2Zn5Sb6_ICSD
extension: .cif
embedded: {{{
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved.
data_71031-ICSD
_database_code_ICSD 71031
_audit_creation_date 2023-08-01
_chemical_name_common 'Barium zinc antimonide (2/5/6)'
_chemical_formula_structural 'Ba2 Zn5 Sb6'
_chemical_formula_sum 'Ba2 Sb6 Zn5'
_exptl_crystal_density_diffrn 6.13
_diffrn_ambient_temperature 100.
_citation_title
;
New trick for an old dog: from prediction to properties of hidden clathrates
\(Ba_2 Zn_5As_6\) and \(Ba_2 Zn_5Sb_6\)
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of the American Chemical Society' 2023 145 4638 4646 JACSAT
loop_
_citation_author_citation_id
_citation_author_name
primary 'Yox, Philip'
primary 'Cerasoli, Frank'
primary 'Sarkar, Arka'
primary 'Kyveryga, Victoria'
primary 'Viswanathan, Gayatri'
primary 'Donadio, Davide'
primary 'Kovnir, Kirill'
_cell_length_a 11.4154(5)
_cell_length_b 10.0135(4)
_cell_length_c 12.6172(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1442.24
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'P m n a'
_space_group_IT_number 53
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x+1/2, y, -z+1/2'
2 'x+1/2, -y, z+1/2'
3 '-x, y, z'
4 '-x, -y, -z'
5 '-x+1/2, -y, z+1/2'
6 '-x+1/2, y, -z+1/2'
7 'x, -y, -z'
8 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba0+ 0
Sb0+ 0
Zn0+ 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Ba1 Ba0+ 4 h 0.5 0.23891(4) 0.64640(3) 0.00367(9) 1
Ba2 Ba0+ 4 g 0.75 0.71608(4) 0.75 0.00794(10) 1
Sb1 Sb0+ 4 f 0.32061(4) 0.5 0.5 0.00275(10) 1
Sb2 Sb0+ 4 h 0.5 0.86799(4) 0.61427(3) 0.00219(10) 1
Sb3 Sb0+ 4 h 0.5 0.73181(4) 0.93973(3) 0.00287(10) 1
Sb4 Sb0+ 8 i 0.19164(3) 0.10079(3) 0.65092(2) 0.00228(8) 1
Sb5 Sb0+ 4 h 0.5 0.50694(4) 0.80966(3) 0.00258(10) 1
Zn1 Zn0+ 4 h 0.5 0.94723(7) 0.81658(6) 0.00330(16) 1
Zn2 Zn0+ 4 e 0.33104(7) 0. 0.5 0.00356(16) 1
Zn3 Zn0+ 4 h 0.5 0.60202(7) 0.61084(6) 0.00339(16) 1
Zn4 Zn0+ 8 i 0.15880(5) 0.65041(5) 0.41232(4) 0.00452(13) 1
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba1 Ba0+ 0.0056(2) 0.00269(19) 0.00270(18) 0. 0. -0.00066(15)
Ba2 Ba0+ 0.0031(2) 0.0110(2) 0.0097(2) 0. -0.00029(16) 0.
Sb1 Sb0+ 0.0025(2) 0.0026(2) 0.0031(2) 0. 0. 0.00002(17)
Sb2 Sb0+ 0.0037(2) 0.0013(2) 0.0015(2) 0. 0. -0.00028(17)
Sb3 Sb0+ 0.0053(2) 0.0017(2) 0.0016(2) 0. 0. -0.00002(17)
Sb4 Sb0+ 0.00259(16) 0.00227(16) 0.00198(14) 0.00013(12) 0.00028(12)
-0.00016(12)
Sb5 Sb0+ 0.0043(2) 0.0014(2) 0.0020(2) 0. 0. 0.00017(17)
Zn1 Zn0+ 0.0041(4) 0.0027(4) 0.0032(4) 0. 0. 0.0000(3)
Zn2 Zn0+ 0.0034(4) 0.0039(4) 0.0034(4) 0. 0. -0.0007(3)
Zn3 Zn0+ 0.0043(4) 0.0023(4) 0.0036(4) 0. 0. 0.0006(3)
Zn4 Zn0+ 0.0051(3) 0.0030(3) 0.0054(3) -0.0001(2) -0.0003(2) 0.0010(2)
#End of TTdata_71031-ICSD
#################### END FOS EMBED }}}
file_name: PY618_Ba8-Cu12-Zn12-As29,8
extension: .cif
path: .
Checkpoint 10
fos_id: Travis's Templates
fos_type: templates
description: A collection of templates commonly appearing in Travis's syntheses
[[Experimenters]]
template_name: Travis
name: Travis Errthum
affiliation: Iowa State University Dept of Chemistry
orcid: 0009-0006-1937-5672
template_name: Joe
name: Joseph Race
-affiliation: <!TEMPLATE-FIELD>
orcid: 0000-0002-8551-3627
[Materials]
template_name: Ground Arsenic, glovebox
name: Arsenic
-type: <!TEMPLATE-FIELD>
formula: As
supplier: Furukama
cas: 7440-38-2
form: lump
env: Ar (g)
-amount: <!TEMPLATE-FIELD>
amount_unit: mol ratio
purity: 0.9995
treatments: [
type: Grinding
repeats: 1
observations: ground lumps into powder for weighing and homogenization
]
[Generic$materials]
template_name: A generic metal powder, purity 0.995
-name: <!TEMPLATE-FIELD>
type: reagent
-formula: <!TEMPLATE-FIELD>
supplier: Sigma Aldrich
-cas: <!TEMPLATE-FIELD>
form: powder
env: Ar (g)
-amount: <!TEMPLATE-FIELD>
amount_unit: mol ratio
purity: 0.995
[Treatments]
template_name: Empty Anneal Template
type: anneal
-repeats: <!TEMPLATE-FIELD>
-observations: <!TEMPLATE-FIELD>
-program: <!TEMPLATE-FIELD>
start_temp: 25
start_temp_unit: degree_Celsius
[[Anneal_sections]]
template_name: Any ramp
type: ramp
-temp: <!TEMPLATE-FIELD>
-time: <!TEMPLATE-FIELD>
temp_unit: degree_Celsius
time_unit: hour
template_name: Any dwell
type: dwell
-time: <!TEMPLATE-FIELD>
time_unit: hour
[[Cifs]]
file_name: Ba2Zn5Sb6_ICSD
extension: .cif
embedded: {{{
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved.
data_71031-ICSD
_database_code_ICSD 71031
_audit_creation_date 2023-08-01
_chemical_name_common 'Barium zinc antimonide (2/5/6)'
_chemical_formula_structural 'Ba2 Zn5 Sb6'
_chemical_formula_sum 'Ba2 Sb6 Zn5'
_exptl_crystal_density_diffrn 6.13
_diffrn_ambient_temperature 100.
_citation_title
;
New trick for an old dog: from prediction to properties of hidden clathrates
\(Ba_2 Zn_5As_6\) and \(Ba_2 Zn_5Sb_6\)
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of the American Chemical Society' 2023 145 4638 4646 JACSAT
loop_
_citation_author_citation_id
_citation_author_name
primary 'Yox, Philip'
primary 'Cerasoli, Frank'
primary 'Sarkar, Arka'
primary 'Kyveryga, Victoria'
primary 'Viswanathan, Gayatri'
primary 'Donadio, Davide'
primary 'Kovnir, Kirill'
_cell_length_a 11.4154(5)
_cell_length_b 10.0135(4)
_cell_length_c 12.6172(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1442.24
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'P m n a'
_space_group_IT_number 53
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x+1/2, y, -z+1/2'
2 'x+1/2, -y, z+1/2'
3 '-x, y, z'
4 '-x, -y, -z'
5 '-x+1/2, -y, z+1/2'
6 '-x+1/2, y, -z+1/2'
7 'x, -y, -z'
8 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba0+ 0
Sb0+ 0
Zn0+ 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Ba1 Ba0+ 4 h 0.5 0.23891(4) 0.64640(3) 0.00367(9) 1
Ba2 Ba0+ 4 g 0.75 0.71608(4) 0.75 0.00794(10) 1
Sb1 Sb0+ 4 f 0.32061(4) 0.5 0.5 0.00275(10) 1
Sb2 Sb0+ 4 h 0.5 0.86799(4) 0.61427(3) 0.00219(10) 1
Sb3 Sb0+ 4 h 0.5 0.73181(4) 0.93973(3) 0.00287(10) 1
Sb4 Sb0+ 8 i 0.19164(3) 0.10079(3) 0.65092(2) 0.00228(8) 1
Sb5 Sb0+ 4 h 0.5 0.50694(4) 0.80966(3) 0.00258(10) 1
Zn1 Zn0+ 4 h 0.5 0.94723(7) 0.81658(6) 0.00330(16) 1
Zn2 Zn0+ 4 e 0.33104(7) 0. 0.5 0.00356(16) 1
Zn3 Zn0+ 4 h 0.5 0.60202(7) 0.61084(6) 0.00339(16) 1
Zn4 Zn0+ 8 i 0.15880(5) 0.65041(5) 0.41232(4) 0.00452(13) 1
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba1 Ba0+ 0.0056(2) 0.00269(19) 0.00270(18) 0. 0. -0.00066(15)
Ba2 Ba0+ 0.0031(2) 0.0110(2) 0.0097(2) 0. -0.00029(16) 0.
Sb1 Sb0+ 0.0025(2) 0.0026(2) 0.0031(2) 0. 0. 0.00002(17)
Sb2 Sb0+ 0.0037(2) 0.0013(2) 0.0015(2) 0. 0. -0.00028(17)
Sb3 Sb0+ 0.0053(2) 0.0017(2) 0.0016(2) 0. 0. -0.00002(17)
Sb4 Sb0+ 0.00259(16) 0.00227(16) 0.00198(14) 0.00013(12) 0.00028(12)
-0.00016(12)
Sb5 Sb0+ 0.0043(2) 0.0014(2) 0.0020(2) 0. 0. 0.00017(17)
Zn1 Zn0+ 0.0041(4) 0.0027(4) 0.0032(4) 0. 0. 0.0000(3)
Zn2 Zn0+ 0.0034(4) 0.0039(4) 0.0034(4) 0. 0. -0.0007(3)
Zn3 Zn0+ 0.0043(4) 0.0023(4) 0.0036(4) 0. 0. 0.0006(3)
Zn4 Zn0+ 0.0051(3) 0.0030(3) 0.0054(3) -0.0001(2) -0.0003(2) 0.0010(2)
#End of TTdata_71031-ICSD
#################### END FOS EMBED }}}
file_name: PY618_Ba8-Cu12-Zn12-As29,8
extension: .cif
path: .