{
"id": "mod:band2cuti2o9.i4mcm.300k.iturbe2012",
"changelog": [
{
"timestamp": "2026-09-30T05:59:03+00:00",
"user": "perovskite-atlas/fer_export.py",
"description": "Mode decomposition. Generated from atlas records at git 98609f0."
}
],
"description": "Symmetry-mode decomposition of BaNd2CuTi2O9 at 300 K",
"correct": true,
"state": [
{
"name": "temperature",
"description": "conditions of the refined structure",
"quantity_value": {
"id": "str:band2cuti2o9.i4mcm.300k.iturbe2012#T",
"name": "Temperature",
"description": "Temperature of the measurement as reported (uncertainty not reported)",
"quantities": [
"Temperature"
],
"symbols": [
"$T$"
],
"units": [
"K"
],
"values": [
[
300.0
]
],
"standard_uncertainties": [
[
0.0
]
],
"atlas": {
"uncertainty_reported": [
false
],
"reported_as": [
"300"
]
}
}
}
],
"results": [
{
"id": "mod:band2cuti2o9.i4mcm.300k.iturbe2012#amplitudes",
"name": "Symmetry-mode amplitudes by irrep",
"description": "Global amplitude per irreducible representation of the parent Pm-3m; convention amplimodes-cell; primary: R4+",
"quantities": [
"R4+"
],
"symbols": [
"$A(R4+)$"
],
"units": [
"Å"
],
"values": [
[
-0.35
]
],
"standard_uncertainties": [
[
0.09
]
],
"atlas": {
"uncertainty_reported": [
true
],
"reported_as": [
"-0.35(9)"
]
}
}
],
"measurands": [
"mode amplitudes"
],
"source": {
"id": "mod:band2cuti2o9.i4mcm.300k.iturbe2012#decomposition",
"name": "Symmetry-mode decomposition (AMPLIMODES)",
"description": "",
"model": "Projection of the refined structure onto symmetry-adapted modes of the parent Pm-3m; normalization amplimodes-cell",
"influence_quantities": [],
"input_quantities": [
{
"id": "str:band2cuti2o9.i4mcm.300k.iturbe2012",
"changelog": [
{
"timestamp": "2026-09-30T05:59:03+00:00",
"user": "perovskite-atlas/fer_export.py",
"description": "Refined structure. Generated from atlas records at git 98609f0."
}
],
"description": "Refined crystal structure of BaNd2CuTi2O9 at 300 K, I4/mcm",
"correct": true,
"state": [
{
"name": "temperature",
"description": "conditions of the refined structure",
"quantity_value": {
"id": "str:band2cuti2o9.i4mcm.300k.iturbe2012#T",
"name": "Temperature",
"description": "Temperature of the measurement as reported (uncertainty not reported)",
"quantities": [
"Temperature"
],
"symbols": [
"$T$"
],
"units": [
"K"
],
"values": [
[
300.0
]
],
"standard_uncertainties": [
[
0.0
]
],
"atlas": {
"uncertainty_reported": [
false
],
"reported_as": [
"300"
]
}
}
}
],
"results": [
{
"id": "str:band2cuti2o9.i4mcm.300k.iturbe2012#cell",
"name": "Unit cell",
"description": "Cell parameters, space group I4/mcm (No. 140)",
"quantities": [
"a",
"b",
"c",
"alpha",
"beta",
"gamma"
],
"symbols": [
"$a$",
"$b$",
"$c$",
"$\\alpha$",
"$\\beta$",
"$\\gamma$"
],
"units": [
"Å",
"Å",
"Å",
"°",
"°",
"°"
],
"values": [
[
5.5773
],
[
5.5773
],
[
7.8743
],
[
90.0
],
[
90.0
],
[
90.0
]
],
"standard_uncertainties": [
[
0.0002
],
[
0.0002
],
[
0.0005
],
[
0.0
],
[
0.0
],
[
0.0
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
false,
false,
false
],
"reported_as": [
"5.5773(2)",
"5.5773(2)",
"7.8743(5)",
"90",
"90",
"90"
]
}
},
{
"id": "str:band2cuti2o9.i4mcm.300k.iturbe2012#atom:Ba/Nd",
"name": "Atom Ba/Nd (Ba, Wyckoff 4b)",
"description": "Fractional coordinates and isotropic displacement; occupancy 0.35/0.65",
"quantities": [
"x",
"y",
"z",
"B_iso"
],
"symbols": [
"$x$",
"$y$",
"$z$",
"$B_{\\mathrm{iso}}$"
],
"units": [
"1",
"1",
"1",
"Å^2"
],
"values": [
[
0.0
],
[
0.5
],
[
0.25
],
[
1.5
]
],
"standard_uncertainties": [
[
0.0
],
[
0.0
],
[
0.0
],
[
0.1
]
],
"atlas": {
"uncertainty_reported": [
false,
false,
false,
true
],
"reported_as": [
"0",
"0.5",
"0.25",
"1.5(1)"
]
}
},
{
"id": "str:band2cuti2o9.i4mcm.300k.iturbe2012#atom:Cu/Ti",
"name": "Atom Cu/Ti (Cu, Wyckoff 4c)",
"description": "Fractional coordinates and isotropic displacement; occupancy 0.35/0.65; B_iso fixed",
"quantities": [
"x",
"y",
"z",
"B_iso"
],
"symbols": [
"$x$",
"$y$",
"$z$",
"$B_{\\mathrm{iso}}$"
],
"units": [
"1",
"1",
"1",
"Å^2"
],
"values": [
[
0.0
],
[
0.0
],
[
0.0
],
[
0.5
]
],
"standard_uncertainties": [
[
0.0
],
[
0.0
],
[
0.0
],
[
0.0
]
],
"atlas": {
"uncertainty_reported": [
false,
false,
false,
false
],
"reported_as": [
"0",
"0",
"0",
"0.5"
]
}
},
{
"id": "str:band2cuti2o9.i4mcm.300k.iturbe2012#atom:O1",
"name": "Atom O1 (O, Wyckoff 4a)",
"description": "Fractional coordinates and isotropic displacement; occupancy 1",
"quantities": [
"x",
"y",
"z",
"B_iso"
],
"symbols": [
"$x$",
"$y$",
"$z$",
"$B_{\\mathrm{iso}}$"
],
"units": [
"1",
"1",
"1",
"Å^2"
],
"values": [
[
0.0
],
[
0.0
],
[
0.25
],
[
5.8
]
],
"standard_uncertainties": [
[
0.0
],
[
0.0
],
[
0.0
],
[
0.6000000000000001
]
],
"atlas": {
"uncertainty_reported": [
false,
false,
false,
true
],
"reported_as": [
"0",
"0",
"0.25",
"5.8(6)"
]
}
},
{
"id": "str:band2cuti2o9.i4mcm.300k.iturbe2012#atom:O2",
"name": "Atom O2 (O, Wyckoff 8h)",
"description": "Fractional coordinates and isotropic displacement; occupancy 1",
"quantities": [
"x",
"y",
"z",
"B_iso"
],
"symbols": [
"$x$",
"$y$",
"$z$",
"$B_{\\mathrm{iso}}$"
],
"units": [
"1",
"1",
"1",
"Å^2"
],
"values": [
[
0.273
],
[
0.227
],
[
0.0
],
[
5.8
]
],
"standard_uncertainties": [
[
0.006
],
[
0.006
],
[
0.0
],
[
0.6000000000000001
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
false,
true
],
"reported_as": [
"0.273(6)",
"0.227(6)",
"0",
"5.8(6)"
]
}
},
{
"id": "str:band2cuti2o9.i4mcm.300k.iturbe2012#reliability",
"name": "Rietveld reliability factors",
"description": "As reported; no uncertainties",
"quantities": [
"chi2"
],
"symbols": [
"$\\chi^2$"
],
"units": [
"1"
],
"values": [
[
2.08
]
],
"standard_uncertainties": [
[
0.0
]
],
"atlas": {
"uncertainty_reported": [
false
],
"reported_as": [
"2.08"
]
}
}
],
"measurands": [
"unit cell",
"atomic coordinates",
"displacement parameters"
],
"source": {
"id": "ref:band2cuti2o9.i4mcm.300k.iturbe2012.all-modes",
"name": "Rietveld refinement (FullProf, symmetry-mode)",
"description": "",
"model": "Least-squares Rietveld refinement of the powder pattern; symmetry-mode parametrisation where method = symmetry-mode; variant all-modes",
"influence_quantities": [
{
"id": "str:band2cuti2o9.i4mcm.300k.iturbe2012#T",
"name": "Temperature",
"description": "Temperature of the measurement as reported (uncertainty not reported)",
"quantities": [
"Temperature"
],
"symbols": [
"$T$"
],
"units": [
"K"
],
"values": [
[
300.0
]
],
"standard_uncertainties": [
[
0.0
]
],
"atlas": {
"uncertainty_reported": [
false
],
"reported_as": [
"300"
]
}
}
],
"input_quantities": [
{
"id": "dat:band2cuti2o9.iturbe2012.xrpd.rt",
"changelog": [
{
"timestamp": "2026-09-30T05:59:03+00:00",
"user": "perovskite-atlas/fer_export.py",
"description": "Dataset stub. Generated from atlas records at git 98609f0."
}
],
"description": "XRPD pattern of mat:band2cuti2o9 at 300 K on Laboratory X-ray powder diffractometer (Cu Kα) (UPV/EHU)",
"correct": true,
"state": [],
"results": [],
"measurands": [
"diffraction pattern"
],
"source": {
"id": "ins:lab-xrd",
"name": "Laboratory X-ray powder diffractometer (Cu Kα)",
"description": "",
"model": "powder diffraction",
"influence_quantities": [],
"input_quantities": []
},
"atlas": {
"record_id": "dat:band2cuti2o9.iturbe2012.xrpd.rt",
"status": "published",
"evidence": [
{
"doc": "doc:thesis-03",
"md_line": 2120,
"table": "10.2",
"status": "thesis-only"
}
],
"atlas_schema_version": "0.1",
"note": "raw pattern not yet attached; results are empty by design until data rescue"
}
}
]
},
"atlas": {
"record_id": "str:band2cuti2o9.i4mcm.300k.iturbe2012",
"status": "published",
"evidence": [
{
"doc": "doc:thesis-03",
"md_line": 2120,
"table": "10.2",
"status": "thesis-only"
}
],
"atlas_schema_version": "0.1",
"refinement": {
"record_id": "ref:band2cuti2o9.i4mcm.300k.iturbe2012.all-modes",
"status": "published",
"evidence": [
{
"doc": "doc:thesis-03",
"md_line": 2120,
"table": "10.2",
"status": "thesis-only"
}
],
"atlas_schema_version": "0.1"
}
}
}
]
},
"atlas": {
"record_id": "mod:band2cuti2o9.i4mcm.300k.iturbe2012",
"status": "published",
"evidence": [
{
"doc": "doc:thesis-03",
"md_line": 2093,
"table": "10.1",
"status": "thesis-only"
}
],
"atlas_schema_version": "0.1",
"irreps": [
{
"label": "R4+",
"k_vector": "(1/2,1/2,1/2)",
"dimension": 1,
"isotropy_subgroup": "I4/mcm",
"amplitude": "-0.35(9)",
"primary": true,
"physical": "antiphase octahedral tilt"
}
]
}
}Temperature · Temperature of the measurement as reported (uncertainty not reported)
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| Temperature | T | 300 | 0 | K | not reported |
Symmetry-mode amplitudes by irrep · Global amplitude per irreducible representation of the parent Pm-3m; convention amplimodes-cell; primary: R4+
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| R4+ | A(R4+) | -0.35 | 0.09 | Å |
Symmetry-mode decomposition (AMPLIMODES) · model: Projection of the refined structure onto symmetry-adapted modes of the parent Pm-3m; normalization amplimodes-cell
Input quantities
str:band2cuti2o9.i4mcm.300k.iturbe2012 · Refined crystal structure of BaNd2CuTi2O9 at 300 K, I4/mcm · own page
Temperature · Temperature of the measurement as reported (uncertainty not reported)
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| Temperature | T | 300 | 0 | K | not reported |
Unit cell · Cell parameters, space group I4/mcm (No. 140)
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| a | a | 5.5773 | 0.0002 | Å | |
| b | b | 5.5773 | 0.0002 | Å | |
| c | c | 7.8743 | 0.0005 | Å | |
| alpha | \alpha | 90 | 0 | ° | not reported |
| beta | \beta | 90 | 0 | ° | not reported |
| gamma | \gamma | 90 | 0 | ° | not reported |
Atom Ba/Nd (Ba, Wyckoff 4b) · Fractional coordinates and isotropic displacement; occupancy 0.35/0.65
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| x | x | 0 | 0 | not reported | |
| y | y | 0.5 | 0 | not reported | |
| z | z | 0.25 | 0 | not reported | |
| B_iso | B_{\mathrm{iso}} | 1.5 | 0.1 | Ų |
Atom Cu/Ti (Cu, Wyckoff 4c) · Fractional coordinates and isotropic displacement; occupancy 0.35/0.65; B_iso fixed
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| x | x | 0 | 0 | not reported | |
| y | y | 0 | 0 | not reported | |
| z | z | 0 | 0 | not reported | |
| B_iso | B_{\mathrm{iso}} | 0.5 | 0 | Ų | not reported |
Atom O1 (O, Wyckoff 4a) · Fractional coordinates and isotropic displacement; occupancy 1
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| x | x | 0 | 0 | not reported | |
| y | y | 0 | 0 | not reported | |
| z | z | 0.25 | 0 | not reported | |
| B_iso | B_{\mathrm{iso}} | 5.8 | 0.6 | Ų |
Atom O2 (O, Wyckoff 8h) · Fractional coordinates and isotropic displacement; occupancy 1
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| x | x | 0.273 | 0.006 | ||
| y | y | 0.227 | 0.006 | ||
| z | z | 0 | 0 | not reported | |
| B_iso | B_{\mathrm{iso}} | 5.8 | 0.6 | Ų |
Rietveld reliability factors · As reported; no uncertainties
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| chi2 | \chi^2 | 2.08 | 0 | not reported |
Rietveld refinement (FullProf, symmetry-mode) · model: Least-squares Rietveld refinement of the powder pattern; symmetry-mode parametrisation where method = symmetry-mode; variant all-modes
Influence quantities
Temperature · Temperature of the measurement as reported (uncertainty not reported)
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| Temperature | T | 300 | 0 | K | not reported |
Input quantities
dat:band2cuti2o9.iturbe2012.xrpd.rt · XRPD pattern of mat:band2cuti2o9 at 300 K on Laboratory X-ray powder diffractometer (Cu Kα) (UPV/EHU)
Empty (no results attached yet).
Laboratory X-ray powder diffractometer (Cu Kα) · model: powder diffraction
| timestamp | user | description |
|---|---|---|
| 2026-09-30T05:59:03+00:00 | perovskite-atlas/fer_export.py | Dataset stub. Generated from atlas records at git 98609f0. |
| timestamp | user | description |
|---|---|---|
| 2026-09-30T05:59:03+00:00 | perovskite-atlas/fer_export.py | Refined structure. Generated from atlas records at git 98609f0. |
| timestamp | user | description |
|---|---|---|
| 2026-09-30T05:59:03+00:00 | perovskite-atlas/fer_export.py | Mode decomposition. Generated from atlas records at git 98609f0. |
record mod:band2cuti2o9.i4mcm.300k.iturbe2012 · status published