{
"id": "mod:srlamgruo6.p21n.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 SrLaMgRuO6 at 300 K",
"correct": true,
"state": [
{
"name": "temperature",
"description": "conditions of the refined structure",
"quantity_value": {
"id": "str:srlamgruo6.p21n.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:srlamgruo6.p21n.300k.iturbe2012#amplitudes",
"name": "Symmetry-mode amplitudes by irrep",
"description": "Global amplitude per irreducible representation of the parent Fm-3m; convention amplimodes-cell; primary: GM4+, X3+",
"quantities": [
"GM1+",
"GM3+",
"GM4+",
"GM5+",
"X2+",
"X3+",
"X5+"
],
"symbols": [
"$A(GM1+)$",
"$A(GM3+)$",
"$A(GM4+)$",
"$A(GM5+)$",
"$A(X2+)$",
"$A(X3+)$",
"$A(X5+)$"
],
"units": [
"Å",
"Å",
"Å",
"Å",
"Å",
"Å",
"Å"
],
"values": [
[
0.1
],
[
0.1
],
[
0.91
],
[
0.4
],
[
0.04
],
[
0.44
],
[
0.17
]
],
"standard_uncertainties": [
[
0.1
],
[
0.1
],
[
0.04
],
[
0.1
],
[
0.07
],
[
0.04
],
[
0.06
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
true,
true,
true,
true
],
"reported_as": [
"0.1(1)",
"0.1(1)",
"0.91(4)",
"0.4(1)",
"0.04(7)",
"0.44(4)",
"0.17(6)"
]
}
}
],
"measurands": [
"mode amplitudes"
],
"source": {
"id": "mod:srlamgruo6.p21n.300k.iturbe2012#decomposition",
"name": "Symmetry-mode decomposition (AMPLIMODES)",
"description": "",
"model": "Projection of the refined structure onto symmetry-adapted modes of the parent Fm-3m; normalization amplimodes-cell",
"influence_quantities": [],
"input_quantities": [
{
"id": "str:srlamgruo6.p21n.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 SrLaMgRuO6 at 300 K, P2_1/n",
"correct": true,
"state": [
{
"name": "temperature",
"description": "conditions of the refined structure",
"quantity_value": {
"id": "str:srlamgruo6.p21n.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:srlamgruo6.p21n.300k.iturbe2012#cell",
"name": "Unit cell",
"description": "Cell parameters, space group P2_1/n (No. 14)",
"quantities": [
"a",
"b",
"c",
"alpha",
"beta",
"gamma"
],
"symbols": [
"$a$",
"$b$",
"$c$",
"$\\alpha$",
"$\\beta$",
"$\\gamma$"
],
"units": [
"Å",
"Å",
"Å",
"°",
"°",
"°"
],
"values": [
[
5.583
],
[
5.555
],
[
7.871
],
[
90.0
],
[
90.04
],
[
90.0
]
],
"standard_uncertainties": [
[
0.001
],
[
0.001
],
[
0.003
],
[
0.0
],
[
0.07
],
[
0.0
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
false,
true,
false
],
"reported_as": [
"5.583(1)",
"5.555(1)",
"7.871(3)",
"90",
"90.04(7)",
"90"
]
}
},
{
"id": "str:srlamgruo6.p21n.300k.iturbe2012#volume",
"name": "Cell volume",
"description": "",
"quantities": [
"V"
],
"symbols": [
"$V$"
],
"units": [
"Å^3"
],
"values": [
[
244.1
]
],
"standard_uncertainties": [
[
0.1
]
],
"atlas": {
"uncertainty_reported": [
true
],
"reported_as": [
"244.1(1)"
]
}
},
{
"id": "str:srlamgruo6.p21n.300k.iturbe2012#atom:Ru",
"name": "Atom Ru (Ru, Wyckoff 2a)",
"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
],
[
0.0
],
[
0.5
]
],
"standard_uncertainties": [
[
0.0
],
[
0.0
],
[
0.0
],
[
0.1
]
],
"atlas": {
"uncertainty_reported": [
false,
false,
false,
true
],
"reported_as": [
"0",
"0",
"0",
"0.5(1)"
]
}
},
{
"id": "str:srlamgruo6.p21n.300k.iturbe2012#atom:Mg",
"name": "Atom Mg (Mg, Wyckoff 2b)",
"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
],
[
0.5
],
[
0.5
]
],
"standard_uncertainties": [
[
0.0
],
[
0.0
],
[
0.0
],
[
0.1
]
],
"atlas": {
"uncertainty_reported": [
false,
false,
false,
true
],
"reported_as": [
"0",
"0",
"0.5",
"0.5(1)"
]
}
},
{
"id": "str:srlamgruo6.p21n.300k.iturbe2012#atom:Sr/La",
"name": "Atom Sr/La (Sr, Wyckoff 4e)",
"description": "Fractional coordinates and isotropic displacement; occupancy 0.5/0.5",
"quantities": [
"x",
"y",
"z",
"B_iso"
],
"symbols": [
"$x$",
"$y$",
"$z$",
"$B_{\\mathrm{iso}}$"
],
"units": [
"1",
"1",
"1",
"Å^2"
],
"values": [
[
-0.001
],
[
0.487
],
[
0.757
],
[
1.0
]
],
"standard_uncertainties": [
[
0.005
],
[
0.004
],
[
0.007
],
[
0.2
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
true
],
"reported_as": [
"-0.001(5)",
"0.487(4)",
"0.757(7)",
"1.0(2)"
]
}
},
{
"id": "str:srlamgruo6.p21n.300k.iturbe2012#atom:O1",
"name": "Atom O1 (O, Wyckoff 4e)",
"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": [
[
-0.285
],
[
0.216
],
[
-0.027
],
[
1.2
]
],
"standard_uncertainties": [
[
0.007
],
[
0.007
],
[
0.005
],
[
0.1
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
true
],
"reported_as": [
"-0.285(7)",
"0.216(7)",
"-0.027(5)",
"1.2(1)"
]
}
},
{
"id": "str:srlamgruo6.p21n.300k.iturbe2012#atom:O2",
"name": "Atom O2 (O, Wyckoff 4e)",
"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": [
[
-0.758
],
[
0.252
],
[
0.021
],
[
1.2
]
],
"standard_uncertainties": [
[
0.007
],
[
0.007
],
[
0.005
],
[
0.1
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
true
],
"reported_as": [
"-0.758(7)",
"0.252(7)",
"0.021(5)",
"1.2(1)"
]
}
},
{
"id": "str:srlamgruo6.p21n.300k.iturbe2012#atom:O3",
"name": "Atom O3 (O, Wyckoff 4e)",
"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": [
[
0.068
],
[
0.003
],
[
0.746
],
[
1.2
]
],
"standard_uncertainties": [
[
0.005
],
[
0.006
],
[
0.007
],
[
0.1
]
],
"atlas": {
"uncertainty_reported": [
true,
true,
true,
true
],
"reported_as": [
"0.068(5)",
"0.003(6)",
"0.746(7)",
"1.2(1)"
]
}
},
{
"id": "str:srlamgruo6.p21n.300k.iturbe2012#reliability",
"name": "Rietveld reliability factors",
"description": "As reported; no uncertainties",
"quantities": [
"r_p",
"r_wp",
"r_exp",
"r_bragg"
],
"symbols": [
"$R_p$",
"$R_{wp}$",
"$R_{exp}$",
"$R_{Bragg}$"
],
"units": [
"%",
"%",
"%",
"%"
],
"values": [
[
3.77
],
[
4.85
],
[
13.01
],
[
9.8
]
],
"standard_uncertainties": [
[
0.0
],
[
0.0
],
[
0.0
],
[
0.0
]
],
"atlas": {
"uncertainty_reported": [
false,
false,
false,
false
],
"reported_as": [
"3.77",
"4.85",
"13.01",
"9.8"
]
}
}
],
"measurands": [
"unit cell",
"atomic coordinates",
"displacement parameters"
],
"source": {
"id": "ref:srlamgruo6.p21n.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:srlamgruo6.p21n.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:srlamgruo6.iturbe2012.npd.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": "NPD pattern of mat:srlamgruo6 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)",
"correct": true,
"state": [],
"results": [],
"measurands": [
"diffraction pattern"
],
"source": {
"id": "ins:ill-d2b",
"name": "D2B high-resolution neutron powder diffractometer",
"description": "",
"model": "powder diffraction",
"influence_quantities": [],
"input_quantities": []
},
"atlas": {
"record_id": "dat:srlamgruo6.iturbe2012.npd.rt",
"status": "published",
"evidence": [
{
"doc": "doc:thesis-03",
"md_line": 1517,
"table": "7.2",
"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:srlamgruo6.p21n.300k.iturbe2012",
"status": "published",
"evidence": [
{
"doc": "doc:thesis-03",
"md_line": 1517,
"table": "7.2",
"status": "thesis-only"
}
],
"atlas_schema_version": "0.1",
"refinement": {
"record_id": "ref:srlamgruo6.p21n.300k.iturbe2012.all-modes",
"status": "published",
"evidence": [
{
"doc": "doc:thesis-03",
"md_line": 1517,
"table": "7.2",
"status": "thesis-only"
}
],
"atlas_schema_version": "0.1"
}
}
}
]
},
"atlas": {
"record_id": "mod:srlamgruo6.p21n.300k.iturbe2012",
"status": "published",
"evidence": [
{
"doc": "doc:thesis-03",
"md_line": 1583,
"table": "7.4",
"status": "thesis-only",
"cell": {
"col": "(a)"
}
}
],
"atlas_schema_version": "0.1",
"irreps": [
{
"label": "GM1+",
"k_vector": "(0,0,0)",
"dimension": 1,
"isotropy_subgroup": "Fm 3̄ m",
"amplitude": "0.1(1)"
},
{
"label": "GM3+",
"k_vector": "(0,0,0)",
"dimension": 1,
"isotropy_subgroup": "I4/mmm",
"amplitude": "0.1(1)"
},
{
"label": "GM4+",
"k_vector": "(0,0,0)",
"dimension": 1,
"isotropy_subgroup": "C2/m",
"amplitude": "0.91(4)",
"primary": true,
"physical": "octahedral rotation about the monoclinic b axis (pseudo-cubic [110])"
},
{
"label": "GM5+",
"k_vector": "(0,0,0)",
"dimension": 4,
"isotropy_subgroup": "C2/m",
"amplitude": "0.4(1)"
},
{
"label": "X2+",
"k_vector": "(0,1,0)",
"dimension": 1,
"isotropy_subgroup": "P 42 / m n m",
"amplitude": "0.04(7)"
},
{
"label": "X3+",
"k_vector": "(0,1,0)",
"dimension": 1,
"isotropy_subgroup": "P4/mnc",
"amplitude": "0.44(4)",
"primary": true,
"physical": "octahedral rotation about c"
},
{
"label": "X5+",
"k_vector": "(0,1,0)",
"dimension": 3,
"isotropy_subgroup": "Pnnm",
"amplitude": "0.17(6)",
"physical": "octahedral rotation about a and A-site displacement along b"
}
]
}
}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 Fm-3m; convention amplimodes-cell; primary: GM4+, X3+
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| GM1+ | A(GM1+) | 0.1 | 0.1 | Å | |
| GM3+ | A(GM3+) | 0.1 | 0.1 | Å | |
| GM4+ | A(GM4+) | 0.91 | 0.04 | Å | |
| GM5+ | A(GM5+) | 0.4 | 0.1 | Å | |
| X2+ | A(X2+) | 0.04 | 0.07 | Å | |
| X3+ | A(X3+) | 0.44 | 0.04 | Å | |
| X5+ | A(X5+) | 0.17 | 0.06 | Å |
Symmetry-mode decomposition (AMPLIMODES) · model: Projection of the refined structure onto symmetry-adapted modes of the parent Fm-3m; normalization amplimodes-cell
Input quantities
str:srlamgruo6.p21n.300k.iturbe2012 · Refined crystal structure of SrLaMgRuO6 at 300 K, P2_1/n · 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 P2_1/n (No. 14)
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| a | a | 5.583 | 0.001 | Å | |
| b | b | 5.555 | 0.001 | Å | |
| c | c | 7.871 | 0.003 | Å | |
| alpha | \alpha | 90 | 0 | ° | not reported |
| beta | \beta | 90.04 | 0.07 | ° | |
| gamma | \gamma | 90 | 0 | ° | not reported |
Cell volume
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| V | V | 244.1 | 0.1 | ų |
Atom Ru (Ru, Wyckoff 2a) · 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 | 0 | not reported | |
| B_iso | B_{\mathrm{iso}} | 0.5 | 0.1 | Ų |
Atom Mg (Mg, Wyckoff 2b) · 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 | 0.5 | 0 | not reported | |
| B_iso | B_{\mathrm{iso}} | 0.5 | 0.1 | Ų |
Atom Sr/La (Sr, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 0.5/0.5
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| x | x | -0.001 | 0.005 | ||
| y | y | 0.487 | 0.004 | ||
| z | z | 0.757 | 0.007 | ||
| B_iso | B_{\mathrm{iso}} | 1.0 | 0.2 | Ų |
Atom O1 (O, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| x | x | -0.285 | 0.007 | ||
| y | y | 0.216 | 0.007 | ||
| z | z | -0.027 | 0.005 | ||
| B_iso | B_{\mathrm{iso}} | 1.2 | 0.1 | Ų |
Atom O2 (O, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| x | x | -0.758 | 0.007 | ||
| y | y | 0.252 | 0.007 | ||
| z | z | 0.021 | 0.005 | ||
| B_iso | B_{\mathrm{iso}} | 1.2 | 0.1 | Ų |
Atom O3 (O, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| x | x | 0.068 | 0.005 | ||
| y | y | 0.003 | 0.006 | ||
| z | z | 0.746 | 0.007 | ||
| B_iso | B_{\mathrm{iso}} | 1.2 | 0.1 | Ų |
Rietveld reliability factors · As reported; no uncertainties
| quantity | symbol | value | u (standard) | unit | |
|---|---|---|---|---|---|
| r_p | R_p | 3.77 | 0 | % | not reported |
| r_wp | R_{wp} | 4.85 | 0 | % | not reported |
| r_exp | R_{exp} | 13.01 | 0 | % | not reported |
| r_bragg | R_{Bragg} | 9.8 | 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:srlamgruo6.iturbe2012.npd.rt · NPD pattern of mat:srlamgruo6 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)
Empty (no results attached yet).
D2B high-resolution neutron powder diffractometer · 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:srlamgruo6.p21n.300k.iturbe2012 · status published