Symmetry-mode decomposition of Sr2TmSbO6 at 300 K

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                0.2123
              ],
              [
                -0.0316
              ],
              [
                1.08
              ]
            ],
            "standard_uncertainties": [
              [
                0.00030000000000000003
              ],
              [
                0.00030000000000000003
              ],
              [
                0.00030000000000000003
              ],
              [
                0.01
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                true
              ],
              "reported_as": [
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                "0.2123(3)",
                "-0.0316(3)",
                "1.08(1)"
              ]
            }
          },
          {
            "id": "str:sr2tmsbo6.p21n.300k.orayech2015#atom:O2",
            "name": "Atom O2 (O, Wyckoff 4e)",
            "description": "Fractional coordinates and isotropic displacement; occupancy 1",
            "quantities": [
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              "y",
              "z",
              "B_iso"
            ],
            "symbols": [
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              "$y$",
              "$z$",
              "$B_{\\mathrm{iso}}$"
            ],
            "units": [
              "1",
              "1",
              "1",
              "Å^2"
            ],
            "values": [
              [
                -0.4366
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              [
                0.5117
              ],
              [
                -0.2528
              ],
              [
                1.08
              ]
            ],
            "standard_uncertainties": [
              [
                0.0004
              ],
              [
                0.0002
              ],
              [
                0.0
              ],
              [
                0.01
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                false,
                true
              ],
              "reported_as": [
                "-0.4366(4)",
                "0.5117(2)",
                "-0.2528",
                "1.08(1)"
              ]
            }
          },
          {
            "id": "str:sr2tmsbo6.p21n.300k.orayech2015#atom:O3",
            "name": "Atom O3 (O, Wyckoff 4e)",
            "description": "Fractional coordinates and isotropic displacement; occupancy 1",
            "quantities": [
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              "y",
              "z",
              "B_iso"
            ],
            "symbols": [
              "$x$",
              "$y$",
              "$z$",
              "$B_{\\mathrm{iso}}$"
            ],
            "units": [
              "1",
              "1",
              "1",
              "Å^2"
            ],
            "values": [
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                0.2818
              ],
              [
                0.0316
              ],
              [
                1.08
              ]
            ],
            "standard_uncertainties": [
              [
                0.00030000000000000003
              ],
              [
                0.00030000000000000003
              ],
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                0.00030000000000000003
              ],
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              ]
            ],
            "atlas": {
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                true,
                true,
                true,
                true
              ],
              "reported_as": [
                "-0.2123(3)",
                "0.2818(3)",
                "0.0316(3)",
                "1.08(1)"
              ]
            }
          },
          {
            "id": "str:sr2tmsbo6.p21n.300k.orayech2015#atom:Sb",
            "name": "Atom Sb (Sb, 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
              ],
              [
                0.28
              ]
            ],
            "standard_uncertainties": [
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.05
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                false,
                false,
                false,
                true
              ],
              "reported_as": [
                "0",
                "0",
                "0",
                "0.28(5)"
              ]
            }
          },
          {
            "id": "str:sr2tmsbo6.p21n.300k.orayech2015#atom:Tm",
            "name": "Atom Tm (Tm, 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": [
              [
                0.5
              ],
              [
                0.5
              ],
              [
                0.0
              ],
              [
                0.64
              ]
            ],
            "standard_uncertainties": [
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.01
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                false,
                false,
                false,
                true
              ],
              "reported_as": [
                "0.5",
                "0.5",
                "0",
                "0.64(1)"
              ]
            }
          }
        ],
        "measurands": [
          "unit cell",
          "atomic coordinates",
          "displacement parameters"
        ],
        "source": {
          "id": "ref:sr2tmsbo6.p21n.300k.orayech2015.all-modes",
          "name": "Rietveld refinement (FullProf, symmetry-mode)",
          "description": "R factors not reported in Table 8.2 / article Table 2.",
          "model": "Least-squares Rietveld refinement of the powder pattern; symmetry-mode parametrisation where method = symmetry-mode; variant all-modes",
          "influence_quantities": [
            {
              "id": "str:sr2tmsbo6.p21n.300k.orayech2015#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:sr2tmsbo6.orayech2015.sxrpd.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": "SXRPD pattern of mat:sr2tmsbo6 at 300 K on BM25 (SpLine, Spanish CRG) branch A, Debye–Scherrer powder diffractometer (European Synchrotron Radiation Facility, Grenoble)",
              "correct": true,
              "state": [],
              "results": [],
              "measurands": [
                "diffraction pattern"
              ],
              "source": {
                "id": "ins:esrf-bm25a",
                "name": "BM25 (SpLine, Spanish CRG) branch A, Debye–Scherrer powder diffractometer",
                "description": "",
                "model": "powder diffraction",
                "influence_quantities": [],
                "input_quantities": []
              },
              "atlas": {
                "record_id": "dat:sr2tmsbo6.orayech2015.sxrpd.rt",
                "status": "published",
                "evidence": [
                  {
                    "doc": "doc:thesis-04",
                    "md_line": 1785,
                    "table": "8.2",
                    "status": "thesis-only",
                    "cell": {
                      "col": "Sr2TmSbO6"
                    }
                  },
                  {
                    "doc": "doc:10.1016-j.poly.2016.09.066",
                    "md_line": 126,
                    "status": "published",
                    "table": "2",
                    "cell": {
                      "col": "Sr2TmSbO6"
                    }
                  }
                ],
                "atlas_schema_version": "0.1",
                "note": "raw pattern not yet attached; results are empty by design until data rescue"
              }
            }
          ]
        },
        "atlas": {
          "record_id": "str:sr2tmsbo6.p21n.300k.orayech2015",
          "status": "published",
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              }
            },
            {
              "doc": "doc:10.1016-j.poly.2016.09.066",
              "md_line": 126,
              "status": "published",
              "table": "2",
              "cell": {
                "col": "Sr2TmSbO6"
              }
            }
          ],
          "atlas_schema_version": "0.1",
          "refinement": {
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              {
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                "md_line": 1785,
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              {
                "doc": "doc:10.1016-j.poly.2016.09.066",
                "md_line": 126,
                "status": "published",
                "table": "2",
                "cell": {
                  "col": "Sr2TmSbO6"
                }
              }
            ],
            "atlas_schema_version": "0.1"
          }
        }
      }
    ]
  },
  "atlas": {
    "record_id": "mod:sr2tmsbo6.p21n.300k.orayech2015",
    "status": "published",
    "evidence": [
      {
        "doc": "doc:thesis-04",
        "md_line": 1785,
        "table": "8.2",
        "status": "thesis-only",
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          "col": "Sr2TmSbO6"
        },
        "note": "mode amplitudes rows"
      },
      {
        "doc": "doc:10.1016-j.poly.2016.09.066",
        "md_line": 126,
        "status": "published",
        "table": "2",
        "cell": {
          "col": "Sr2TmSbO6"
        }
      },
      {
        "doc": "doc:10.1016-j.poly.2016.09.066",
        "md_line": 186,
        "status": "published",
        "table": "3",
        "note": "parent and reference structures"
      }
    ],
    "atlas_schema_version": "0.1",
    "irreps": [
      {
        "label": "GM4+",
        "k_vector": "(0,0,0)",
        "dimension": 1,
        "isotropy_subgroup": "C2/m",
        "amplitude": "1.10(1)",
        "primary": true,
        "physical": "octahedral rotation about the monoclinic b axis (pseudo-cubic [110])"
      },
      {
        "label": "X3+",
        "k_vector": "(0,1,0)",
        "dimension": 1,
        "isotropy_subgroup": "P4/mnc",
        "amplitude": "0.80(1)",
        "primary": true,
        "physical": "octahedral rotation about c"
      },
      {
        "label": "X5+",
        "k_vector": "(0,1,0)",
        "dimension": 3,
        "isotropy_subgroup": "Pnnm",
        "amplitude": "0.35(1)",
        "physical": "octahedral rotation about a and A-site displacement along b"
      }
    ]
  }
}

id mod:sr2tmsbo6.p21n.300k.orayech2015 · correct true · measurands mode amplitudes

Open in the atlas Download fer JSON

State

Temperature · Temperature of the measurement as reported (uncertainty not reported)

quantity	symbol	value	u (standard)	unit
Temperature	T	300	0	K	not reported

Results

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
GM4+	A(GM4+)	1.10	0.01	Å
X3+	A(X3+)	0.80	0.01	Å
X5+	A(X5+)	0.35	0.01	Å

Source

Symmetry-mode decomposition (AMPLIMODES) · model: Projection of the refined structure onto symmetry-adapted modes of the parent Fm-3m; transformation a+b, -a+b, c (virtual reference structure of Table 6.1); normalization amplimodes-cell

Amplitudes of the three irreps (GM4+ and X3+ primary; X5+ secondary, components A10 and A11 summed) from the bottom rows of Table 8.2; convention amplimodes-cell.

Input quantities

str:sr2tmsbo6.p21n.300k.orayech2015 · Refined crystal structure of Sr2TmSbO6 at 300 K, P2_1/n · own page

id str:sr2tmsbo6.p21n.300k.orayech2015 · correct true · measurands unit cell, atomic coordinates, displacement parameters

State

Temperature · Temperature of the measurement as reported (uncertainty not reported)

quantity	symbol	value	u (standard)	unit
Temperature	T	300	0	K	not reported

Results

Unit cell · Cell parameters, space group P2_1/n (No. 14)

quantity	symbol	value	u (standard)	unit
a	a	5.8029	0.0001	Å
b	b	5.8192	0.0008	Å
c	c	8.2130	0.0001	Å
alpha	\alpha	90	0	°	not reported
beta	\beta	90.14	0.01	°
gamma	\gamma	90	0	°	not reported

Cell volume

quantity	symbol	value	u (standard)	unit
V	V	277.34	0.01	Å³

Atom Sr (Sr, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	0.0000	0		not reported
y	y	0.5277	0.0004
z	z	0.2500	0		not reported
B_iso	B_{\mathrm{iso}}	0.72	0.03	Å²

Atom O1 (O, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	-0.7181	0.0003
y	y	0.2123	0.0003
z	z	-0.0316	0.0003
B_iso	B_{\mathrm{iso}}	1.08	0.01	Å²

Atom O2 (O, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	-0.4366	0.0004
y	y	0.5117	0.0002
z	z	-0.2528	0		not reported
B_iso	B_{\mathrm{iso}}	1.08	0.01	Å²

Atom O3 (O, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	-0.2123	0.0003
y	y	0.2818	0.0003
z	z	0.0316	0.0003
B_iso	B_{\mathrm{iso}}	1.08	0.01	Å²

Atom Sb (Sb, 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}}	0.28	0.05	Å²

Atom Tm (Tm, Wyckoff 2b) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	0.5	0		not reported
y	y	0.5	0		not reported
z	z	0	0		not reported
B_iso	B_{\mathrm{iso}}	0.64	0.01	Å²

Source

Rietveld refinement (FullProf, symmetry-mode) · model: Least-squares Rietveld refinement of the powder pattern; symmetry-mode parametrisation where method = symmetry-mode; variant all-modes

R factors not reported in Table 8.2 / article Table 2.

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:sr2tmsbo6.orayech2015.sxrpd.rt · SXRPD pattern of mat:sr2tmsbo6 at 300 K on BM25 (SpLine, Spanish CRG) branch A, Debye–Scherrer powder diffractometer (European Synchrotron Radiation Facility, Grenoble)

id dat:sr2tmsbo6.orayech2015.sxrpd.rt · correct true · measurands diffraction pattern

Results

Empty (no results attached yet).

Source

BM25 (SpLine, Spanish CRG) branch A, Debye–Scherrer powder diffractometer · model: powder diffraction

Changelog

timestamp	user	description
2026-09-30T05:59:03+00:00	perovskite-atlas/fer_export.py	Dataset stub. Generated from atlas records at git 98609f0.

Changelog

timestamp	user	description
2026-09-30T05:59:03+00:00	perovskite-atlas/fer_export.py	Refined structure. Generated from atlas records at git 98609f0.

Changelog

timestamp	user	description
2026-09-30T05:59:03+00:00	perovskite-atlas/fer_export.py	Mode decomposition. Generated from atlas records at git 98609f0.

Atlas extension

record mod:sr2tmsbo6.p21n.300k.orayech2015 · status published

doc doc:thesis-04 · md_line 1785 · table 8.2 · status thesis-only · note mode amplitudes rows · cell {‘col’: ‘Sr2TmSbO6’}
doc doc:10.1016-j.poly.2016.09.066 · md_line 126 · status published · table 2 · cell {‘col’: ‘Sr2TmSbO6’}
doc doc:10.1016-j.poly.2016.09.066 · md_line 186 · status published · table 3 · note parent and reference structures