Symmetry-mode decomposition of SrPrNiRuO6 at 300 K

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            "id": "str:srprniruo6.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
              ],
              [
                0.212
              ],
              [
                -0.0374
              ],
              [
                0.69
              ]
            ],
            "standard_uncertainties": [
              [
                0.001
              ],
              [
                0.001
              ],
              [
                0.0008
              ],
              [
                0.02
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                true
              ],
              "reported_as": [
                "-0.285(1)",
                "0.212(1)",
                "-0.0374(8)",
                "0.69(2)"
              ]
            }
          },
          {
            "id": "str:srprniruo6.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": [
              [
                -0.784
              ],
              [
                0.279
              ],
              [
                0.0334
              ],
              [
                0.69
              ]
            ],
            "standard_uncertainties": [
              [
                0.002
              ],
              [
                0.001
              ],
              [
                0.0008
              ],
              [
                0.02
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                true
              ],
              "reported_as": [
                "-0.784(2)",
                "0.279(1)",
                "0.0334(8)",
                "0.69(2)"
              ]
            }
          },
          {
            "id": "str:srprniruo6.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": [
              [
                0.0649
              ],
              [
                0.0125
              ],
              [
                0.7541
              ],
              [
                0.69
              ]
            ],
            "standard_uncertainties": [
              [
                0.0007
              ],
              [
                0.0006000000000000001
              ],
              [
                0.0008
              ],
              [
                0.02
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                true
              ],
              "reported_as": [
                "0.0649(7)",
                "0.0125(6)",
                "0.7541(8)",
                "0.69(2)"
              ]
            }
          },
          {
            "id": "str:srprniruo6.p21n.300k.iturbe2012#atom:Ni",
            "name": "Atom Ni (Ni, 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
              ],
              [
                0.0
              ],
              [
                0.15
              ]
            ],
            "standard_uncertainties": [
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.01
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                false,
                false,
                false,
                true
              ],
              "reported_as": [
                "0",
                "0",
                "0",
                "0.15(1)"
              ]
            }
          },
          {
            "id": "str:srprniruo6.p21n.300k.iturbe2012#reliability",
            "name": "Rietveld reliability factors",
            "description": "As reported; no uncertainties",
            "quantities": [
              "r_p",
              "r_wp",
              "r_exp",
              "r_bragg",
              "chi2"
            ],
            "symbols": [
              "$R_p$",
              "$R_{wp}$",
              "$R_{exp}$",
              "$R_{Bragg}$",
              "$\\chi^2$"
            ],
            "units": [
              "%",
              "%",
              "%",
              "%",
              "1"
            ],
            "values": [
              [
                3.72
              ],
              [
                4.98
              ],
              [
                3.94
              ],
              [
                3.07
              ],
              [
                1.6
              ]
            ],
            "standard_uncertainties": [
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                false,
                false,
                false,
                false,
                false
              ],
              "reported_as": [
                "3.72",
                "4.98",
                "3.94",
                "3.07",
                "1.6"
              ]
            }
          }
        ],
        "measurands": [
          "unit cell",
          "atomic coordinates",
          "displacement parameters"
        ],
        "source": {
          "id": "ref:srprniruo6.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:srprniruo6.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:srprniruo6.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:srprniruo6 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:srprniruo6.iturbe2012.npd.rt",
                "status": "published",
                "evidence": [
                  {
                    "doc": "doc:thesis-03",
                    "md_line": 1223,
                    "table": "6.1",
                    "status": "thesis-only",
                    "cell": {
                      "col": "SrPrNiRuO6"
                    }
                  }
                ],
                "atlas_schema_version": "0.1",
                "note": "raw pattern not yet attached; results are empty by design until data rescue"
              }
            }
          ]
        },
        "atlas": {
          "record_id": "str:srprniruo6.p21n.300k.iturbe2012",
          "status": "published",
          "evidence": [
            {
              "doc": "doc:thesis-03",
              "md_line": 1223,
              "table": "6.1",
              "status": "thesis-only",
              "cell": {
                "col": "SrPrNiRuO6"
              }
            }
          ],
          "atlas_schema_version": "0.1",
          "refinement": {
            "record_id": "ref:srprniruo6.p21n.300k.iturbe2012.all-modes",
            "status": "published",
            "evidence": [
              {
                "doc": "doc:thesis-03",
                "md_line": 1223,
                "table": "6.1",
                "status": "thesis-only",
                "cell": {
                  "col": "SrPrNiRuO6"
                }
              }
            ],
            "atlas_schema_version": "0.1"
          }
        }
      }
    ]
  },
  "atlas": {
    "record_id": "mod:srprniruo6.p21n.300k.iturbe2012",
    "status": "published",
    "evidence": [
      {
        "doc": "doc:thesis-03",
        "md_line": 1356,
        "table": "6.4",
        "status": "thesis-only"
      }
    ],
    "atlas_schema_version": "0.1",
    "irreps": [
      {
        "label": "GM1+",
        "k_vector": "(0,0,0)",
        "dimension": 1,
        "isotropy_subgroup": "Fm 3̄ m",
        "amplitude": "0.00(1)"
      },
      {
        "label": "GM3+",
        "k_vector": "(0,0,0)",
        "dimension": 1,
        "isotropy_subgroup": "I4/mmm",
        "amplitude": "0.03(1)"
      },
      {
        "label": "GM4+",
        "k_vector": "(0,0,0)",
        "dimension": 1,
        "isotropy_subgroup": "C2/m",
        "amplitude": "1.075(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": "0.10(2)"
      },
      {
        "label": "X2+",
        "k_vector": "(0,1,0)",
        "dimension": 1,
        "isotropy_subgroup": "P 42 / m n m",
        "amplitude": "0.011(8)"
      },
      {
        "label": "X3+",
        "k_vector": "(0,1,0)",
        "dimension": 1,
        "isotropy_subgroup": "P4/mnc",
        "amplitude": "0.761(5)",
        "primary": true,
        "physical": "octahedral rotation about c"
      },
      {
        "label": "X5+",
        "k_vector": "(0,1,0)",
        "dimension": 3,
        "isotropy_subgroup": "Pnnm",
        "amplitude": "0.338(6)",
        "physical": "octahedral rotation about a and A-site displacement along b"
      }
    ]
  }
}

id mod:srprniruo6.p21n.300k.iturbe2012 · 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
GM1+	A(GM1+)	0.00	0.01	Å
GM3+	A(GM3+)	0.03	0.01	Å
GM4+	A(GM4+)	1.075	0.004	Å
GM5+	A(GM5+)	0.10	0.02	Å
X2+	A(X2+)	0.011	0.008	Å
X3+	A(X3+)	0.761	0.005	Å
X5+	A(X5+)	0.338	0.006	Å

Source

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:srprniruo6.p21n.300k.iturbe2012 · Refined crystal structure of SrPrNiRuO6 at 300 K, P2_1/n · own page

id str:srprniruo6.p21n.300k.iturbe2012 · 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	5.54586	8e-05	Å
b	b	5.54072	7e-05	Å
c	c	7.82905	9e-05	Å
alpha	\alpha	90	0	°	not reported
beta	\beta	90.081	0.001	°
gamma	\gamma	90	0	°	not reported

Cell volume

quantity	symbol	value	u (standard)	unit
V	V	240.571	0.005	Å³

Atom Sr/Pr (Sr, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Sr/Pr)

quantity	symbol	value	u (standard)	unit
x	x	-0.003	0.001
y	y	0.4728	0.0005
z	z	0.754	0.002
B_iso	B_{\mathrm{iso}}	0.63	0.04	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	-0.285	0.001
y	y	0.212	0.001
z	z	-0.0374	0.0008
B_iso	B_{\mathrm{iso}}	0.69	0.02	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	-0.784	0.002
y	y	0.279	0.001
z	z	0.0334	0.0008
B_iso	B_{\mathrm{iso}}	0.69	0.02	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	0.0649	0.0007
y	y	0.0125	0.0006
z	z	0.7541	0.0008
B_iso	B_{\mathrm{iso}}	0.69	0.02	Å²

Atom Ni (Ni, 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	0		not reported
B_iso	B_{\mathrm{iso}}	0.15	0.01	Å²

Rietveld reliability factors · As reported; no uncertainties

quantity	symbol	value	unit
r_p	R_p	3.72	%	not reported
r_wp	R_{wp}	4.98	%	not reported
r_exp	R_{exp}	3.94	%	not reported
r_bragg	R_{Bragg}	3.07	%	not reported
chi2	\chi^2	1.6		not reported

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

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:srprniruo6.iturbe2012.npd.rt · NPD pattern of mat:srprniruo6 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)

id dat:srprniruo6.iturbe2012.npd.rt · correct true · measurands diffraction pattern

Results

Empty (no results attached yet).

Source

D2B high-resolution neutron 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:srprniruo6.p21n.300k.iturbe2012 · status published

doc doc:thesis-03 · md_line 1356 · table 6.4 · status thesis-only