Symmetry-mode decomposition of SrNdZnRuO6 at 300 K

Download

{ 9 keys }

"id": "mod:srndznruo6.p21n.300k.iturbe2012",

"changelog": [ 1 items ],

{ 3 keys }

"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 SrNdZnRuO6 at 300 K",

"correct": true,

"state": [ 1 items ],

{ 3 keys }

"name": "temperature",

"description": "conditions of the refined structure",

"quantity_value": { 9 keys }

"id": "str:srndznruo6.p21n.300k.iturbe2012#T",

"name": "Temperature",

"description": "Temperature of the measurement as reported (uncertainty not reported)",

"quantities": ["Temperature"],

"symbols": ["$T$"],

"units": ["K"],

"values": [ 1 items ],

[300.0]

"standard_uncertainties": [ 1 items ],

[0.0]

"atlas": { 2 keys }

"uncertainty_reported": [false],

"reported_as": ["300"]

}

"results": [ 1 items ],

{ 9 keys }

"id": "mod:srndznruo6.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": [ 7 items ],

[0.04],

[0.07],

[1.2],

[0.194],

[0.012],

[0.855],

[0.425]

"standard_uncertainties": [ 7 items ],

[0.01],

[0.003],

[0.009000000000000001],

[0.004],

[0.003]

"atlas": { 2 keys }

"uncertainty_reported": [true, true, true, true, true, true, true],

"reported_as": ["0.04(1)", "0.07(1)", "1.200(3)", "0.194(9)", "0.012(4)", "0.855(4)", "0.425(3)"]

}

"measurands": ["mode amplitudes"],

"source": { 6 keys },

"id": "mod:srndznruo6.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": [ 1 items ]

{ 9 keys }

"id": "str:srndznruo6.p21n.300k.iturbe2012",

"changelog": [ 1 items ],

{ 3 keys }

"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 SrNdZnRuO6 at 300 K, P2_1/n",

"correct": true,

"state": [ 1 items ],

{ 3 keys }

"name": "temperature",

"description": "conditions of the refined structure",

"quantity_value": { 9 keys }

"id": "str:srndznruo6.p21n.300k.iturbe2012#T",

"name": "Temperature",

"description": "Temperature of the measurement as reported (uncertainty not reported)",

"quantities": ["Temperature"],

"symbols": ["$T$"],

"units": ["K"],

"values": [ 1 items ],

[300.0]

"standard_uncertainties": [ 1 items ],

[0.0]

"atlas": { 2 keys }

"uncertainty_reported": [false],

"reported_as": ["300"]

}

"results": [ 9 items ],

{ 9 keys },

"id": "str:srndznruo6.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": [ 6 items ],

[5.557],

[5.5932],

[7.8647],

[90.0],

[90.013],

[90.0]

"standard_uncertainties": [ 6 items ],

[0.0001],

[0.0002],

[0.0],

[0.008],

[0.0]

"atlas": { 2 keys }

"uncertainty_reported": [true, true, true, false, true, false],

"reported_as": ["5.5570(1)", "5.5932(1)", "7.8647(2)", "90", "90.013(8)", "90"]

}

{ 9 keys },

"id": "str:srndznruo6.p21n.300k.iturbe2012#volume",

"name": "Cell volume",

"description": "",

"quantities": ["V"],

"symbols": ["$V$"],

"units": ["Å^3"],

"values": [ 1 items ],

[244.45]

"standard_uncertainties": [ 1 items ],

[0.01]

"atlas": { 2 keys }

"uncertainty_reported": [true],

"reported_as": ["244.45(1)"]

}

{ 9 keys },

"id": "str:srndznruo6.p21n.300k.iturbe2012#atom:Sr/Nd",

"name": "Atom Sr/Nd (Sr, Wyckoff 4e)",

"description": "Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Sr/Nd)",

"quantities": ["x", "y", "z", "B_iso"],

"symbols": ["$x$", "$y$", "$z$", "$B_{\\mathrm{iso}}$"],

"units": ["1", "1", "1", "Å^2"],

"values": [ 4 items ],

[-0.0066],

[0.4645],

[0.75],

[0.27]

"standard_uncertainties": [ 4 items ],

[0.0005],

[0.0002],

[0.001],

[0.02]

"atlas": { 2 keys }

"uncertainty_reported": [true, true, true, true],

"reported_as": ["-0.0066(5)", "0.4645(2)", "0.750(1)", "0.27(2)"]

}

{ 9 keys },

"id": "str:srndznruo6.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": [ 4 items ],

[-0.2771],

[0.2168],

[-0.0362],

[0.71]

"standard_uncertainties": [ 4 items ],

[0.0007],

[0.02]

"atlas": { 2 keys }

"uncertainty_reported": [true, true, true, true],

"reported_as": ["-0.2771(7)", "0.2168(7)", "-0.0362(7)", "0.71(2)"]

}

{ 9 keys },

"id": "str:srndznruo6.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": [ 4 items ],

[-0.7982],

[0.2942],

[0.04],

[0.71]

"standard_uncertainties": [ 4 items ],

[0.0007],

[0.02]

"atlas": { 2 keys }

"uncertainty_reported": [true, true, true, true],

"reported_as": ["-0.7982(7)", "0.2942(7)", "0.0400(7)", "0.71(2)"]

}

{ 9 keys },

"id": "str:srndznruo6.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": [ 4 items ],

[0.0753],

[0.0128],

[0.758],

[0.71]

"standard_uncertainties": [ 4 items ],

[0.0004],

[0.00030000000000000003],

[0.0008],

[0.02]

"atlas": { 2 keys }

"uncertainty_reported": [true, true, true, true],

"reported_as": ["0.0753(4)", "0.0128(3)", "0.7580(8)", "0.71(2)"]

}

{ 9 keys },

"id": "str:srndznruo6.p21n.300k.iturbe2012#atom:Ru",

"name": "Atom Ru (Ru, Wyckoff 2a)",

"description": "Fractional coordinates and isotropic displacement; occupancy 1; B_iso fixed",

"quantities": ["x", "y", "z", "B_iso"],

"symbols": ["$x$", "$y$", "$z$", "$B_{\\mathrm{iso}}$"],

"units": ["1", "1", "1", "Å^2"],

"values": [ 4 items ],

[0.0],

[0.5]

"standard_uncertainties": [ 4 items ],

[0.0],

[0.0]

"atlas": { 2 keys }

"uncertainty_reported": [false, false, false, false],

"reported_as": ["0", "0", "0", "0.5"]

}

{ 9 keys },

"id": "str:srndznruo6.p21n.300k.iturbe2012#atom:Zn",

"name": "Atom Zn (Zn, Wyckoff 2b)",

"description": "Fractional coordinates and isotropic displacement; occupancy 1; B_iso fixed",

"quantities": ["x", "y", "z", "B_iso"],

"symbols": ["$x$", "$y$", "$z$", "$B_{\\mathrm{iso}}$"],

"units": ["1", "1", "1", "Å^2"],

"values": [ 4 items ],

[0.0],

[0.5]

"standard_uncertainties": [ 4 items ],

[0.0],

[0.0]

"atlas": { 2 keys }

"uncertainty_reported": [false, false, false, false],

"reported_as": ["0", "0", "0", "0.5"]

}

{ 9 keys }

"id": "str:srndznruo6.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": [ 5 items ],

[3.82],

[4.77],

[2.36],

[6.33],

[4.08]

"standard_uncertainties": [ 5 items ],

[0.0],

[0.0]

"atlas": { 2 keys }

"uncertainty_reported": [false, false, false, false, false],

"reported_as": ["3.82", "4.77", "2.36", "6.33", "4.08"]

}

"measurands": ["unit cell", "atomic coordinates", "displacement parameters"],

"source": { 6 keys },

"id": "ref:srndznruo6.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": [ 1 items ],

{ 9 keys }

"id": "str:srndznruo6.p21n.300k.iturbe2012#T",

"name": "Temperature",

"description": "Temperature of the measurement as reported (uncertainty not reported)",

"quantities": ["Temperature"],

"symbols": ["$T$"],

"units": ["K"],

"values": [ 1 items ],

[300.0]

"standard_uncertainties": [ 1 items ],

[0.0]

"atlas": { 2 keys }

"uncertainty_reported": [false],

"reported_as": ["300"]

}

"input_quantities": [ 1 items ]

{ 9 keys }

"id": "dat:srndznruo6.iturbe2012.npd.rt",

"changelog": [ 1 items ],

{ 3 keys }

"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:srndznruo6 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)",

"correct": true,

"state": [],

"results": [],

"measurands": ["diffraction pattern"],

"source": { 6 keys },

"id": "ins:ill-d2b",

"name": "D2B high-resolution neutron powder diffractometer",

"description": "",

"model": "powder diffraction",

"influence_quantities": [],

"input_quantities": []

"atlas": { 5 keys }

"record_id": "dat:srndznruo6.iturbe2012.npd.rt",

"status": "published",

"evidence": [ 1 items ],

{ 5 keys }

"doc": "doc:thesis-03",

"md_line": 950,

"table": "5.1",

"status": "thesis-only",

"cell": { 1 keys }

"col": "SrNdZnRuO6"

}

"atlas_schema_version": "0.1",

"note": "raw pattern not yet attached; results are empty by design until data rescue"

}

]

"atlas": { 5 keys }

"record_id": "str:srndznruo6.p21n.300k.iturbe2012",

"status": "published",

"evidence": [ 1 items ],

{ 5 keys }

"doc": "doc:thesis-03",

"md_line": 950,

"table": "5.1",

"status": "thesis-only",

"cell": { 1 keys }

"col": "SrNdZnRuO6"

}

"atlas_schema_version": "0.1",

"refinement": { 4 keys }

"record_id": "ref:srndznruo6.p21n.300k.iturbe2012.all-modes",

"status": "published",

"evidence": [ 1 items ],

{ 5 keys }

"doc": "doc:thesis-03",

"md_line": 950,

"table": "5.1",

"status": "thesis-only",

"cell": { 1 keys }

"col": "SrNdZnRuO6"

}

"atlas_schema_version": "0.1"

}

]

"atlas": { 5 keys }

"record_id": "mod:srndznruo6.p21n.300k.iturbe2012",

"status": "published",

"evidence": [ 1 items ],

{ 5 keys }

"doc": "doc:thesis-03",

"md_line": 1057,

"table": "5.4",

"status": "thesis-only",

"cell": { 1 keys }

"col": "Zn (a)"

}

"atlas_schema_version": "0.1",

"irreps": [ 7 items ]

{ 5 keys },

"label": "GM1+",

"k_vector": "(0,0,0)",

"dimension": 1,

"isotropy_subgroup": "Fm-3m",

"amplitude": "0.04(1)"

{ 5 keys },

"label": "GM3+",

"k_vector": "(0,0,0)",

"dimension": 1,

"isotropy_subgroup": "I4/mmm",

"amplitude": "0.07(1)"

{ 7 keys },

"label": "GM4+",

"k_vector": "(0,0,0)",

"dimension": 1,

"isotropy_subgroup": "C2/m",

"amplitude": "1.200(3)",

"primary": true,

"physical": "octahedral rotation about the monoclinic b axis (pseudo-cubic [110])"

{ 5 keys },

"label": "GM5+",

"k_vector": "(0,0,0)",

"dimension": 4,

"isotropy_subgroup": "C2/m",

"amplitude": "0.194(9)"

{ 5 keys },

"label": "X2+",

"k_vector": "(0,1,0)",

"dimension": 1,

"isotropy_subgroup": "P42/mnm",

"amplitude": "0.012(4)"

{ 7 keys },

"label": "X3+",

"k_vector": "(0,1,0)",

"dimension": 1,

"isotropy_subgroup": "P4/mnc",

"amplitude": "0.855(4)",

"primary": true,

"physical": "octahedral rotation about c"

{ 6 keys }

"label": "X5+",

"k_vector": "(0,1,0)",

"dimension": 3,

"isotropy_subgroup": "Pnnm",

"amplitude": "0.425(3)",

"physical": "octahedral rotation about a and A-site displacement along b"

}

]

}

{
  "id": "mod:srndznruo6.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 SrNdZnRuO6 at 300 K",
  "correct": true,
  "state": [
    {
      "name": "temperature",
      "description": "conditions of the refined structure",
      "quantity_value": {
        "id": "str:srndznruo6.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:srndznruo6.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": [
        [
          0.04
        ],
        [
          0.07
        ],
        [
          1.2
        ],
        [
          0.194
        ],
        [
          0.012
        ],
        [
          0.855
        ],
        [
          0.425
        ]
      ],
      "standard_uncertainties": [
        [
          0.01
        ],
        [
          0.01
        ],
        [
          0.003
        ],
        [
          0.009000000000000001
        ],
        [
          0.004
        ],
        [
          0.004
        ],
        [
          0.003
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          true,
          true,
          true,
          true,
          true,
          true,
          true
        ],
        "reported_as": [
          "0.04(1)",
          "0.07(1)",
          "1.200(3)",
          "0.194(9)",
          "0.012(4)",
          "0.855(4)",
          "0.425(3)"
        ]
      }
    }
  ],
  "measurands": [
    "mode amplitudes"
  ],
  "source": {
    "id": "mod:srndznruo6.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:srndznruo6.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 SrNdZnRuO6 at 300 K, P2_1/n",
        "correct": true,
        "state": [
          {
            "name": "temperature",
            "description": "conditions of the refined structure",
            "quantity_value": {
              "id": "str:srndznruo6.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:srndznruo6.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": [
              [
                5.557
              ],
              [
                5.5932
              ],
              [
                7.8647
              ],
              [
                90.0
              ],
              [
                90.013
              ],
              [
                90.0
              ]
            ],
            "standard_uncertainties": [
              [
                0.0001
              ],
              [
                0.0001
              ],
              [
                0.0002
              ],
              [
                0.0
              ],
              [
                0.008
              ],
              [
                0.0
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                false,
                true,
                false
              ],
              "reported_as": [
                "5.5570(1)",
                "5.5932(1)",
                "7.8647(2)",
                "90",
                "90.013(8)",
                "90"
              ]
            }
          },
          {
            "id": "str:srndznruo6.p21n.300k.iturbe2012#volume",
            "name": "Cell volume",
            "description": "",
            "quantities": [
              "V"
            ],
            "symbols": [
              "$V$"
            ],
            "units": [
              "Å^3"
            ],
            "values": [
              [
                244.45
              ]
            ],
            "standard_uncertainties": [
              [
                0.01
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true
              ],
              "reported_as": [
                "244.45(1)"
              ]
            }
          },
          {
            "id": "str:srndznruo6.p21n.300k.iturbe2012#atom:Sr/Nd",
            "name": "Atom Sr/Nd (Sr, Wyckoff 4e)",
            "description": "Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Sr/Nd)",
            "quantities": [
              "x",
              "y",
              "z",
              "B_iso"
            ],
            "symbols": [
              "$x$",
              "$y$",
              "$z$",
              "$B_{\\mathrm{iso}}$"
            ],
            "units": [
              "1",
              "1",
              "1",
              "Å^2"
            ],
            "values": [
              [
                -0.0066
              ],
              [
                0.4645
              ],
              [
                0.75
              ],
              [
                0.27
              ]
            ],
            "standard_uncertainties": [
              [
                0.0005
              ],
              [
                0.0002
              ],
              [
                0.001
              ],
              [
                0.02
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                true
              ],
              "reported_as": [
                "-0.0066(5)",
                "0.4645(2)",
                "0.750(1)",
                "0.27(2)"
              ]
            }
          },
          {
            "id": "str:srndznruo6.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": [
              [
                -0.2771
              ],
              [
                0.2168
              ],
              [
                -0.0362
              ],
              [
                0.71
              ]
            ],
            "standard_uncertainties": [
              [
                0.0007
              ],
              [
                0.0007
              ],
              [
                0.0007
              ],
              [
                0.02
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                true
              ],
              "reported_as": [
                "-0.2771(7)",
                "0.2168(7)",
                "-0.0362(7)",
                "0.71(2)"
              ]
            }
          },
          {
            "id": "str:srndznruo6.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": [
              [
                -0.7982
              ],
              [
                0.2942
              ],
              [
                0.04
              ],
              [
                0.71
              ]
            ],
            "standard_uncertainties": [
              [
                0.0007
              ],
              [
                0.0007
              ],
              [
                0.0007
              ],
              [
                0.02
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                true
              ],
              "reported_as": [
                "-0.7982(7)",
                "0.2942(7)",
                "0.0400(7)",
                "0.71(2)"
              ]
            }
          },
          {
            "id": "str:srndznruo6.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": [
              [
                0.0753
              ],
              [
                0.0128
              ],
              [
                0.758
              ],
              [
                0.71
              ]
            ],
            "standard_uncertainties": [
              [
                0.0004
              ],
              [
                0.00030000000000000003
              ],
              [
                0.0008
              ],
              [
                0.02
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                true
              ],
              "reported_as": [
                "0.0753(4)",
                "0.0128(3)",
                "0.7580(8)",
                "0.71(2)"
              ]
            }
          },
          {
            "id": "str:srndznruo6.p21n.300k.iturbe2012#atom:Ru",
            "name": "Atom Ru (Ru, Wyckoff 2a)",
            "description": "Fractional coordinates and isotropic displacement; occupancy 1; 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:srndznruo6.p21n.300k.iturbe2012#atom:Zn",
            "name": "Atom Zn (Zn, Wyckoff 2b)",
            "description": "Fractional coordinates and isotropic displacement; occupancy 1; 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:srndznruo6.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": [
              [
                3.82
              ],
              [
                4.77
              ],
              [
                2.36
              ],
              [
                6.33
              ],
              [
                4.08
              ]
            ],
            "standard_uncertainties": [
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                false,
                false,
                false,
                false,
                false
              ],
              "reported_as": [
                "3.82",
                "4.77",
                "2.36",
                "6.33",
                "4.08"
              ]
            }
          }
        ],
        "measurands": [
          "unit cell",
          "atomic coordinates",
          "displacement parameters"
        ],
        "source": {
          "id": "ref:srndznruo6.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:srndznruo6.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:srndznruo6.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:srndznruo6 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:srndznruo6.iturbe2012.npd.rt",
                "status": "published",
                "evidence": [
                  {
                    "doc": "doc:thesis-03",
                    "md_line": 950,
                    "table": "5.1",
                    "status": "thesis-only",
                    "cell": {
                      "col": "SrNdZnRuO6"
                    }
                  }
                ],
                "atlas_schema_version": "0.1",
                "note": "raw pattern not yet attached; results are empty by design until data rescue"
              }
            }
          ]
        },
        "atlas": {
          "record_id": "str:srndznruo6.p21n.300k.iturbe2012",
          "status": "published",
          "evidence": [
            {
              "doc": "doc:thesis-03",
              "md_line": 950,
              "table": "5.1",
              "status": "thesis-only",
              "cell": {
                "col": "SrNdZnRuO6"
              }
            }
          ],
          "atlas_schema_version": "0.1",
          "refinement": {
            "record_id": "ref:srndznruo6.p21n.300k.iturbe2012.all-modes",
            "status": "published",
            "evidence": [
              {
                "doc": "doc:thesis-03",
                "md_line": 950,
                "table": "5.1",
                "status": "thesis-only",
                "cell": {
                  "col": "SrNdZnRuO6"
                }
              }
            ],
            "atlas_schema_version": "0.1"
          }
        }
      }
    ]
  },
  "atlas": {
    "record_id": "mod:srndznruo6.p21n.300k.iturbe2012",
    "status": "published",
    "evidence": [
      {
        "doc": "doc:thesis-03",
        "md_line": 1057,
        "table": "5.4",
        "status": "thesis-only",
        "cell": {
          "col": "Zn (a)"
        }
      }
    ],
    "atlas_schema_version": "0.1",
    "irreps": [
      {
        "label": "GM1+",
        "k_vector": "(0,0,0)",
        "dimension": 1,
        "isotropy_subgroup": "Fm-3m",
        "amplitude": "0.04(1)"
      },
      {
        "label": "GM3+",
        "k_vector": "(0,0,0)",
        "dimension": 1,
        "isotropy_subgroup": "I4/mmm",
        "amplitude": "0.07(1)"
      },
      {
        "label": "GM4+",
        "k_vector": "(0,0,0)",
        "dimension": 1,
        "isotropy_subgroup": "C2/m",
        "amplitude": "1.200(3)",
        "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": "0.194(9)"
      },
      {
        "label": "X2+",
        "k_vector": "(0,1,0)",
        "dimension": 1,
        "isotropy_subgroup": "P42/mnm",
        "amplitude": "0.012(4)"
      },
      {
        "label": "X3+",
        "k_vector": "(0,1,0)",
        "dimension": 1,
        "isotropy_subgroup": "P4/mnc",
        "amplitude": "0.855(4)",
        "primary": true,
        "physical": "octahedral rotation about c"
      },
      {
        "label": "X5+",
        "k_vector": "(0,1,0)",
        "dimension": 3,
        "isotropy_subgroup": "Pnnm",
        "amplitude": "0.425(3)",
        "physical": "octahedral rotation about a and A-site displacement along b"
      }
    ]
  }
}

id mod:srndznruo6.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+)	0.04	0.01	Å
GM3+	A(GM3+)	0.07	0.01	Å
GM4+	A(GM4+)	1.200	0.003	Å
GM5+	A(GM5+)	0.194	0.009	Å
X2+	A(X2+)	0.012	0.004	Å
X3+	A(X3+)	0.855	0.004	Å
X5+	A(X5+)	0.425	0.003	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:srndznruo6.p21n.300k.iturbe2012 · Refined crystal structure of SrNdZnRuO6 at 300 K, P2_1/n · own page

id str:srndznruo6.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	5.5570	0.0001	Å
b	b	5.5932	0.0001	Å
c	c	7.8647	0.0002	Å
alpha	\alpha	90	0	°	not reported
beta	\beta	90.013	0.008	°
gamma	\gamma	90	0	°	not reported

Cell volume

quantity	symbol	value	u (standard)	unit
V	V	244.45	0.01	Å³

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

quantity	symbol	value	u (standard)	unit
x	x	-0.0066	0.0005
y	y	0.4645	0.0002
z	z	0.750	0.001
B_iso	B_{\mathrm{iso}}	0.27	0.02	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	-0.2771	0.0007
y	y	0.2168	0.0007
z	z	-0.0362	0.0007
B_iso	B_{\mathrm{iso}}	0.71	0.02	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	-0.7982	0.0007
y	y	0.2942	0.0007
z	z	0.0400	0.0007
B_iso	B_{\mathrm{iso}}	0.71	0.02	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	0.0753	0.0004
y	y	0.0128	0.0003
z	z	0.7580	0.0008
B_iso	B_{\mathrm{iso}}	0.71	0.02	Å²

Atom Ru (Ru, Wyckoff 2a) · Fractional coordinates and isotropic displacement; occupancy 1; B_iso fixed

quantity	symbol	value	unit
x	x	0		not reported
y	y	0		not reported
z	z	0		not reported
B_iso	B_{\mathrm{iso}}	0.5	Å²	not reported

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

quantity	symbol	value	unit
x	x	0		not reported
y	y	0		not reported
z	z	0		not reported
B_iso	B_{\mathrm{iso}}	0.5	Å²	not reported

Rietveld reliability factors · As reported; no uncertainties

quantity	symbol	value	unit
r_p	R_p	3.82	%	not reported
r_wp	R_{wp}	4.77	%	not reported
r_exp	R_{exp}	2.36	%	not reported
r_bragg	R_{Bragg}	6.33	%	not reported
chi2	\chi^2	4.08		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:srndznruo6.iturbe2012.npd.rt · NPD pattern of mat:srndznruo6 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)

id dat:srndznruo6.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:srndznruo6.p21n.300k.iturbe2012 · status published

doc doc:thesis-03 · md_line 1057 · table 5.4 · status thesis-only · cell {‘col’: ‘Zn (a)’}