Symmetry-mode decomposition of CaSm2CuTi2O9 at 300 K

Download

{ 9 keys }

"id": "mod:casm2cuti2o9.pbnm.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 CaSm2CuTi2O9 at 300 K",

"correct": true,

"state": [ 1 items ],

{ 3 keys }

"name": "temperature",

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

"quantity_value": { 9 keys }

"id": "str:casm2cuti2o9.pbnm.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:casm2cuti2o9.pbnm.300k.iturbe2012#amplitudes",

"name": "Symmetry-mode amplitudes by irrep",

"description": "Global amplitude per irreducible representation of the parent Pm-3m; convention amplimodes-cell; primary: R4+, M3+",

"quantities": ["R4+", "R5+", "X5+", "M2+", "M3+"],

"symbols": ["$A(R4+)$", "$A(R5+)$", "$A(X5+)$", "$A(M2+)$", "$A(M3+)$"],

"units": ["Å", "Å", "Å", "Å", "Å"],

"values": [ 5 items ],

[1.4],

[-0.04],

[0.36],

[0.07],

[1.09]

"standard_uncertainties": [ 5 items ],

[0.04],

[0.03],

[0.04],

[0.04]

"atlas": { 2 keys }

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

"reported_as": ["1.40(4)", "-0.04(4)", "0.36(3)", "0.07(4)", "1.09(4)"]

}

"measurands": ["mode amplitudes"],

"source": { 6 keys },

"id": "mod:casm2cuti2o9.pbnm.300k.iturbe2012#decomposition",

"name": "Symmetry-mode decomposition (AMPLIMODES)",

"description": "",

"model": "Projection of the refined structure onto symmetry-adapted modes of the parent Pm-3m; normalization amplimodes-cell",

"influence_quantities": [],

"input_quantities": [ 1 items ]

{ 9 keys }

"id": "str:casm2cuti2o9.pbnm.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 CaSm2CuTi2O9 at 300 K, Pbnm",

"correct": true,

"state": [ 1 items ],

{ 3 keys }

"name": "temperature",

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

"quantity_value": { 9 keys }

"id": "str:casm2cuti2o9.pbnm.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": [ 6 items ],

{ 9 keys },

"id": "str:casm2cuti2o9.pbnm.300k.iturbe2012#cell",

"name": "Unit cell",

"description": "Cell parameters, space group Pbnm (No. 62)",

"quantities": ["a", "b", "c", "alpha", "beta", "gamma"],

"symbols": ["$a$", "$b$", "$c$", "$\\alpha$", "$\\beta$", "$\\gamma$"],

"units": ["Å", "Å", "Å", "°", "°", "°"],

"values": [ 6 items ],

[5.4221],

[5.6097],

[7.6129],

[90.0],

[90.0]

"standard_uncertainties": [ 6 items ],

[0.0002],

[0.00030000000000000003],

[0.0],

[0.0]

"atlas": { 2 keys }

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

"reported_as": ["5.4221(2)", "5.6097(2)", "7.6129(3)", "90", "90", "90"]

}

{ 9 keys },

"id": "str:casm2cuti2o9.pbnm.300k.iturbe2012#atom:Ca/Sm",

"name": "Atom Ca/Sm (Ca, Wyckoff 4c)",

"description": "Fractional coordinates and isotropic displacement; occupancy 0.35/0.65",

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

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

"units": ["1", "1", "1", "Å^2"],

"values": [ 4 items ],

[-0.0109],

[-0.0558],

[0.75],

[0.84]

"standard_uncertainties": [ 4 items ],

[0.0006000000000000001],

[0.0004],

[0.0],

[0.07]

"atlas": { 2 keys }

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

"reported_as": ["-0.0109(6)", "-0.0558(4)", "0.75", "0.84(7)"]

}

{ 9 keys },

"id": "str:casm2cuti2o9.pbnm.300k.iturbe2012#atom:Cu/Ti",

"name": "Atom Cu/Ti (Cu, Wyckoff 4b)",

"description": "Fractional coordinates and isotropic displacement; occupancy 0.35/0.65; B_iso fixed",

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

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

"units": ["1", "1", "1", "Å^2"],

"values": [ 4 items ],

[0.5],

[0.0],

[0.5]

"standard_uncertainties": [ 4 items ],

[0.0],

[0.0]

"atlas": { 2 keys }

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

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

}

{ 9 keys },

"id": "str:casm2cuti2o9.pbnm.300k.iturbe2012#atom:O1",

"name": "Atom O1 (O, Wyckoff 4c)",

"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 ],

[0.406],

[0.033],

[0.75],

[1.5]

"standard_uncertainties": [ 4 items ],

[0.004],

[0.003],

[0.0],

[0.30000000000000004]

"atlas": { 2 keys }

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

"reported_as": ["0.406(4)", "0.033(3)", "0.75", "1.5(3)"]

}

{ 9 keys },

"id": "str:casm2cuti2o9.pbnm.300k.iturbe2012#atom:O2",

"name": "Atom O2 (O, Wyckoff 8d)",

"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 ],

[0.197],

[0.797],

[0.456],

[1.5]

"standard_uncertainties": [ 4 items ],

[0.003],

[0.002],

[0.30000000000000004]

"atlas": { 2 keys }

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

"reported_as": ["0.197(3)", "0.797(3)", "0.456(2)", "1.5(3)"]

}

{ 9 keys }

"id": "str:casm2cuti2o9.pbnm.300k.iturbe2012#reliability",

"name": "Rietveld reliability factors",

"description": "As reported; no uncertainties",

"quantities": ["chi2"],

"symbols": ["$\\chi^2$"],

"units": ["1"],

"values": [ 1 items ],

[2.43]

"standard_uncertainties": [ 1 items ],

[0.0]

"atlas": { 2 keys }

"uncertainty_reported": [false],

"reported_as": ["2.43"]

}

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

"source": { 6 keys },

"id": "ref:casm2cuti2o9.pbnm.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:casm2cuti2o9.pbnm.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:casm2cuti2o9.iturbe2012.xrpd.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": "XRPD pattern of mat:casm2cuti2o9 at 300 K on Laboratory X-ray powder diffractometer (Cu Kα) (UPV/EHU)",

"correct": true,

"state": [],

"results": [],

"measurands": ["diffraction pattern"],

"source": { 6 keys },

"id": "ins:lab-xrd",

"name": "Laboratory X-ray powder diffractometer (Cu Kα)",

"description": "",

"model": "powder diffraction",

"influence_quantities": [],

"input_quantities": []

"atlas": { 5 keys }

"record_id": "dat:casm2cuti2o9.iturbe2012.xrpd.rt",

"status": "published",

"evidence": [ 1 items ],

{ 4 keys }

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

"md_line": 2120,

"table": "10.2",

"status": "thesis-only"

}

"atlas_schema_version": "0.1",

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

}

]

"atlas": { 5 keys }

"record_id": "str:casm2cuti2o9.pbnm.300k.iturbe2012",

"status": "published",

"evidence": [ 1 items ],

{ 4 keys }

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

"md_line": 2120,

"table": "10.2",

"status": "thesis-only"

}

"atlas_schema_version": "0.1",

"refinement": { 4 keys }

"record_id": "ref:casm2cuti2o9.pbnm.300k.iturbe2012.all-modes",

"status": "published",

"evidence": [ 1 items ],

{ 4 keys }

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

"md_line": 2120,

"table": "10.2",

"status": "thesis-only"

}

"atlas_schema_version": "0.1"

}

]

"atlas": { 5 keys }

"record_id": "mod:casm2cuti2o9.pbnm.300k.iturbe2012",

"status": "published",

"evidence": [ 1 items ],

{ 5 keys }

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

"md_line": 2093,

"table": "10.1",

"status": "thesis-only",

"cell": { 1 keys }

"col": "XRPD"

}

"atlas_schema_version": "0.1",

"irreps": [ 5 items ]

{ 7 keys },

"label": "R4+",

"k_vector": "(1/2,1/2,1/2)",

"dimension": 1,

"isotropy_subgroup": "Imma",

"amplitude": "1.40(4)",

"primary": true,

"physical": "antiphase octahedral tilt"

{ 6 keys },

"label": "R5+",

"k_vector": "(1/2,1/2,1/2)",

"dimension": 2,

"isotropy_subgroup": "Imma",

"amplitude": "-0.04(4)",

"physical": "octahedral deformation"

{ 6 keys },

"label": "X5+",

"k_vector": "(0,1/2,0)",

"dimension": 2,

"isotropy_subgroup": "Cmcm",

"amplitude": "0.36(3)",

"physical": "A-site antipolar displacement"

{ 6 keys },

"label": "M2+",

"k_vector": "(1/2,1/2,0)",

"dimension": 1,

"isotropy_subgroup": "P4/mbm",

"amplitude": "0.07(4)",

"physical": "octahedral deformation"

{ 7 keys }

"label": "M3+",

"k_vector": "(1/2,1/2,0)",

"dimension": 1,

"isotropy_subgroup": "P4/mbm",

"amplitude": "1.09(4)",

"primary": true,

"physical": "in-phase octahedral tilt"

}

]

}

{
  "id": "mod:casm2cuti2o9.pbnm.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 CaSm2CuTi2O9 at 300 K",
  "correct": true,
  "state": [
    {
      "name": "temperature",
      "description": "conditions of the refined structure",
      "quantity_value": {
        "id": "str:casm2cuti2o9.pbnm.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:casm2cuti2o9.pbnm.300k.iturbe2012#amplitudes",
      "name": "Symmetry-mode amplitudes by irrep",
      "description": "Global amplitude per irreducible representation of the parent Pm-3m; convention amplimodes-cell; primary: R4+, M3+",
      "quantities": [
        "R4+",
        "R5+",
        "X5+",
        "M2+",
        "M3+"
      ],
      "symbols": [
        "$A(R4+)$",
        "$A(R5+)$",
        "$A(X5+)$",
        "$A(M2+)$",
        "$A(M3+)$"
      ],
      "units": [
        "Å",
        "Å",
        "Å",
        "Å",
        "Å"
      ],
      "values": [
        [
          1.4
        ],
        [
          -0.04
        ],
        [
          0.36
        ],
        [
          0.07
        ],
        [
          1.09
        ]
      ],
      "standard_uncertainties": [
        [
          0.04
        ],
        [
          0.04
        ],
        [
          0.03
        ],
        [
          0.04
        ],
        [
          0.04
        ]
      ],
      "atlas": {
        "uncertainty_reported": [
          true,
          true,
          true,
          true,
          true
        ],
        "reported_as": [
          "1.40(4)",
          "-0.04(4)",
          "0.36(3)",
          "0.07(4)",
          "1.09(4)"
        ]
      }
    }
  ],
  "measurands": [
    "mode amplitudes"
  ],
  "source": {
    "id": "mod:casm2cuti2o9.pbnm.300k.iturbe2012#decomposition",
    "name": "Symmetry-mode decomposition (AMPLIMODES)",
    "description": "",
    "model": "Projection of the refined structure onto symmetry-adapted modes of the parent Pm-3m; normalization amplimodes-cell",
    "influence_quantities": [],
    "input_quantities": [
      {
        "id": "str:casm2cuti2o9.pbnm.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 CaSm2CuTi2O9 at 300 K, Pbnm",
        "correct": true,
        "state": [
          {
            "name": "temperature",
            "description": "conditions of the refined structure",
            "quantity_value": {
              "id": "str:casm2cuti2o9.pbnm.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:casm2cuti2o9.pbnm.300k.iturbe2012#cell",
            "name": "Unit cell",
            "description": "Cell parameters, space group Pbnm (No. 62)",
            "quantities": [
              "a",
              "b",
              "c",
              "alpha",
              "beta",
              "gamma"
            ],
            "symbols": [
              "$a$",
              "$b$",
              "$c$",
              "$\\alpha$",
              "$\\beta$",
              "$\\gamma$"
            ],
            "units": [
              "Å",
              "Å",
              "Å",
              "°",
              "°",
              "°"
            ],
            "values": [
              [
                5.4221
              ],
              [
                5.6097
              ],
              [
                7.6129
              ],
              [
                90.0
              ],
              [
                90.0
              ],
              [
                90.0
              ]
            ],
            "standard_uncertainties": [
              [
                0.0002
              ],
              [
                0.0002
              ],
              [
                0.00030000000000000003
              ],
              [
                0.0
              ],
              [
                0.0
              ],
              [
                0.0
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                false,
                false,
                false
              ],
              "reported_as": [
                "5.4221(2)",
                "5.6097(2)",
                "7.6129(3)",
                "90",
                "90",
                "90"
              ]
            }
          },
          {
            "id": "str:casm2cuti2o9.pbnm.300k.iturbe2012#atom:Ca/Sm",
            "name": "Atom Ca/Sm (Ca, Wyckoff 4c)",
            "description": "Fractional coordinates and isotropic displacement; occupancy 0.35/0.65",
            "quantities": [
              "x",
              "y",
              "z",
              "B_iso"
            ],
            "symbols": [
              "$x$",
              "$y$",
              "$z$",
              "$B_{\\mathrm{iso}}$"
            ],
            "units": [
              "1",
              "1",
              "1",
              "Å^2"
            ],
            "values": [
              [
                -0.0109
              ],
              [
                -0.0558
              ],
              [
                0.75
              ],
              [
                0.84
              ]
            ],
            "standard_uncertainties": [
              [
                0.0006000000000000001
              ],
              [
                0.0004
              ],
              [
                0.0
              ],
              [
                0.07
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                false,
                true
              ],
              "reported_as": [
                "-0.0109(6)",
                "-0.0558(4)",
                "0.75",
                "0.84(7)"
              ]
            }
          },
          {
            "id": "str:casm2cuti2o9.pbnm.300k.iturbe2012#atom:Cu/Ti",
            "name": "Atom Cu/Ti (Cu, Wyckoff 4b)",
            "description": "Fractional coordinates and isotropic displacement; occupancy 0.35/0.65; B_iso fixed",
            "quantities": [
              "x",
              "y",
              "z",
              "B_iso"
            ],
            "symbols": [
              "$x$",
              "$y$",
              "$z$",
              "$B_{\\mathrm{iso}}$"
            ],
            "units": [
              "1",
              "1",
              "1",
              "Å^2"
            ],
            "values": [
              [
                0.5
              ],
              [
                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": [
                "0.5",
                "0",
                "0",
                "0.5"
              ]
            }
          },
          {
            "id": "str:casm2cuti2o9.pbnm.300k.iturbe2012#atom:O1",
            "name": "Atom O1 (O, Wyckoff 4c)",
            "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": [
              [
                0.406
              ],
              [
                0.033
              ],
              [
                0.75
              ],
              [
                1.5
              ]
            ],
            "standard_uncertainties": [
              [
                0.004
              ],
              [
                0.003
              ],
              [
                0.0
              ],
              [
                0.30000000000000004
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                false,
                true
              ],
              "reported_as": [
                "0.406(4)",
                "0.033(3)",
                "0.75",
                "1.5(3)"
              ]
            }
          },
          {
            "id": "str:casm2cuti2o9.pbnm.300k.iturbe2012#atom:O2",
            "name": "Atom O2 (O, Wyckoff 8d)",
            "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": [
              [
                0.197
              ],
              [
                0.797
              ],
              [
                0.456
              ],
              [
                1.5
              ]
            ],
            "standard_uncertainties": [
              [
                0.003
              ],
              [
                0.003
              ],
              [
                0.002
              ],
              [
                0.30000000000000004
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                true
              ],
              "reported_as": [
                "0.197(3)",
                "0.797(3)",
                "0.456(2)",
                "1.5(3)"
              ]
            }
          },
          {
            "id": "str:casm2cuti2o9.pbnm.300k.iturbe2012#reliability",
            "name": "Rietveld reliability factors",
            "description": "As reported; no uncertainties",
            "quantities": [
              "chi2"
            ],
            "symbols": [
              "$\\chi^2$"
            ],
            "units": [
              "1"
            ],
            "values": [
              [
                2.43
              ]
            ],
            "standard_uncertainties": [
              [
                0.0
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                false
              ],
              "reported_as": [
                "2.43"
              ]
            }
          }
        ],
        "measurands": [
          "unit cell",
          "atomic coordinates",
          "displacement parameters"
        ],
        "source": {
          "id": "ref:casm2cuti2o9.pbnm.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:casm2cuti2o9.pbnm.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:casm2cuti2o9.iturbe2012.xrpd.rt",
              "changelog": [
                {
                  "timestamp": "2026-09-30T05:59:03+00:00",
                  "user": "perovskite-atlas/fer_export.py",
                  "description": "Dataset stub. Generated from atlas records at git 98609f0."
                }
              ],
              "description": "XRPD pattern of mat:casm2cuti2o9 at 300 K on Laboratory X-ray powder diffractometer (Cu Kα) (UPV/EHU)",
              "correct": true,
              "state": [],
              "results": [],
              "measurands": [
                "diffraction pattern"
              ],
              "source": {
                "id": "ins:lab-xrd",
                "name": "Laboratory X-ray powder diffractometer (Cu Kα)",
                "description": "",
                "model": "powder diffraction",
                "influence_quantities": [],
                "input_quantities": []
              },
              "atlas": {
                "record_id": "dat:casm2cuti2o9.iturbe2012.xrpd.rt",
                "status": "published",
                "evidence": [
                  {
                    "doc": "doc:thesis-03",
                    "md_line": 2120,
                    "table": "10.2",
                    "status": "thesis-only"
                  }
                ],
                "atlas_schema_version": "0.1",
                "note": "raw pattern not yet attached; results are empty by design until data rescue"
              }
            }
          ]
        },
        "atlas": {
          "record_id": "str:casm2cuti2o9.pbnm.300k.iturbe2012",
          "status": "published",
          "evidence": [
            {
              "doc": "doc:thesis-03",
              "md_line": 2120,
              "table": "10.2",
              "status": "thesis-only"
            }
          ],
          "atlas_schema_version": "0.1",
          "refinement": {
            "record_id": "ref:casm2cuti2o9.pbnm.300k.iturbe2012.all-modes",
            "status": "published",
            "evidence": [
              {
                "doc": "doc:thesis-03",
                "md_line": 2120,
                "table": "10.2",
                "status": "thesis-only"
              }
            ],
            "atlas_schema_version": "0.1"
          }
        }
      }
    ]
  },
  "atlas": {
    "record_id": "mod:casm2cuti2o9.pbnm.300k.iturbe2012",
    "status": "published",
    "evidence": [
      {
        "doc": "doc:thesis-03",
        "md_line": 2093,
        "table": "10.1",
        "status": "thesis-only",
        "cell": {
          "col": "XRPD"
        }
      }
    ],
    "atlas_schema_version": "0.1",
    "irreps": [
      {
        "label": "R4+",
        "k_vector": "(1/2,1/2,1/2)",
        "dimension": 1,
        "isotropy_subgroup": "Imma",
        "amplitude": "1.40(4)",
        "primary": true,
        "physical": "antiphase octahedral tilt"
      },
      {
        "label": "R5+",
        "k_vector": "(1/2,1/2,1/2)",
        "dimension": 2,
        "isotropy_subgroup": "Imma",
        "amplitude": "-0.04(4)",
        "physical": "octahedral deformation"
      },
      {
        "label": "X5+",
        "k_vector": "(0,1/2,0)",
        "dimension": 2,
        "isotropy_subgroup": "Cmcm",
        "amplitude": "0.36(3)",
        "physical": "A-site antipolar displacement"
      },
      {
        "label": "M2+",
        "k_vector": "(1/2,1/2,0)",
        "dimension": 1,
        "isotropy_subgroup": "P4/mbm",
        "amplitude": "0.07(4)",
        "physical": "octahedral deformation"
      },
      {
        "label": "M3+",
        "k_vector": "(1/2,1/2,0)",
        "dimension": 1,
        "isotropy_subgroup": "P4/mbm",
        "amplitude": "1.09(4)",
        "primary": true,
        "physical": "in-phase octahedral tilt"
      }
    ]
  }
}

id mod:casm2cuti2o9.pbnm.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 Pm-3m; convention amplimodes-cell; primary: R4+, M3+

quantity	symbol	value	u (standard)	unit
R4+	A(R4+)	1.40	0.04	Å
R5+	A(R5+)	-0.04	0.04	Å
X5+	A(X5+)	0.36	0.03	Å
M2+	A(M2+)	0.07	0.04	Å
M3+	A(M3+)	1.09	0.04	Å

Source

Symmetry-mode decomposition (AMPLIMODES) · model: Projection of the refined structure onto symmetry-adapted modes of the parent Pm-3m; normalization amplimodes-cell

Input quantities

str:casm2cuti2o9.pbnm.300k.iturbe2012 · Refined crystal structure of CaSm2CuTi2O9 at 300 K, Pbnm · own page

id str:casm2cuti2o9.pbnm.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 Pbnm (No. 62)

quantity	symbol	value	u (standard)	unit
a	a	5.4221	0.0002	Å
b	b	5.6097	0.0002	Å
c	c	7.6129	0.0003	Å
alpha	\alpha	90	0	°	not reported
beta	\beta	90	0	°	not reported
gamma	\gamma	90	0	°	not reported

Atom Ca/Sm (Ca, Wyckoff 4c) · Fractional coordinates and isotropic displacement; occupancy 0.35/0.65

quantity	symbol	value	u (standard)	unit
x	x	-0.0109	0.0006
y	y	-0.0558	0.0004
z	z	0.75	0		not reported
B_iso	B_{\mathrm{iso}}	0.84	0.07	Å²

Atom Cu/Ti (Cu, Wyckoff 4b) · Fractional coordinates and isotropic displacement; occupancy 0.35/0.65; B_iso fixed

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

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

quantity	symbol	value	u (standard)	unit
x	x	0.406	0.004
y	y	0.033	0.003
z	z	0.75	0		not reported
B_iso	B_{\mathrm{iso}}	1.5	0.3	Å²

Atom O2 (O, Wyckoff 8d) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	0.197	0.003
y	y	0.797	0.003
z	z	0.456	0.002
B_iso	B_{\mathrm{iso}}	1.5	0.3	Å²

Rietveld reliability factors · As reported; no uncertainties

quantity	symbol	value	u (standard)	unit
chi2	\chi^2	2.43	0		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:casm2cuti2o9.iturbe2012.xrpd.rt · XRPD pattern of mat:casm2cuti2o9 at 300 K on Laboratory X-ray powder diffractometer (Cu Kα) (UPV/EHU)

id dat:casm2cuti2o9.iturbe2012.xrpd.rt · correct true · measurands diffraction pattern

Results

Empty (no results attached yet).

Source

Laboratory X-ray powder diffractometer (Cu Kα) · 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:casm2cuti2o9.pbnm.300k.iturbe2012 · status published

doc doc:thesis-03 · md_line 2093 · table 10.1 · status thesis-only · cell {‘col’: ‘XRPD’}