{
 "id": "mod:srprcoruo6.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 SrPrCoRuO6 at 300 K",
 "correct": true,
 "state": [
  {
   "name": "temperature",
   "description": "conditions of the refined structure",
   "quantity_value": {
    "id": "str:srprcoruo6.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:srprcoruo6.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": [
    [
     0.026
    ],
    [
     0.02
    ],
    [
     1.094
    ],
    [
     0.11
    ],
    [
     0.021
    ],
    [
     0.777
    ],
    [
     0.378
    ]
   ],
   "standard_uncertainties": [
    [
     0.007
    ],
    [
     0.02
    ],
    [
     0.004
    ],
    [
     0.02
    ],
    [
     0.009000000000000001
    ],
    [
     0.005
    ],
    [
     0.007
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     true,
     true,
     true,
     true,
     true
    ],
    "reported_as": [
     "0.026(7)",
     "0.02(2)",
     "1.094(4)",
     "0.11(2)",
     "0.021(9)",
     "0.777(5)",
     "0.378(7)"
    ]
   }
  }
 ],
 "measurands": [
  "mode amplitudes"
 ],
 "source": {
  "id": "mod:srprcoruo6.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:srprcoruo6.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 SrPrCoRuO6 at 300 K, P2_1/n",
    "correct": true,
    "state": [
     {
      "name": "temperature",
      "description": "conditions of the refined structure",
      "quantity_value": {
       "id": "str:srprcoruo6.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:srprcoruo6.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": [
       [
        5.555
       ],
       [
        5.5608
       ],
       [
        7.8475
       ],
       [
        90.0
       ],
       [
        90.051
       ],
       [
        90.0
       ]
      ],
      "standard_uncertainties": [
       [
        0.0001
       ],
       [
        0.0001
       ],
       [
        0.0001
       ],
       [
        0.0
       ],
       [
        0.004
       ],
       [
        0.0
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        false,
        true,
        false
       ],
       "reported_as": [
        "5.5550(1)",
        "5.5608(1)",
        "7.8475(1)",
        "90",
        "90.051(4)",
        "90"
       ]
      }
     },
     {
      "id": "str:srprcoruo6.p21n.300k.iturbe2012#volume",
      "name": "Cell volume",
      "description": "",
      "quantities": [
       "V"
      ],
      "symbols": [
       "$V$"
      ],
      "units": [
       "Å^3"
      ],
      "values": [
       [
        242.412
       ]
      ],
      "standard_uncertainties": [
       [
        0.008
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true
       ],
       "reported_as": [
        "242.412(8)"
       ]
      }
     },
     {
      "id": "str:srprcoruo6.p21n.300k.iturbe2012#atom:Sr/Pr",
      "name": "Atom Sr/Pr (Sr, Wyckoff 4e)",
      "description": "Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Sr/Pr)",
      "quantities": [
       "x",
       "y",
       "z",
       "B_iso"
      ],
      "symbols": [
       "$x$",
       "$y$",
       "$z$",
       "$B_{\\mathrm{iso}}$"
      ],
      "units": [
       "1",
       "1",
       "1",
       "Å^2"
      ],
      "values": [
       [
        -0.0067
       ],
       [
        0.4693
       ],
       [
        0.752
       ],
       [
        0.53
       ]
      ],
      "standard_uncertainties": [
       [
        0.0009000000000000001
       ],
       [
        0.0004
       ],
       [
        0.001
       ],
       [
        0.04
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "-0.0067(9)",
        "0.4693(4)",
        "0.752(1)",
        "0.53(4)"
       ]
      }
     },
     {
      "id": "str:srprcoruo6.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": [
       [
        -0.278
       ],
       [
        0.214
       ],
       [
        -0.0291
       ],
       [
        0.72
       ]
      ],
      "standard_uncertainties": [
       [
        0.001
       ],
       [
        0.001
       ],
       [
        0.0008
       ],
       [
        0.02
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "-0.278(1)",
        "0.214(1)",
        "-0.0291(8)",
        "0.72(2)"
       ]
      }
     },
     {
      "id": "str:srprcoruo6.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": [
       [
        -0.79
       ],
       [
        0.285
       ],
       [
        0.0381
       ],
       [
        0.72
       ]
      ],
      "standard_uncertainties": [
       [
        0.001
       ],
       [
        0.001
       ],
       [
        0.0008
       ],
       [
        0.02
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "-0.790(1)",
        "0.285(1)",
        "0.0381(8)",
        "0.72(2)"
       ]
      }
     },
     {
      "id": "str:srprcoruo6.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": [
       [
        0.0709
       ],
       [
        0.0109
       ],
       [
        0.755
       ],
       [
        0.72
       ]
      ],
      "standard_uncertainties": [
       [
        0.0006000000000000001
       ],
       [
        0.0006000000000000001
       ],
       [
        0.001
       ],
       [
        0.02
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "0.0709(6)",
        "0.0109(6)",
        "0.755(1)",
        "0.72(2)"
       ]
      }
     },
     {
      "id": "str:srprcoruo6.p21n.300k.iturbe2012#atom:Co",
      "name": "Atom Co (Co, 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
       ],
       [
        0.12
       ]
      ],
      "standard_uncertainties": [
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.02
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        false,
        false,
        false,
        true
       ],
       "reported_as": [
        "0",
        "0",
        "0",
        "0.12(2)"
       ]
      }
     },
     {
      "id": "str:srprcoruo6.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": [
       [
        2.26
       ],
       [
        2.96
       ],
       [
        3.84
       ],
       [
        3.89
       ],
       [
        0.6
       ]
      ],
      "standard_uncertainties": [
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        false,
        false,
        false,
        false,
        false
       ],
       "reported_as": [
        "2.26",
        "2.96",
        "3.84",
        "3.89",
        "0.6"
       ]
      }
     }
    ],
    "measurands": [
     "unit cell",
     "atomic coordinates",
     "displacement parameters"
    ],
    "source": {
     "id": "ref:srprcoruo6.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:srprcoruo6.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:srprcoruo6.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:srprcoruo6 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:srprcoruo6.iturbe2012.npd.rt",
        "status": "published",
        "evidence": [
         {
          "doc": "doc:thesis-03",
          "md_line": 1223,
          "table": "6.1",
          "status": "thesis-only",
          "cell": {
           "col": "SrPrCoRuO6"
          }
         }
        ],
        "atlas_schema_version": "0.1",
        "note": "raw pattern not yet attached; results are empty by design until data rescue"
       }
      }
     ]
    },
    "atlas": {
     "record_id": "str:srprcoruo6.p21n.300k.iturbe2012",
     "status": "published",
     "evidence": [
      {
       "doc": "doc:thesis-03",
       "md_line": 1223,
       "table": "6.1",
       "status": "thesis-only",
       "cell": {
        "col": "SrPrCoRuO6"
       }
      }
     ],
     "atlas_schema_version": "0.1",
     "refinement": {
      "record_id": "ref:srprcoruo6.p21n.300k.iturbe2012.all-modes",
      "status": "published",
      "evidence": [
       {
        "doc": "doc:thesis-03",
        "md_line": 1223,
        "table": "6.1",
        "status": "thesis-only",
        "cell": {
         "col": "SrPrCoRuO6"
        }
       }
      ],
      "atlas_schema_version": "0.1"
     }
    }
   }
  ]
 },
 "atlas": {
  "record_id": "mod:srprcoruo6.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": "0.026(7)"
   },
   {
    "label": "GM3+",
    "k_vector": "(0,0,0)",
    "dimension": 1,
    "isotropy_subgroup": "I4/mmm",
    "amplitude": "0.02(2)"
   },
   {
    "label": "GM4+",
    "k_vector": "(0,0,0)",
    "dimension": 1,
    "isotropy_subgroup": "C2/m",
    "amplitude": "1.094(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": "0.11(2)"
   },
   {
    "label": "X2+",
    "k_vector": "(0,1,0)",
    "dimension": 1,
    "isotropy_subgroup": "P 42 / m n m",
    "amplitude": "0.021(9)"
   },
   {
    "label": "X3+",
    "k_vector": "(0,1,0)",
    "dimension": 1,
    "isotropy_subgroup": "P4/mnc",
    "amplitude": "0.777(5)",
    "primary": true,
    "physical": "octahedral rotation about c"
   },
   {
    "label": "X5+",
    "k_vector": "(0,1,0)",
    "dimension": 3,
    "isotropy_subgroup": "Pnnm",
    "amplitude": "0.378(7)",
    "physical": "octahedral rotation about a and A-site displacement along b"
   }
  ]
 }
}