{
 "id": "fnd:bapr2cuti2o9.i4mcm.300k.iturbe2012.geometry",
 "changelog": [
  {
   "timestamp": "2026-09-30T05:59:03+00:00",
   "user": "perovskite-atlas/fer_export.py",
   "description": "Geometry. Generated from atlas records at git 98609f0."
  }
 ],
 "description": "Reported geometry of BaPr2CuTi2O9 at 300 K",
 "correct": true,
 "state": [
  {
   "name": "temperature",
   "description": "conditions of the refined structure",
   "quantity_value": {
    "id": "str:bapr2cuti2o9.i4mcm.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": "fnd:bapr2cuti2o9.i4mcm.300k.iturbe2012.geometry#bonds",
   "name": "Bond lengths",
   "description": "",
   "quantities": [
    "Ba/Ln-O1(×4)",
    "Ba/Ln-O1(×4) #2",
    "Ba/Ln-O1(×4) #3"
   ],
   "symbols": [
    "$d(Ba/Ln-O1(×4))$",
    "$d(Ba/Ln-O1(×4) #2)$",
    "$d(Ba/Ln-O1(×4) #3)$"
   ],
   "units": [
    "Å",
    "Å",
    "Å"
   ],
   "values": [
    [
     2.792
    ],
    [
     3.004
    ],
    [
     2.592
    ]
   ],
   "standard_uncertainties": [
    [
     0.001
    ],
    [
     0.008
    ],
    [
     0.007
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     true
    ],
    "reported_as": [
     "2.792(1)",
     "3.004(8)",
     "2.592(7)"
    ]
   }
  },
  {
   "id": "fnd:bapr2cuti2o9.i4mcm.300k.iturbe2012.geometry#angles",
   "name": "Bond angles",
   "description": "",
   "quantities": [
    "u/Ti-O1_ax(×2)",
    "u/Ti-O2_eq(×4)",
    "mean u/Ti-O",
    "O2_eq-Cu/Ti-O2^′_eq",
    "Cu/Ti-O2_eq-Cu/Ti"
   ],
   "symbols": [
    "$\\angle(u/Ti-O1_ax(×2))$",
    "$\\angle(u/Ti-O2_eq(×4))$",
    "$\\angle(mean u/Ti-O)$",
    "$\\angle(O2_eq-Cu/Ti-O2^′_eq)$",
    "$\\angle(Cu/Ti-O2_eq-Cu/Ti)$"
   ],
   "units": [
    "°",
    "°",
    "°",
    "°",
    "°"
   ],
   "values": [
    [
     1.97
    ],
    [
     2.0
    ],
    [
     1.99
    ],
    [
     90.0
    ],
    [
     163.2
    ]
   ],
   "standard_uncertainties": [
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.2
    ],
    [
     0.30000000000000004
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     true,
     true,
     true
    ],
    "reported_as": [
     "1.97(1)",
     "2.00(1)",
     "1.99(1)",
     "90.0(2)",
     "163.2(3)"
    ]
   }
  },
  {
   "id": "fnd:bapr2cuti2o9.i4mcm.300k.iturbe2012.geometry#tilts",
   "name": "Octahedral tilt angles",
   "description": "",
   "quantities": [
    "ψ_[001]p"
   ],
   "symbols": [
    "ψ_[001]p"
   ],
   "units": [
    "°"
   ],
   "values": [
    [
     8.4
    ]
   ],
   "standard_uncertainties": [
    [
     0.2
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true
    ],
    "reported_as": [
     "8.4(2)"
    ]
   }
  },
  {
   "id": "fnd:bapr2cuti2o9.i4mcm.300k.iturbe2012.geometry#octahedron:Ba/LnO12",
   "name": "Octahedron Ba/LnO12",
   "description": "",
   "quantities": [
    "average_bond"
   ],
   "symbols": [
    "$average_bond$"
   ],
   "units": [
    "Å"
   ],
   "values": [
    [
     2.796
    ]
   ],
   "standard_uncertainties": [
    [
     0.008
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true
    ],
    "reported_as": [
     "2.796(8)"
    ]
   }
  }
 ],
 "measurands": [
  "bond lengths",
  "bond angles",
  "bond-valence sums"
 ],
 "source": {
  "id": "fnd:bapr2cuti2o9.i4mcm.300k.iturbe2012.geometry#derivation",
  "name": "Geometry derived from the refined structure",
  "description": "",
  "model": "Interatomic distances, angles and bond-valence sums computed from the refined coordinates and cell (as reported in the source document)",
  "influence_quantities": [],
  "input_quantities": [
   {
    "id": "str:bapr2cuti2o9.i4mcm.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 BaPr2CuTi2O9 at 300 K, I4/mcm",
    "correct": true,
    "state": [
     {
      "name": "temperature",
      "description": "conditions of the refined structure",
      "quantity_value": {
       "id": "str:bapr2cuti2o9.i4mcm.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:bapr2cuti2o9.i4mcm.300k.iturbe2012#cell",
      "name": "Unit cell",
      "description": "Cell parameters, space group I4/mcm (No. 140)",
      "quantities": [
       "a",
       "b",
       "c",
       "alpha",
       "beta",
       "gamma"
      ],
      "symbols": [
       "$a$",
       "$b$",
       "$c$",
       "$\\alpha$",
       "$\\beta$",
       "$\\gamma$"
      ],
      "units": [
       "Å",
       "Å",
       "Å",
       "°",
       "°",
       "°"
      ],
      "values": [
       [
        5.5837
       ],
       [
        5.5837
       ],
       [
        7.8882
       ],
       [
        90.0
       ],
       [
        90.0
       ],
       [
        90.0
       ]
      ],
      "standard_uncertainties": [
       [
        0.0002
       ],
       [
        0.0002
       ],
       [
        0.0005
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        false,
        false,
        false
       ],
       "reported_as": [
        "5.5837(2)",
        "5.5837(2)",
        "7.8882(5)",
        "90",
        "90",
        "90"
       ]
      }
     },
     {
      "id": "str:bapr2cuti2o9.i4mcm.300k.iturbe2012#atom:Ba/Pr",
      "name": "Atom Ba/Pr (Ba, Wyckoff 4b)",
      "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": [
       [
        0.0
       ],
       [
        0.5
       ],
       [
        0.25
       ],
       [
        2.64
       ]
      ],
      "standard_uncertainties": [
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.09
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        false,
        false,
        false,
        true
       ],
       "reported_as": [
        "0",
        "0.5",
        "0.25",
        "2.64(9)"
       ]
      }
     },
     {
      "id": "str:bapr2cuti2o9.i4mcm.300k.iturbe2012#atom:Cu/Ti",
      "name": "Atom Cu/Ti (Cu, 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": [
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        2.0
       ]
      ],
      "standard_uncertainties": [
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.2
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        false,
        false,
        false,
        true
       ],
       "reported_as": [
        "0",
        "0",
        "0",
        "2.0(2)"
       ]
      }
     },
     {
      "id": "str:bapr2cuti2o9.i4mcm.300k.iturbe2012#atom:O1",
      "name": "Atom O1 (O, Wyckoff 4a)",
      "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
       ],
       [
        0.25
       ],
       [
        6.6
       ]
      ],
      "standard_uncertainties": [
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.6000000000000001
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        false,
        false,
        false,
        true
       ],
       "reported_as": [
        "0",
        "0",
        "0.25",
        "6.6(6)"
       ]
      }
     },
     {
      "id": "str:bapr2cuti2o9.i4mcm.300k.iturbe2012#atom:O2",
      "name": "Atom O2 (O, Wyckoff 8h)",
      "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": [
       [
        0.275
       ],
       [
        0.225
       ],
       [
        0.0
       ],
       [
        6.6
       ]
      ],
      "standard_uncertainties": [
       [
        0.005
       ],
       [
        0.005
       ],
       [
        0.0
       ],
       [
        0.6000000000000001
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        false,
        true
       ],
       "reported_as": [
        "0.275(5)",
        "0.225(5)",
        "0",
        "6.6(6)"
       ]
      }
     },
     {
      "id": "str:bapr2cuti2o9.i4mcm.300k.iturbe2012#reliability",
      "name": "Rietveld reliability factors",
      "description": "As reported; no uncertainties",
      "quantities": [
       "chi2"
      ],
      "symbols": [
       "$\\chi^2$"
      ],
      "units": [
       "1"
      ],
      "values": [
       [
        2.8
       ]
      ],
      "standard_uncertainties": [
       [
        0.0
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        false
       ],
       "reported_as": [
        "2.8"
       ]
      }
     }
    ],
    "measurands": [
     "unit cell",
     "atomic coordinates",
     "displacement parameters"
    ],
    "source": {
     "id": "ref:bapr2cuti2o9.i4mcm.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:bapr2cuti2o9.i4mcm.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:bapr2cuti2o9.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:bapr2cuti2o9 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:bapr2cuti2o9.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:bapr2cuti2o9.i4mcm.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:bapr2cuti2o9.i4mcm.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": "fnd:bapr2cuti2o9.i4mcm.300k.iturbe2012.geometry",
  "status": "published",
  "evidence": [
   {
    "doc": "doc:thesis-03",
    "md_line": 2196,
    "table": "10.4",
    "status": "thesis-only",
    "cell": {
     "col": "BaPr2CuTi2O9"
    }
   }
  ],
  "atlas_schema_version": "0.1"
 }
}