{
 "id": "fnd:capr2cuti2o9.pbnm.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 CaPr2CuTi2O9 at 300 K",
 "correct": true,
 "state": [
  {
   "name": "temperature",
   "description": "conditions of the refined structure",
   "quantity_value": {
    "id": "str:capr2cuti2o9.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": "fnd:capr2cuti2o9.pbnm.300k.iturbe2012.geometry#angles",
   "name": "Bond angles",
   "description": "",
   "quantities": [
    "a/Ln-O1(×1)(Å)",
    "a/Ln_-O2(×2)(Å)",
    "a/Ln-O2(×2)(Å)",
    "a/Ln-O>8short^a(Å)",
    "u/Ti-O1_ax(×2)(Å)",
    "u/Ti-O2_eq(×2)(Å)",
    "u/Ti-O2^′_eq(×2)(Å)",
    "u/Ti-O>(Å)",
    "O1_ax-Cu/Ti-O2_eq(^°)",
    "O1_ax-Cu/Ti-O2^′_eq(^°)",
    "O2_eq-Cu/Ti-O2^′_eq(^°)",
    "Cu/Ti-O1_ax-Cu/Ti(^°)",
    "Cu/Ti-O2_eq-Cu/Ti(^°)"
   ],
   "symbols": [
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    "$\\angle(a/Ln_-O2(×2)(Å))$",
    "$\\angle(a/Ln-O2(×2)(Å))$",
    "$\\angle(a/Ln-O>8short^a(Å))$",
    "$\\angle(u/Ti-O1_ax(×2)(Å))$",
    "$\\angle(u/Ti-O2_eq(×2)(Å))$",
    "$\\angle(u/Ti-O2^′_eq(×2)(Å))$",
    "$\\angle(u/Ti-O>(Å))$",
    "$\\angle(O1_ax-Cu/Ti-O2_eq(^°))$",
    "$\\angle(O1_ax-Cu/Ti-O2^′_eq(^°))$",
    "$\\angle(O2_eq-Cu/Ti-O2^′_eq(^°))$",
    "$\\angle(Cu/Ti-O1_ax-Cu/Ti(^°))$",
    "$\\angle(Cu/Ti-O2_eq-Cu/Ti(^°))$"
   ],
   "units": [
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°"
   ],
   "values": [
    [
     3.19
    ],
    [
     2.68
    ],
    [
     3.36
    ],
    [
     2.54
    ],
    [
     1.97
    ],
    [
     1.99
    ],
    [
     2.04
    ],
    [
     2.0
    ],
    [
     89.4
    ],
    [
     89.5
    ],
    [
     90.0
    ],
    [
     154.5
    ],
    [
     153.3
    ]
   ],
   "standard_uncertainties": [
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.02
    ],
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.30000000000000004
    ],
    [
     0.2
    ],
    [
     0.2
    ],
    [
     0.5
    ],
    [
     0.30000000000000004
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true
    ],
    "reported_as": [
     "3.19(1)",
     "2.68(1)",
     "3.36(1)",
     "2.54(2)",
     "1.97(1)",
     "1.99(1)",
     "2.04(1)",
     "2.00(1)",
     "89.4(3)",
     "89.5(2)",
     "90.0(2)",
     "154.5(5)",
     "153.3(3)"
    ]
   }
  }
 ],
 "measurands": [
  "bond lengths",
  "bond angles",
  "bond-valence sums"
 ],
 "source": {
  "id": "fnd:capr2cuti2o9.pbnm.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:capr2cuti2o9.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 CaPr2CuTi2O9 at 300 K, Pbnm",
    "correct": true,
    "state": [
     {
      "name": "temperature",
      "description": "conditions of the refined structure",
      "quantity_value": {
       "id": "str:capr2cuti2o9.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:capr2cuti2o9.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": [
       [
        5.4821
       ],
       [
        5.5942
       ],
       [
        7.6869
       ],
       [
        90.0
       ],
       [
        90.0
       ],
       [
        90.0
       ]
      ],
      "standard_uncertainties": [
       [
        0.0001
       ],
       [
        0.0001
       ],
       [
        0.0001
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        false,
        false,
        false
       ],
       "reported_as": [
        "5.4821(1)",
        "5.5942(1)",
        "7.6869(1)",
        "90",
        "90",
        "90"
       ]
      }
     },
     {
      "id": "str:capr2cuti2o9.pbnm.300k.iturbe2012#atom:Ca/Pr",
      "name": "Atom Ca/Pr (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": [
       [
        -0.0069
       ],
       [
        -0.0452
       ],
       [
        0.75
       ],
       [
        0.34
       ]
      ],
      "standard_uncertainties": [
       [
        0.0005
       ],
       [
        0.00030000000000000003
       ],
       [
        0.0
       ],
       [
        0.05
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        false,
        true
       ],
       "reported_as": [
        "-0.0069(5)",
        "-0.0452(3)",
        "0.75",
        "0.34(5)"
       ]
      }
     },
     {
      "id": "str:capr2cuti2o9.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:capr2cuti2o9.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": [
       [
        0.423
       ],
       [
        0.019
       ],
       [
        0.75
       ],
       [
        0.7
       ]
      ],
      "standard_uncertainties": [
       [
        0.003
       ],
       [
        0.002
       ],
       [
        0.0
       ],
       [
        0.2
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        false,
        true
       ],
       "reported_as": [
        "0.423(3)",
        "0.019(2)",
        "0.75",
        "0.7(2)"
       ]
      }
     },
     {
      "id": "str:capr2cuti2o9.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": [
       [
        0.203
       ],
       [
        0.789
       ],
       [
        0.459
       ],
       [
        0.7
       ]
      ],
      "standard_uncertainties": [
       [
        0.002
       ],
       [
        0.002
       ],
       [
        0.001
       ],
       [
        0.2
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "0.203(2)",
        "0.789(2)",
        "0.459(1)",
        "0.7(2)"
       ]
      }
     },
     {
      "id": "str:capr2cuti2o9.pbnm.300k.iturbe2012#reliability",
      "name": "Rietveld reliability factors",
      "description": "As reported; no uncertainties",
      "quantities": [
       "chi2"
      ],
      "symbols": [
       "$\\chi^2$"
      ],
      "units": [
       "1"
      ],
      "values": [
       [
        1.74
       ]
      ],
      "standard_uncertainties": [
       [
        0.0
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        false
       ],
       "reported_as": [
        "1.74"
       ]
      }
     }
    ],
    "measurands": [
     "unit cell",
     "atomic coordinates",
     "displacement parameters"
    ],
    "source": {
     "id": "ref:capr2cuti2o9.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:capr2cuti2o9.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:capr2cuti2o9.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:capr2cuti2o9 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:capr2cuti2o9.iturbe2012.npd.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:capr2cuti2o9.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:capr2cuti2o9.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": "fnd:capr2cuti2o9.pbnm.300k.iturbe2012.geometry",
  "status": "published",
  "evidence": [
   {
    "doc": "doc:thesis-03",
    "md_line": 2167,
    "table": "10.3",
    "status": "thesis-only",
    "cell": {
     "col": "CaPr2CuTi2O9"
    }
   }
  ],
  "atlas_schema_version": "0.1"
 }
}