{
 "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"
  }
 }
}