{
 "id": "fnd:srprferuo6.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 SrPrFeRuO6 at 300 K",
 "correct": true,
 "state": [
  {
   "name": "temperature",
   "description": "conditions of the refined structure",
   "quantity_value": {
    "id": "str:srprferuo6.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:srprferuo6.pbnm.300k.iturbe2012.geometry#bonds",
   "name": "Bond lengths",
   "description": "",
   "quantities": [
    "Sr/Ln-O1(×1)",
    "Sr/Ln-O1(×1) #2",
    "Sr/Ln-O1(×1) #3",
    "Sr/Ln-O1(×1) #4",
    "Sr/Ln-O2(×2)",
    "Sr/Ln-O2(×2) #2",
    "Sr/Ln-O2(×2) #3",
    "Sr/Lnn-O2(×2)",
    "Sr/Ln-O2(×2)>_coord.9",
    "Fe/Ru-O1ax(×2)",
    "Fe/Ru-O2_eq(×2)",
    "Fe/Ru-O2^′_eq(×2)"
   ],
   "symbols": [
    "$d(Sr/Ln-O1(×1))$",
    "$d(Sr/Ln-O1(×1) #2)$",
    "$d(Sr/Ln-O1(×1) #3)$",
    "$d(Sr/Ln-O1(×1) #4)$",
    "$d(Sr/Ln-O2(×2))$",
    "$d(Sr/Ln-O2(×2) #2)$",
    "$d(Sr/Ln-O2(×2) #3)$",
    "$d(Sr/Lnn-O2(×2))$",
    "$d(Sr/Ln-O2(×2)>_coord.9)$",
    "$d(Fe/Ru-O1ax(×2))$",
    "$d(Fe/Ru-O2_eq(×2))$",
    "$d(Fe/Ru-O2^′_eq(×2))$"
   ],
   "units": [
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å"
   ],
   "values": [
    [
     2.621
    ],
    [
     2.995
    ],
    [
     2.347
    ],
    [
     3.213
    ],
    [
     3.161
    ],
    [
     2.525
    ],
    [
     2.741
    ],
    [
     2.71
    ],
    [
     2.66
    ],
    [
     2.009
    ],
    [
     1.989
    ],
    [
     1.984
    ]
   ],
   "standard_uncertainties": [
    [
     0.005
    ],
    [
     0.005
    ],
    [
     0.007
    ],
    [
     0.007
    ],
    [
     0.004
    ],
    [
     0.004
    ],
    [
     0.004
    ],
    [
     0.005
    ],
    [
     0.01
    ],
    [
     0.001
    ],
    [
     0.003
    ],
    [
     0.003
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true
    ],
    "reported_as": [
     "2.621(5)",
     "2.995(5)",
     "2.347(7)",
     "3.213(7)",
     "3.161(4)",
     "2.525(4)",
     "2.741(4)",
     "2.710(5)",
     "2.66(1)",
     "2.009(1)",
     "1.989(3)",
     "1.984(3)"
    ]
   }
  },
  {
   "id": "fnd:srprferuo6.pbnm.300k.iturbe2012.geometry#angles",
   "name": "Bond angles",
   "description": "",
   "quantities": [
    "O1_ax-Fe/Ru-O2_eq",
    "O1_ax-Fe/Ru-O2^′_eq",
    "O2_eq-Fe/Ru-O2^′_eq",
    "Fe/Ru-O1_ax-Ru/Fe",
    "Fe/Ru-O2_eq-Ru/Fe"
   ],
   "symbols": [
    "$\\angle(O1_ax-Fe/Ru-O2_eq)$",
    "$\\angle(O1_ax-Fe/Ru-O2^′_eq)$",
    "$\\angle(O2_eq-Fe/Ru-O2^′_eq)$",
    "$\\angle(Fe/Ru-O1_ax-Ru/Fe)$",
    "$\\angle(Fe/Ru-O2_eq-Ru/Fe)$"
   ],
   "units": [
    "°",
    "°",
    "°",
    "°",
    "°"
   ],
   "values": [
    [
     87.7
    ],
    [
     92.5
    ],
    [
     90.8
    ],
    [
     154.6
    ],
    [
     161.6
    ]
   ],
   "standard_uncertainties": [
    [
     0.1
    ],
    [
     0.1
    ],
    [
     0.1
    ],
    [
     0.2
    ],
    [
     0.2
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     true,
     true,
     true
    ],
    "reported_as": [
     "87.7(1)",
     "92.5(1)",
     "90.8(1)",
     "154.6(2)",
     "161.6(2)"
    ]
   }
  },
  {
   "id": "fnd:srprferuo6.pbnm.300k.iturbe2012.geometry#tilts",
   "name": "Octahedral tilt angles",
   "description": "",
   "quantities": [
    "ψ_[001]P",
    "φ_[110]P"
   ],
   "symbols": [
    "ψ_[001]P",
    "φ_[110]P"
   ],
   "units": [
    "°",
    "°"
   ],
   "values": [
    [
     6.37
    ],
    [
     12.71
    ]
   ],
   "standard_uncertainties": [
    [
     0.06
    ],
    [
     0.01
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true
    ],
    "reported_as": [
     "6.37(6)",
     "12.71(1)"
    ]
   }
  },
  {
   "id": "fnd:srprferuo6.pbnm.300k.iturbe2012.geometry#bvs",
   "name": "Bond-valence sums",
   "description": "",
   "quantities": [
    "Fe",
    "Ru"
   ],
   "symbols": [
    "$V(Fe)$",
    "$V(Ru)$"
   ],
   "units": [
    "1",
    "1"
   ],
   "values": [
    [
     3.18
    ],
    [
     3.9
    ]
   ],
   "standard_uncertainties": [
    [
     0.01
    ],
    [
     0.01
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true
    ],
    "reported_as": [
     "3.18(1)",
     "3.90(1)"
    ]
   }
  },
  {
   "id": "fnd:srprferuo6.pbnm.300k.iturbe2012.geometry#octahedron:octahedra",
   "name": "Octahedron octahedra",
   "description": "",
   "quantities": [
    "average_bond"
   ],
   "symbols": [
    "$average_bond$"
   ],
   "units": [
    "Å"
   ],
   "values": [
    [
     1.99
    ]
   ],
   "standard_uncertainties": [
    [
     0.01
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true
    ],
    "reported_as": [
     "1.99(1)"
    ]
   }
  }
 ],
 "measurands": [
  "bond lengths",
  "bond angles",
  "bond-valence sums"
 ],
 "source": {
  "id": "fnd:srprferuo6.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:srprferuo6.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 SrPrFeRuO6 at 300 K, Pbnm",
    "correct": true,
    "state": [
     {
      "name": "temperature",
      "description": "conditions of the refined structure",
      "quantity_value": {
       "id": "str:srprferuo6.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:srprferuo6.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": [
       [
        5.5477
       ],
       [
        5.5463
       ],
       [
        7.839
       ],
       [
        90.0
       ],
       [
        90.0
       ],
       [
        90.0
       ]
      ],
      "standard_uncertainties": [
       [
        0.0002
       ],
       [
        0.0002
       ],
       [
        0.0002
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        false,
        false,
        false
       ],
       "reported_as": [
        "5.5477(2)",
        "5.5463(2)",
        "7.8390(2)",
        "90",
        "90",
        "90"
       ]
      }
     },
     {
      "id": "str:srprferuo6.pbnm.300k.iturbe2012#volume",
      "name": "Cell volume",
      "description": "",
      "quantities": [
       "V"
      ],
      "symbols": [
       "$V$"
      ],
      "units": [
       "Å^3"
      ],
      "values": [
       [
        241.2
       ]
      ],
      "standard_uncertainties": [
       [
        0.02
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true
       ],
       "reported_as": [
        "241.20(2)"
       ]
      }
     },
     {
      "id": "str:srprferuo6.pbnm.300k.iturbe2012#atom:Sr/Ln",
      "name": "Atom Sr/Ln (Sr, Wyckoff 4c)",
      "description": "Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Sr/Ln)",
      "quantities": [
       "x",
       "y",
       "z",
       "B_iso"
      ],
      "symbols": [
       "$x$",
       "$y$",
       "$z$",
       "$B_{\\mathrm{iso}}$"
      ],
      "units": [
       "1",
       "1",
       "1",
       "Å^2"
      ],
      "values": [
       [
        0.001
       ],
       [
        -0.0245
       ],
       [
        0.25
       ],
       [
        0.56
       ]
      ],
      "standard_uncertainties": [
       [
        0.001
       ],
       [
        0.0005
       ],
       [
        0.0
       ],
       [
        0.03
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        false,
        true
       ],
       "reported_as": [
        "0.001(1)",
        "-0.0245(5)",
        "0.25",
        "0.56(3)"
       ]
      }
     },
     {
      "id": "str:srprferuo6.pbnm.300k.iturbe2012#atom:Fe/Ru",
      "name": "Atom Fe/Ru (Fe, Wyckoff 4a)",
      "description": "Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Fe/Ru); B_iso fixed",
      "quantities": [
       "x",
       "y",
       "z",
       "B_iso"
      ],
      "symbols": [
       "$x$",
       "$y$",
       "$z$",
       "$B_{\\mathrm{iso}}$"
      ],
      "units": [
       "1",
       "1",
       "1",
       "Å^2"
      ],
      "values": [
       [
        0.0
       ],
       [
        0.5
       ],
       [
        0.0
       ],
       [
        0.5
       ]
      ],
      "standard_uncertainties": [
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        false,
        false,
        false,
        false
       ],
       "reported_as": [
        "0",
        "0.5",
        "0",
        "0.5"
       ]
      }
     },
     {
      "id": "str:srprferuo6.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": [
       [
        -0.079
       ],
       [
        0.5096
       ],
       [
        0.25
       ],
       [
        0.81
       ]
      ],
      "standard_uncertainties": [
       [
        0.0005
       ],
       [
        0.0007
       ],
       [
        0.0
       ],
       [
        0.02
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        false,
        true
       ],
       "reported_as": [
        "-0.0790(5)",
        "0.5096(7)",
        "0.25",
        "0.81(2)"
       ]
      }
     },
     {
      "id": "str:srprferuo6.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": [
       [
        0.7223
       ],
       [
        0.2784
       ],
       [
        0.5291
       ],
       [
        0.81
       ]
      ],
      "standard_uncertainties": [
       [
        0.0005
       ],
       [
        0.0005
       ],
       [
        0.00030000000000000003
       ],
       [
        0.02
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "0.7223(5)",
        "0.2784(5)",
        "0.5291(3)",
        "0.81(2)"
       ]
      }
     },
     {
      "id": "str:srprferuo6.pbnm.300k.iturbe2012#reliability",
      "name": "Rietveld reliability factors",
      "description": "As reported; no uncertainties",
      "quantities": [
       "r_p",
       "r_wp",
       "r_exp",
       "r_bragg"
      ],
      "symbols": [
       "$R_p$",
       "$R_{wp}$",
       "$R_{exp}$",
       "$R_{Bragg}$"
      ],
      "units": [
       "%",
       "%",
       "%",
       "%"
      ],
      "values": [
       [
        3.84
       ],
       [
        4.88
       ],
       [
        3.81
       ],
       [
        4.7
       ]
      ],
      "standard_uncertainties": [
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        false,
        false,
        false,
        false
       ],
       "reported_as": [
        "3.84",
        "4.88",
        "3.81",
        "4.7"
       ]
      }
     }
    ],
    "measurands": [
     "unit cell",
     "atomic coordinates",
     "displacement parameters"
    ],
    "source": {
     "id": "ref:srprferuo6.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:srprferuo6.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:srprferuo6.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:srprferuo6 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:srprferuo6.iturbe2012.npd.rt",
        "status": "published",
        "evidence": [
         {
          "doc": "doc:thesis-03",
          "md_line": 1794,
          "table": "9.1",
          "status": "thesis-only",
          "cell": {
           "col": "SrPrFeRuO6"
          }
         }
        ],
        "atlas_schema_version": "0.1",
        "note": "raw pattern not yet attached; results are empty by design until data rescue"
       }
      }
     ]
    },
    "atlas": {
     "record_id": "str:srprferuo6.pbnm.300k.iturbe2012",
     "status": "published",
     "evidence": [
      {
       "doc": "doc:thesis-03",
       "md_line": 1794,
       "table": "9.1",
       "status": "thesis-only",
       "cell": {
        "col": "SrPrFeRuO6"
       }
      }
     ],
     "atlas_schema_version": "0.1",
     "refinement": {
      "record_id": "ref:srprferuo6.pbnm.300k.iturbe2012.all-modes",
      "status": "published",
      "evidence": [
       {
        "doc": "doc:thesis-03",
        "md_line": 1794,
        "table": "9.1",
        "status": "thesis-only",
        "cell": {
         "col": "SrPrFeRuO6"
        }
       }
      ],
      "atlas_schema_version": "0.1"
     }
    }
   }
  ]
 },
 "atlas": {
  "record_id": "fnd:srprferuo6.pbnm.300k.iturbe2012.geometry",
  "status": "published",
  "evidence": [
   {
    "doc": "doc:thesis-03",
    "md_line": 1827,
    "table": "9.2",
    "status": "thesis-only",
    "cell": {
     "col": "SrPrFeRuO6"
    }
   }
  ],
  "atlas_schema_version": "0.1"
 }
}