{
 "id": "fnd:srlaznruo6.p21n.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 SrLaZnRuO6 at 300 K",
 "correct": true,
 "state": [
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   "name": "temperature",
   "description": "conditions of the refined structure",
   "quantity_value": {
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    "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:srlaznruo6.p21n.300k.iturbe2012.geometry#bonds",
   "name": "Bond lengths",
   "description": "",
   "quantities": [
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    "M-O2(×2)",
    "M-O3(×2)",
    "Ru-O1(×2)",
    "Ru-O2(×2)",
    "Ru-O3(×2)",
    "O1-M-O2"
   ],
   "symbols": [
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    "$d(M-O2(×2))$",
    "$d(M-O3(×2))$",
    "$d(Ru-O1(×2))$",
    "$d(Ru-O2(×2))$",
    "$d(Ru-O3(×2))$",
    "$d(O1-M-O2)$"
   ],
   "units": [
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å"
   ],
   "values": [
    [
     2.048
    ],
    [
     2.069
    ],
    [
     2.034
    ],
    [
     1.954
    ],
    [
     1.972
    ],
    [
     1.985
    ],
    [
     93.8
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   ],
   "standard_uncertainties": [
    [
     0.006
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    [
     0.006
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    [
     0.006
    ],
    [
     0.006
    ],
    [
     0.009000000000000001
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    [
     0.2
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   ],
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     true,
     true,
     true,
     true,
     true,
     true
    ],
    "reported_as": [
     "2.048(6)",
     "2.069(6)",
     "2.034(9)",
     "1.954(6)",
     "1.972(6)",
     "1.985(9)",
     "93.8(2)"
    ]
   }
  },
  {
   "id": "fnd:srlaznruo6.p21n.300k.iturbe2012.geometry#angles",
   "name": "Bond angles",
   "description": "",
   "quantities": [
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    "O2-M-O3",
    "O1-Ru-O2",
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    "M-O3-Ru"
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   "symbols": [
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    "$\\angle(O1-Ru-O3)$",
    "$\\angle(O2-Ru-O3)$",
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    "$\\angle(M-O2-Ru)$",
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   "units": [
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°"
   ],
   "values": [
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     91.0
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    [
     90.3
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    [
     88.3
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    [
     91.0
    ],
    [
     91.2
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    [
     162.8
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    [
     156.6
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    [
     158.5
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   ],
   "standard_uncertainties": [
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     0.2
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    [
     0.2
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    [
     0.2
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     0.2
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    [
     0.2
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    [
     0.2
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    [
     0.2
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    [
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     true,
     true,
     true,
     true,
     true,
     true,
     true
    ],
    "reported_as": [
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     "90.3(2)",
     "88.3(2)",
     "91.0(2)",
     "91.2(2)",
     "162.8(2)",
     "156.6(2)",
     "158.5(1)"
    ]
   }
  },
  {
   "id": "fnd:srlaznruo6.p21n.300k.iturbe2012.geometry#bvs",
   "name": "Bond-valence sums",
   "description": "",
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    "Ru"
   ],
   "symbols": [
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    "$V(Ru)$"
   ],
   "units": [
    "1",
    "1"
   ],
   "values": [
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     2.36
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    [
     4.96
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   ],
   "standard_uncertainties": [
    [
     0.02
    ],
    [
     0.04
    ]
   ],
   "atlas": {
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     true,
     true
    ],
    "reported_as": [
     "2.36(2)",
     "4.96(4)"
    ]
   }
  },
  {
   "id": "fnd:srlaznruo6.p21n.300k.iturbe2012.geometry#octahedron:MO6",
   "name": "Octahedron MO6",
   "description": "",
   "quantities": [
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    "average_bond",
    "predicted_bond"
   ],
   "symbols": [
    "$volume$",
    "$average_bond$",
    "$predicted_bond$"
   ],
   "units": [
    "Å^3",
    "Å",
    "Å"
   ],
   "values": [
    [
     11.467
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    [
     2.05
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    [
     2.1105
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   ],
   "standard_uncertainties": [
    [
     0.002
    ],
    [
     0.009000000000000001
    ],
    [
     0.0
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     false
    ],
    "reported_as": [
     "11.467(2)",
     "2.050(9)",
     "2.1105"
    ]
   }
  },
  {
   "id": "fnd:srlaznruo6.p21n.300k.iturbe2012.geometry#octahedron:RuO6",
   "name": "Octahedron RuO6",
   "description": "",
   "quantities": [
    "volume",
    "average_bond",
    "predicted_bond"
   ],
   "symbols": [
    "$volume$",
    "$average_bond$",
    "$predicted_bond$"
   ],
   "units": [
    "Å^3",
    "Å",
    "Å"
   ],
   "values": [
    [
     10.195
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    [
     1.971
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    [
     1.9675
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   ],
   "standard_uncertainties": [
    [
     0.003
    ],
    [
     0.009000000000000001
    ],
    [
     0.0
    ]
   ],
   "atlas": {
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     true,
     true,
     false
    ],
    "reported_as": [
     "10.195(3)",
     "1.971(9)",
     "1.9675"
    ]
   }
  }
 ],
 "measurands": [
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  "bond angles",
  "bond-valence sums"
 ],
 "source": {
  "id": "fnd:srlaznruo6.p21n.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:srlaznruo6.p21n.300k.iturbe2012",
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      "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 SrLaZnRuO6 at 300 K, P2_1/n",
    "correct": true,
    "state": [
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      "name": "temperature",
      "description": "conditions of the refined structure",
      "quantity_value": {
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       ],
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       ],
       "units": [
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         300.0
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    ],
    "results": [
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       "c",
       "alpha",
       "beta",
       "gamma"
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      "symbols": [
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      ],
      "units": [
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       "Å",
       "Å",
       "°",
       "°",
       "°"
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        5.6036
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        true,
        true,
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        true,
        false
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       "reported_as": [
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        "90.051(6)",
        "90"
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      }
     },
     {
      "id": "str:srlaznruo6.p21n.300k.iturbe2012#volume",
      "name": "Cell volume",
      "description": "",
      "quantities": [
       "V"
      ],
      "symbols": [
       "$V$"
      ],
      "units": [
       "Å^3"
      ],
      "values": [
       [
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      ],
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       [
        0.01
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      ],
      "atlas": {
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       ],
       "reported_as": [
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      }
     },
     {
      "id": "str:srlaznruo6.p21n.300k.iturbe2012#atom:Ru",
      "name": "Atom Ru (Ru, Wyckoff 2a)",
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      ],
      "units": [
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       "1",
       "1",
       "Å^2"
      ],
      "values": [
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        0.0
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       [
        0.0
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       [
        0.0
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       [
        0.29
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      ],
      "standard_uncertainties": [
       [
        0.0
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       [
        0.0
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       [
        0.0
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       [
        0.02
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      ],
      "atlas": {
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        false,
        false,
        false,
        true
       ],
       "reported_as": [
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        "0",
        "0",
        "0.29(2)"
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      }
     },
     {
      "id": "str:srlaznruo6.p21n.300k.iturbe2012#atom:Zn",
      "name": "Atom Zn (Zn, Wyckoff 2b)",
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      "quantities": [
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       "y",
       "z",
       "B_iso"
      ],
      "symbols": [
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       "$y$",
       "$z$",
       "$B_{\\mathrm{iso}}$"
      ],
      "units": [
       "1",
       "1",
       "1",
       "Å^2"
      ],
      "values": [
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        0.0
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       [
        0.0
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       [
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       [
        0.29
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      ],
      "standard_uncertainties": [
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
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      ],
      "atlas": {
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        false,
        false,
        true
       ],
       "reported_as": [
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        "0",
        "0.5",
        "0.29(2)"
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      }
     },
     {
      "id": "str:srlaznruo6.p21n.300k.iturbe2012#atom:Sr/La",
      "name": "Atom Sr/La (Sr, Wyckoff 4e)",
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      "quantities": [
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       "y",
       "z",
       "B_iso"
      ],
      "symbols": [
       "$x$",
       "$y$",
       "$z$",
       "$B_{\\mathrm{iso}}$"
      ],
      "units": [
       "1",
       "1",
       "1",
       "Å^2"
      ],
      "values": [
       [
        -0.0034
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       [
        0.4746
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       [
        0.752
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       [
        0.69
       ]
      ],
      "standard_uncertainties": [
       [
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       [
        0.00030000000000000003
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       [
        0.001
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       [
        0.03
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      ],
      "atlas": {
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        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "-0.0034(6)",
        "0.4746(3)",
        "0.752(1)",
        "0.69(3)"
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      }
     },
     {
      "id": "str:srlaznruo6.p21n.300k.iturbe2012#atom:O1",
      "name": "Atom O1 (O, Wyckoff 4e)",
      "description": "Fractional coordinates and isotropic displacement; occupancy 1",
      "quantities": [
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       "z",
       "B_iso"
      ],
      "symbols": [
       "$x$",
       "$y$",
       "$z$",
       "$B_{\\mathrm{iso}}$"
      ],
      "units": [
       "1",
       "1",
       "1",
       "Å^2"
      ],
      "values": [
       [
        -0.268
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       [
        0.22
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       [
        -0.0294
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       [
        0.78
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      ],
      "standard_uncertainties": [
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        0.001
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       [
        0.001
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       [
        0.0007
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       [
        0.02
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      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "-0.268(1)",
        "0.220(1)",
        "-0.0294(7)",
        "0.78(2)"
       ]
      }
     },
     {
      "id": "str:srlaznruo6.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": [
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       "1",
       "1",
       "Å^2"
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        -0.792
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       [
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       [
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       [
        0.78
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      "standard_uncertainties": [
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       [
        0.001
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       [
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       [
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      ],
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        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "-0.792(1)",
        "0.280(1)",
        "0.0371(7)",
        "0.78(2)"
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      }
     },
     {
      "id": "str:srlaznruo6.p21n.300k.iturbe2012#atom:O3",
      "name": "Atom O3 (O, Wyckoff 4e)",
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      "quantities": [
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      "symbols": [
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       "$y$",
       "$z$",
       "$B_{\\mathrm{iso}}$"
      ],
      "units": [
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       "1",
       "1",
       "Å^2"
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      "values": [
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       [
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       [
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       [
        0.78
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       [
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      ],
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        true,
        true,
        true
       ],
       "reported_as": [
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        "0.0063(5)",
        "0.753(1)",
        "0.78(2)"
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      }
     },
     {
      "id": "str:srlaznruo6.p21n.300k.iturbe2012#reliability",
      "name": "Rietveld reliability factors",
      "description": "As reported; no uncertainties",
      "quantities": [
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       "r_wp",
       "r_exp",
       "r_bragg"
      ],
      "symbols": [
       "$R_p$",
       "$R_{wp}$",
       "$R_{exp}$",
       "$R_{Bragg}$"
      ],
      "units": [
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       "%",
       "%",
       "%"
      ],
      "values": [
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        3.32
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       [
        4.55
       ],
       [
        5.45
       ],
       [
        3.48
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      ],
      "standard_uncertainties": [
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        0.0
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       [
        0.0
       ],
       [
        0.0
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       [
        0.0
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      ],
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        false,
        false,
        false
       ],
       "reported_as": [
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        "5.45",
        "3.48"
       ]
      }
     }
    ],
    "measurands": [
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     "atomic coordinates",
     "displacement parameters"
    ],
    "source": {
     "id": "ref:srlaznruo6.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:srlaznruo6.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": [
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        ],
        "reported_as": [
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       }
      }
     ],
     "input_quantities": [
      {
       "id": "dat:srlaznruo6.iturbe2012.npd.rt",
       "changelog": [
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         "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:srlaznruo6 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)",
       "correct": true,
       "state": [],
       "results": [],
       "measurands": [
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       ],
       "source": {
        "id": "ins:ill-d2b",
        "name": "D2B high-resolution neutron powder diffractometer",
        "description": "",
        "model": "powder diffraction",
        "influence_quantities": [],
        "input_quantities": []
       },
       "atlas": {
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        "status": "published",
        "evidence": [
         {
          "doc": "doc:thesis-03",
          "md_line": 1517,
          "table": "7.2",
          "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:srlaznruo6.p21n.300k.iturbe2012",
     "status": "published",
     "evidence": [
      {
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       "md_line": 1517,
       "table": "7.2",
       "status": "thesis-only"
      }
     ],
     "atlas_schema_version": "0.1",
     "refinement": {
      "record_id": "ref:srlaznruo6.p21n.300k.iturbe2012.all-modes",
      "status": "published",
      "evidence": [
       {
        "doc": "doc:thesis-03",
        "md_line": 1517,
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       }
      ],
      "atlas_schema_version": "0.1"
     }
    }
   }
  ]
 },
 "atlas": {
  "record_id": "fnd:srlaznruo6.p21n.300k.iturbe2012.geometry",
  "status": "published",
  "evidence": [
   {
    "doc": "doc:thesis-03",
    "md_line": 1542,
    "table": "7.3",
    "status": "thesis-only",
    "cell": {
     "col": "SrLaZnRuO6"
    }
   }
  ],
  "atlas_schema_version": "0.1"
 }
}