{
 "id": "fnd:srlamgruo6.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 SrLaMgRuO6 at 300 K",
 "correct": true,
 "state": [
  {
   "name": "temperature",
   "description": "conditions of the refined structure",
   "quantity_value": {
    "id": "str:srlamgruo6.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": [
      false
     ],
     "reported_as": [
      "300"
     ]
    }
   }
  }
 ],
 "results": [
  {
   "id": "fnd:srlamgruo6.p21n.300k.iturbe2012.geometry#bonds",
   "name": "Bond lengths",
   "description": "",
   "quantities": [
    "M-O1(×2)",
    "M-O2(×2)",
    "M-O3(×2)",
    "Ru-O1(×2)",
    "Ru-O2(×2)",
    "Ru-O3(×2)",
    "O1-M-O2"
   ],
   "symbols": [
    "$d(M-O1(×2))$",
    "$d(M-O2(×2))$",
    "$d(M-O3(×2))$",
    "$d(Ru-O1(×2))$",
    "$d(Ru-O2(×2))$",
    "$d(Ru-O3(×2))$",
    "$d(O1-M-O2)$"
   ],
   "units": [
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å"
   ],
   "values": [
    [
     1.99
    ],
    [
     2.0
    ],
    [
     1.97
    ],
    [
     2.0
    ],
    [
     1.95
    ],
    [
     2.04
    ],
    [
     84.1
    ]
   ],
   "standard_uncertainties": [
    [
     0.04
    ],
    [
     0.04
    ],
    [
     0.06
    ],
    [
     0.04
    ],
    [
     0.04
    ],
    [
     0.06
    ],
    [
     0.5
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     true,
     true,
     true,
     true,
     true
    ],
    "reported_as": [
     "1.99(4)",
     "2.00(4)",
     "1.97(6)",
     "2.00(4)",
     "1.95(4)",
     "2.04(6)",
     "84.1(5)"
    ]
   }
  },
  {
   "id": "fnd:srlamgruo6.p21n.300k.iturbe2012.geometry#angles",
   "name": "Bond angles",
   "description": "",
   "quantities": [
    "O1-M-O3",
    "O2-M-O3",
    "O1-Ru-O2",
    "O1-Ru-O3",
    "O2-Ru-O3",
    "M-O1-Ru",
    "M-O2-Ru",
    "M-O3-Ru"
   ],
   "symbols": [
    "$\\angle(O1-M-O3)$",
    "$\\angle(O2-M-O3)$",
    "$\\angle(O1-Ru-O2)$",
    "$\\angle(O1-Ru-O3)$",
    "$\\angle(O2-Ru-O3)$",
    "$\\angle(M-O1-Ru)$",
    "$\\angle(M-O2-Ru)$",
    "$\\angle(M-O3-Ru)$"
   ],
   "units": [
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°"
   ],
   "values": [
    [
     91.0
    ],
    [
     87.1
    ],
    [
     97.4
    ],
    [
     92.3
    ],
    [
     87.0
    ],
    [
     160.1
    ],
    [
     170.1
    ],
    [
     158.1
    ]
   ],
   "standard_uncertainties": [
    [
     0.5
    ],
    [
     0.5
    ],
    [
     0.5
    ],
    [
     0.5
    ],
    [
     0.5
    ],
    [
     0.6000000000000001
    ],
    [
     0.7000000000000001
    ],
    [
     0.4
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true
    ],
    "reported_as": [
     "91.0(5)",
     "87.1(5)",
     "97.4(5)",
     "92.3(5)",
     "87.0(5)",
     "160.1(6)",
     "170.1(7)",
     "158.1(4)"
    ]
   }
  },
  {
   "id": "fnd:srlamgruo6.p21n.300k.iturbe2012.geometry#bvs",
   "name": "Bond-valence sums",
   "description": "",
   "quantities": [
    "M",
    "Ru"
   ],
   "symbols": [
    "$V(M)$",
    "$V(Ru)$"
   ],
   "units": [
    "1",
    "1"
   ],
   "values": [
    [
     2.7
    ],
    [
     4.6
    ]
   ],
   "standard_uncertainties": [
    [
     0.1
    ],
    [
     0.2
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true
    ],
    "reported_as": [
     "2.7(1)",
     "4.6(2)"
    ]
   }
  },
  {
   "id": "fnd:srlamgruo6.p21n.300k.iturbe2012.geometry#octahedron:MO6",
   "name": "Octahedron MO6",
   "description": "",
   "quantities": [
    "volume",
    "average_bond",
    "predicted_bond"
   ],
   "symbols": [
    "$volume$",
    "$average_bond$",
    "$predicted_bond$"
   ],
   "units": [
    "Å^3",
    "Å",
    "Å"
   ],
   "values": [
    [
     10.42
    ],
    [
     1.99
    ],
    [
     2.0995
    ]
   ],
   "standard_uncertainties": [
    [
     0.06
    ],
    [
     0.06
    ],
    [
     0.0
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     false
    ],
    "reported_as": [
     "10.42(6)",
     "1.99(6)",
     "2.0995"
    ]
   }
  },
  {
   "id": "fnd:srlamgruo6.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": [
    [
     10.51
    ],
    [
     2.0
    ],
    [
     1.9675
    ]
   ],
   "standard_uncertainties": [
    [
     0.05
    ],
    [
     0.06
    ],
    [
     0.0
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     false
    ],
    "reported_as": [
     "10.51(5)",
     "2.00(6)",
     "1.9675"
    ]
   }
  }
 ],
 "measurands": [
  "bond lengths",
  "bond angles",
  "bond-valence sums"
 ],
 "source": {
  "id": "fnd:srlamgruo6.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:srlamgruo6.p21n.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 SrLaMgRuO6 at 300 K, P2_1/n",
    "correct": true,
    "state": [
     {
      "name": "temperature",
      "description": "conditions of the refined structure",
      "quantity_value": {
       "id": "str:srlamgruo6.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": [
         false
        ],
        "reported_as": [
         "300"
        ]
       }
      }
     }
    ],
    "results": [
     {
      "id": "str:srlamgruo6.p21n.300k.iturbe2012#cell",
      "name": "Unit cell",
      "description": "Cell parameters, space group P2_1/n (No. 14)",
      "quantities": [
       "a",
       "b",
       "c",
       "alpha",
       "beta",
       "gamma"
      ],
      "symbols": [
       "$a$",
       "$b$",
       "$c$",
       "$\\alpha$",
       "$\\beta$",
       "$\\gamma$"
      ],
      "units": [
       "Å",
       "Å",
       "Å",
       "°",
       "°",
       "°"
      ],
      "values": [
       [
        5.583
       ],
       [
        5.555
       ],
       [
        7.871
       ],
       [
        90.0
       ],
       [
        90.04
       ],
       [
        90.0
       ]
      ],
      "standard_uncertainties": [
       [
        0.001
       ],
       [
        0.001
       ],
       [
        0.003
       ],
       [
        0.0
       ],
       [
        0.07
       ],
       [
        0.0
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        false,
        true,
        false
       ],
       "reported_as": [
        "5.583(1)",
        "5.555(1)",
        "7.871(3)",
        "90",
        "90.04(7)",
        "90"
       ]
      }
     },
     {
      "id": "str:srlamgruo6.p21n.300k.iturbe2012#volume",
      "name": "Cell volume",
      "description": "",
      "quantities": [
       "V"
      ],
      "symbols": [
       "$V$"
      ],
      "units": [
       "Å^3"
      ],
      "values": [
       [
        244.1
       ]
      ],
      "standard_uncertainties": [
       [
        0.1
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true
       ],
       "reported_as": [
        "244.1(1)"
       ]
      }
     },
     {
      "id": "str:srlamgruo6.p21n.300k.iturbe2012#atom:Ru",
      "name": "Atom Ru (Ru, Wyckoff 2a)",
      "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
       ],
       [
        0.0
       ],
       [
        0.5
       ]
      ],
      "standard_uncertainties": [
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.1
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        false,
        false,
        false,
        true
       ],
       "reported_as": [
        "0",
        "0",
        "0",
        "0.5(1)"
       ]
      }
     },
     {
      "id": "str:srlamgruo6.p21n.300k.iturbe2012#atom:Mg",
      "name": "Atom Mg (Mg, Wyckoff 2b)",
      "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
       ],
       [
        0.5
       ],
       [
        0.5
       ]
      ],
      "standard_uncertainties": [
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.1
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        false,
        false,
        false,
        true
       ],
       "reported_as": [
        "0",
        "0",
        "0.5",
        "0.5(1)"
       ]
      }
     },
     {
      "id": "str:srlamgruo6.p21n.300k.iturbe2012#atom:Sr/La",
      "name": "Atom Sr/La (Sr, Wyckoff 4e)",
      "description": "Fractional coordinates and isotropic displacement; occupancy 0.5/0.5",
      "quantities": [
       "x",
       "y",
       "z",
       "B_iso"
      ],
      "symbols": [
       "$x$",
       "$y$",
       "$z$",
       "$B_{\\mathrm{iso}}$"
      ],
      "units": [
       "1",
       "1",
       "1",
       "Å^2"
      ],
      "values": [
       [
        -0.001
       ],
       [
        0.487
       ],
       [
        0.757
       ],
       [
        1.0
       ]
      ],
      "standard_uncertainties": [
       [
        0.005
       ],
       [
        0.004
       ],
       [
        0.007
       ],
       [
        0.2
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "-0.001(5)",
        "0.487(4)",
        "0.757(7)",
        "1.0(2)"
       ]
      }
     },
     {
      "id": "str:srlamgruo6.p21n.300k.iturbe2012#atom:O1",
      "name": "Atom O1 (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": [
       "1",
       "1",
       "1",
       "Å^2"
      ],
      "values": [
       [
        -0.285
       ],
       [
        0.216
       ],
       [
        -0.027
       ],
       [
        1.2
       ]
      ],
      "standard_uncertainties": [
       [
        0.007
       ],
       [
        0.007
       ],
       [
        0.005
       ],
       [
        0.1
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "-0.285(7)",
        "0.216(7)",
        "-0.027(5)",
        "1.2(1)"
       ]
      }
     },
     {
      "id": "str:srlamgruo6.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": [
       "1",
       "1",
       "1",
       "Å^2"
      ],
      "values": [
       [
        -0.758
       ],
       [
        0.252
       ],
       [
        0.021
       ],
       [
        1.2
       ]
      ],
      "standard_uncertainties": [
       [
        0.007
       ],
       [
        0.007
       ],
       [
        0.005
       ],
       [
        0.1
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "-0.758(7)",
        "0.252(7)",
        "0.021(5)",
        "1.2(1)"
       ]
      }
     },
     {
      "id": "str:srlamgruo6.p21n.300k.iturbe2012#atom:O3",
      "name": "Atom O3 (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": [
       "1",
       "1",
       "1",
       "Å^2"
      ],
      "values": [
       [
        0.068
       ],
       [
        0.003
       ],
       [
        0.746
       ],
       [
        1.2
       ]
      ],
      "standard_uncertainties": [
       [
        0.005
       ],
       [
        0.006
       ],
       [
        0.007
       ],
       [
        0.1
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "0.068(5)",
        "0.003(6)",
        "0.746(7)",
        "1.2(1)"
       ]
      }
     },
     {
      "id": "str:srlamgruo6.p21n.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": [
       [
        3.77
       ],
       [
        4.85
       ],
       [
        13.01
       ],
       [
        9.8
       ]
      ],
      "standard_uncertainties": [
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        false,
        false,
        false,
        false
       ],
       "reported_as": [
        "3.77",
        "4.85",
        "13.01",
        "9.8"
       ]
      }
     }
    ],
    "measurands": [
     "unit cell",
     "atomic coordinates",
     "displacement parameters"
    ],
    "source": {
     "id": "ref:srlamgruo6.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:srlamgruo6.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": [
         false
        ],
        "reported_as": [
         "300"
        ]
       }
      }
     ],
     "input_quantities": [
      {
       "id": "dat:srlamgruo6.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:srlamgruo6 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:srlamgruo6.iturbe2012.npd.rt",
        "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"
       }
      }
     ]
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