{
 "id": "fnd:srndznruo6.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 SrNdZnRuO6 at 300 K",
 "correct": true,
 "state": [
  {
   "name": "temperature",
   "description": "conditions of the refined structure",
   "quantity_value": {
    "id": "str:srndznruo6.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:srndznruo6.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)"
   ],
   "symbols": [
    "$d(M-O1(×2))$",
    "$d(M-O2(×2))$",
    "$d(M-O3(×2))$",
    "$d(Ru-O1(×2))$",
    "$d(Ru-O2(×2))$",
    "$d(Ru-O3(×2))$"
   ],
   "units": [
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å"
   ],
   "values": [
    [
     2.031
    ],
    [
     2.042
    ],
    [
     2.073
    ],
    [
     1.981
    ],
    [
     2.016
    ],
    [
     1.951
    ]
   ],
   "standard_uncertainties": [
    [
     0.004
    ],
    [
     0.004
    ],
    [
     0.006
    ],
    [
     0.004
    ],
    [
     0.004
    ],
    [
     0.006
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     true,
     true,
     true,
     true
    ],
    "reported_as": [
     "2.031(4)",
     "2.042(4)",
     "2.073(6)",
     "1.981(4)",
     "2.016(4)",
     "1.951(6)"
    ]
   }
  },
  {
   "id": "fnd:srndznruo6.p21n.300k.iturbe2012.geometry#angles",
   "name": "Bond angles",
   "description": "",
   "quantities": [
    "O1-M-O2",
    "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": [
    "$\\angle(O1-M-O2)$",
    "$\\angle(O1-M-O3)$",
    "$\\angle(O2-M-O3)$",
    "$\\angle(O1-Ru-O2)$",
    "$\\angle(O1-Ru-O3)$",
    "$\\angle(O2-Ru-O3)$",
    "$\\angle(M-O1-Ru)$",
    "$\\angle(M-O2-Ru)$",
    "$\\angle(M-O3-Ru)$"
   ],
   "units": [
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°"
   ],
   "values": [
    [
     94.4
    ],
    [
     90.7
    ],
    [
     90.4
    ],
    [
     87.4
    ],
    [
     90.2
    ],
    [
     90.2
    ],
    [
     158.7
    ],
    [
     152.6
    ],
    [
     155.6
    ]
   ],
   "standard_uncertainties": [
    [
     0.30000000000000004
    ],
    [
     0.1
    ],
    [
     0.30000000000000004
    ],
    [
     0.30000000000000004
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    [
     0.1
    ],
    [
     0.30000000000000004
    ],
    [
     0.2
    ],
    [
     0.4
    ],
    [
     0.2
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true
    ],
    "reported_as": [
     "94.4(3)",
     "90.7(1)",
     "90.4(3)",
     "87.4(3)",
     "90.2(1)",
     "90.2(3)",
     "158.7(2)",
     "152.6(4)",
     "155.6(2)"
    ]
   }
  },
  {
   "id": "fnd:srndznruo6.p21n.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": [
    [
     7.0
    ],
    [
     12.6
    ]
   ],
   "standard_uncertainties": [
    [
     0.09
    ],
    [
     0.2
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true
    ],
    "reported_as": [
     "7.00(9)",
     "12.6(2)"
    ]
   }
  },
  {
   "id": "fnd:srndznruo6.p21n.300k.iturbe2012.geometry#bvs",
   "name": "Bond-valence sums",
   "description": "",
   "quantities": [
    "M",
    "Ru"
   ],
   "symbols": [
    "$V(M)$",
    "$V(Ru)$"
   ],
   "units": [
    "1",
    "1"
   ],
   "values": [
    [
     2.37
    ],
    [
     4.82
    ]
   ],
   "standard_uncertainties": [
    [
     0.01
    ],
    [
     0.03
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true
    ],
    "reported_as": [
     "2.37(1)",
     "4.82(3)"
    ]
   }
  },
  {
   "id": "fnd:srndznruo6.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": [
    [
     11.43
    ],
    [
     2.049
    ],
    [
     2.1105
    ]
   ],
   "standard_uncertainties": [
    [
     0.01
    ],
    [
     0.002
    ],
    [
     0.0
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     false
    ],
    "reported_as": [
     "11.43(1)",
     "2.049(2)",
     "2.1105"
    ]
   }
  },
  {
   "id": "fnd:srndznruo6.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": [
    [
     10.37
    ],
    [
     1.982
    ],
    [
     1.9675
    ]
   ],
   "standard_uncertainties": [
    [
     0.01
    ],
    [
     0.002
    ],
    [
     0.0
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     false
    ],
    "reported_as": [
     "10.37(1)",
     "1.982(2)",
     "1.9675"
    ]
   }
  }
 ],
 "measurands": [
  "bond lengths",
  "bond angles",
  "bond-valence sums"
 ],
 "source": {
  "id": "fnd:srndznruo6.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:srndznruo6.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 SrNdZnRuO6 at 300 K, P2_1/n",
    "correct": true,
    "state": [
     {
      "name": "temperature",
      "description": "conditions of the refined structure",
      "quantity_value": {
       "id": "str:srndznruo6.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:srndznruo6.p21n.300k.iturbe2012#cell",
      "name": "Unit cell",
      "description": "Cell parameters, space group P2_1/n (No. 14)",
      "quantities": [
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       "b",
       "c",
       "alpha",
       "beta",
       "gamma"
      ],
      "symbols": [
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       "$b$",
       "$c$",
       "$\\alpha$",
       "$\\beta$",
       "$\\gamma$"
      ],
      "units": [
       "Å",
       "Å",
       "Å",
       "°",
       "°",
       "°"
      ],
      "values": [
       [
        5.557
       ],
       [
        5.5932
       ],
       [
        7.8647
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        90.0
       ],
       [
        90.013
       ],
       [
        90.0
       ]
      ],
      "standard_uncertainties": [
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        0.0001
       ],
       [
        0.0001
       ],
       [
        0.0002
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       [
        0.0
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       [
        0.008
       ],
       [
        0.0
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        false,
        true,
        false
       ],
       "reported_as": [
        "5.5570(1)",
        "5.5932(1)",
        "7.8647(2)",
        "90",
        "90.013(8)",
        "90"
       ]
      }
     },
     {
      "id": "str:srndznruo6.p21n.300k.iturbe2012#volume",
      "name": "Cell volume",
      "description": "",
      "quantities": [
       "V"
      ],
      "symbols": [
       "$V$"
      ],
      "units": [
       "Å^3"
      ],
      "values": [
       [
        244.45
       ]
      ],
      "standard_uncertainties": [
       [
        0.01
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true
       ],
       "reported_as": [
        "244.45(1)"
       ]
      }
     },
     {
      "id": "str:srndznruo6.p21n.300k.iturbe2012#atom:Sr/Nd",
      "name": "Atom Sr/Nd (Sr, Wyckoff 4e)",
      "description": "Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Sr/Nd)",
      "quantities": [
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       "y",
       "z",
       "B_iso"
      ],
      "symbols": [
       "$x$",
       "$y$",
       "$z$",
       "$B_{\\mathrm{iso}}$"
      ],
      "units": [
       "1",
       "1",
       "1",
       "Å^2"
      ],
      "values": [
       [
        -0.0066
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       [
        0.4645
       ],
       [
        0.75
       ],
       [
        0.27
       ]
      ],
      "standard_uncertainties": [
       [
        0.0005
       ],
       [
        0.0002
       ],
       [
        0.001
       ],
       [
        0.02
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "-0.0066(5)",
        "0.4645(2)",
        "0.750(1)",
        "0.27(2)"
       ]
      }
     },
     {
      "id": "str:srndznruo6.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": [
       [
        -0.2771
       ],
       [
        0.2168
       ],
       [
        -0.0362
       ],
       [
        0.71
       ]
      ],
      "standard_uncertainties": [
       [
        0.0007
       ],
       [
        0.0007
       ],
       [
        0.0007
       ],
       [
        0.02
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "-0.2771(7)",
        "0.2168(7)",
        "-0.0362(7)",
        "0.71(2)"
       ]
      }
     },
     {
      "id": "str:srndznruo6.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": [
       [
        -0.7982
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       [
        0.2942
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       [
        0.04
       ],
       [
        0.71
       ]
      ],
      "standard_uncertainties": [
       [
        0.0007
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       [
        0.0007
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       [
        0.0007
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       [
        0.02
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      ],
      "atlas": {
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        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "-0.7982(7)",
        "0.2942(7)",
        "0.0400(7)",
        "0.71(2)"
       ]
      }
     },
     {
      "id": "str:srndznruo6.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": [
       [
        0.0753
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       [
        0.0128
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       [
        0.758
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       [
        0.71
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      ],
      "standard_uncertainties": [
       [
        0.0004
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       [
        0.00030000000000000003
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       [
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       [
        0.02
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      ],
      "atlas": {
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        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "0.0753(4)",
        "0.0128(3)",
        "0.7580(8)",
        "0.71(2)"
       ]
      }
     },
     {
      "id": "str:srndznruo6.p21n.300k.iturbe2012#atom:Ru",
      "name": "Atom Ru (Ru, Wyckoff 2a)",
      "description": "Fractional coordinates and isotropic displacement; occupancy 1; 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
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.5
       ]
      ],
      "standard_uncertainties": [
       [
        0.0
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       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
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      ],
      "atlas": {
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        false,
        false,
        false,
        false
       ],
       "reported_as": [
        "0",
        "0",
        "0",
        "0.5"
       ]
      }
     },
     {
      "id": "str:srndznruo6.p21n.300k.iturbe2012#atom:Zn",
      "name": "Atom Zn (Zn, Wyckoff 2b)",
      "description": "Fractional coordinates and isotropic displacement; occupancy 1; B_iso fixed",
      "quantities": [
       "x",
       "y",
       "z",
       "B_iso"
      ],
      "symbols": [
       "$x$",
       "$y$",
       "$z$",
       "$B_{\\mathrm{iso}}$"
      ],
      "units": [
       "1",
       "1",
       "1",
       "Å^2"
      ],
      "values": [
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        0.0
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       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.5
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      ],
      "standard_uncertainties": [
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        0.0
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       [
        0.0
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       [
        0.0
       ],
       [
        0.0
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      ],
      "atlas": {
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        false,
        false,
        false
       ],
       "reported_as": [
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        "0",
        "0.5"
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      }
     },
     {
      "id": "str:srndznruo6.p21n.300k.iturbe2012#reliability",
      "name": "Rietveld reliability factors",
      "description": "As reported; no uncertainties",
      "quantities": [
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       "r_wp",
       "r_exp",
       "r_bragg",
       "chi2"
      ],
      "symbols": [
       "$R_p$",
       "$R_{wp}$",
       "$R_{exp}$",
       "$R_{Bragg}$",
       "$\\chi^2$"
      ],
      "units": [
       "%",
       "%",
       "%",
       "%",
       "1"
      ],
      "values": [
       [
        3.82
       ],
       [
        4.77
       ],
       [
        2.36
       ],
       [
        6.33
       ],
       [
        4.08
       ]
      ],
      "standard_uncertainties": [
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ]
      ],
      "atlas": {
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        false,
        false,
        false,
        false,
        false
       ],
       "reported_as": [
        "3.82",
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        "2.36",
        "6.33",
        "4.08"
       ]
      }
     }
    ],
    "measurands": [
     "unit cell",
     "atomic coordinates",
     "displacement parameters"
    ],
    "source": {
     "id": "ref:srndznruo6.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:srndznruo6.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:srndznruo6.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:srndznruo6 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:srndznruo6.iturbe2012.npd.rt",
        "status": "published",
        "evidence": [
         {
          "doc": "doc:thesis-03",
          "md_line": 950,
          "table": "5.1",
          "status": "thesis-only",
          "cell": {
           "col": "SrNdZnRuO6"
          }
         }
        ],
        "atlas_schema_version": "0.1",
        "note": "raw pattern not yet attached; results are empty by design until data rescue"
       }
      }
     ]
    },
    "atlas": {
     "record_id": "str:srndznruo6.p21n.300k.iturbe2012",
     "status": "published",
     "evidence": [
      {
       "doc": "doc:thesis-03",
       "md_line": 950,
       "table": "5.1",
       "status": "thesis-only",
       "cell": {
        "col": "SrNdZnRuO6"
       }
      }
     ],
     "atlas_schema_version": "0.1",
     "refinement": {
      "record_id": "ref:srndznruo6.p21n.300k.iturbe2012.all-modes",
      "status": "published",
      "evidence": [
       {
        "doc": "doc:thesis-03",
        "md_line": 950,
        "table": "5.1",
        "status": "thesis-only",
        "cell": {
         "col": "SrNdZnRuO6"
        }
       }
      ],
      "atlas_schema_version": "0.1"
     }
    }
   }
  ]
 },
 "atlas": {
  "record_id": "fnd:srndznruo6.p21n.300k.iturbe2012.geometry",
  "status": "published",
  "evidence": [
   {
    "doc": "doc:thesis-03",
    "md_line": 998,
    "table": "5.2",
    "status": "thesis-only",
    "cell": {
     "col": "Zn"
    }
   }
  ],
  "atlas_schema_version": "0.1"
 }
}