{
 "id": "str:srndmgruo6.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 SrNdMgRuO6 at 300 K, P2_1/n",
 "correct": true,
 "state": [
  {
   "name": "temperature",
   "description": "conditions of the refined structure",
   "quantity_value": {
    "id": "str:srndmgruo6.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:srndmgruo6.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": [
    [
     5.5434
    ],
    [
     5.5537
    ],
    [
     7.8361
    ],
    [
     90.0
    ],
    [
     90.052
    ],
    [
     90.0
    ]
   ],
   "standard_uncertainties": [
    [
     0.0002
    ],
    [
     0.0002
    ],
    [
     0.00030000000000000003
    ],
    [
     0.0
    ],
    [
     0.006
    ],
    [
     0.0
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     true,
     false,
     true,
     false
    ],
    "reported_as": [
     "5.5434(2)",
     "5.5537(2)",
     "7.8361(3)",
     "90",
     "90.052(6)",
     "90"
    ]
   }
  },
  {
   "id": "str:srndmgruo6.p21n.300k.iturbe2012#volume",
   "name": "Cell volume",
   "description": "",
   "quantities": [
    "V"
   ],
   "symbols": [
    "$V$"
   ],
   "units": [
    "Å^3"
   ],
   "values": [
    [
     241.24
    ]
   ],
   "standard_uncertainties": [
    [
     0.01
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true
    ],
    "reported_as": [
     "241.24(1)"
    ]
   }
  },
  {
   "id": "str:srndmgruo6.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": [
    "x",
    "y",
    "z",
    "B_iso"
   ],
   "symbols": [
    "$x$",
    "$y$",
    "$z$",
    "$B_{\\mathrm{iso}}$"
   ],
   "units": [
    "1",
    "1",
    "1",
    "Å^2"
   ],
   "values": [
    [
     -0.0063
    ],
    [
     0.4729
    ],
    [
     0.75
    ],
    [
     0.31
    ]
   ],
   "standard_uncertainties": [
    [
     0.0008
    ],
    [
     0.00030000000000000003
    ],
    [
     0.001
    ],
    [
     0.02
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     true,
     true
    ],
    "reported_as": [
     "-0.0063(8)",
     "0.4729(3)",
     "0.750(1)",
     "0.31(2)"
    ]
   }
  },
  {
   "id": "str:srndmgruo6.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": [
    [
     -0.287
    ],
    [
     0.205
    ],
    [
     -0.0386
    ],
    [
     0.65
    ]
   ],
   "standard_uncertainties": [
    [
     0.001
    ],
    [
     0.001
    ],
    [
     0.0007
    ],
    [
     0.02
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     true,
     true
    ],
    "reported_as": [
     "-0.287(1)",
     "0.205(1)",
     "-0.0386(7)",
     "0.65(2)"
    ]
   }
  },
  {
   "id": "str:srndmgruo6.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": [
    [
     -0.776
    ],
    [
     0.275
    ],
    [
     0.0293
    ],
    [
     0.65
    ]
   ],
   "standard_uncertainties": [
    [
     0.001
    ],
    [
     0.001
    ],
    [
     0.0007
    ],
    [
     0.02
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     true,
     true
    ],
    "reported_as": [
     "-0.776(1)",
     "0.275(1)",
     "0.0293(7)",
     "0.65(2)"
    ]
   }
  },
  {
   "id": "str:srndmgruo6.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": [
    [
     0.0721
    ],
    [
     0.009
    ],
    [
     0.754
    ],
    [
     0.65
    ]
   ],
   "standard_uncertainties": [
    [
     0.0006000000000000001
    ],
    [
     0.0005
    ],
    [
     0.001
    ],
    [
     0.02
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     true,
     true
    ],
    "reported_as": [
     "0.0721(6)",
     "0.0090(5)",
     "0.754(1)",
     "0.65(2)"
    ]
   }
  },
  {
   "id": "str:srndmgruo6.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
    ],
    [
     0.0
    ],
    [
     0.0
    ],
    [
     0.0
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     false,
     false,
     false,
     false
    ],
    "reported_as": [
     "0",
     "0",
     "0",
     "0.5"
    ]
   }
  },
  {
   "id": "str:srndmgruo6.p21n.300k.iturbe2012#atom:Mg",
   "name": "Atom Mg (Mg, 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": [
    [
     0.0
    ],
    [
     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",
     "0",
     "0",
     "0.5"
    ]
   }
  },
  {
   "id": "str:srndmgruo6.p21n.300k.iturbe2012#reliability",
   "name": "Rietveld reliability factors",
   "description": "As reported; no uncertainties",
   "quantities": [
    "r_p",
    "r_wp",
    "r_exp",
    "r_bragg",
    "chi2"
   ],
   "symbols": [
    "$R_p$",
    "$R_{wp}$",
    "$R_{exp}$",
    "$R_{Bragg}$",
    "$\\chi^2$"
   ],
   "units": [
    "%",
    "%",
    "%",
    "%",
    "1"
   ],
   "values": [
    [
     4.48
    ],
    [
     5.74
    ],
    [
     2.51
    ],
    [
     8.32
    ],
    [
     5.23
    ]
   ],
   "standard_uncertainties": [
    [
     0.0
    ],
    [
     0.0
    ],
    [
     0.0
    ],
    [
     0.0
    ],
    [
     0.0
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     false,
     false,
     false,
     false,
     false
    ],
    "reported_as": [
     "4.48",
     "5.74",
     "2.51",
     "8.32",
     "5.23"
    ]
   }
  }
 ],
 "measurands": [
  "unit cell",
  "atomic coordinates",
  "displacement parameters"
 ],
 "source": {
  "id": "ref:srndmgruo6.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:srndmgruo6.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:srndmgruo6.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:srndmgruo6 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:srndmgruo6.iturbe2012.npd.rt",
     "status": "published",
     "evidence": [
      {
       "doc": "doc:thesis-03",
       "md_line": 950,
       "table": "5.1",
       "status": "thesis-only",
       "cell": {
        "col": "SrNdMgRuO6"
       }
      }
     ],
     "atlas_schema_version": "0.1",
     "note": "raw pattern not yet attached; results are empty by design until data rescue"
    }
   }
  ]
 },
 "atlas": {
  "record_id": "str:srndmgruo6.p21n.300k.iturbe2012",
  "status": "published",
  "evidence": [
   {
    "doc": "doc:thesis-03",
    "md_line": 950,
    "table": "5.1",
    "status": "thesis-only",
    "cell": {
     "col": "SrNdMgRuO6"
    }
   }
  ],
  "atlas_schema_version": "0.1",
  "refinement": {
   "record_id": "ref:srndmgruo6.p21n.300k.iturbe2012.all-modes",
   "status": "published",
   "evidence": [
    {
     "doc": "doc:thesis-03",
     "md_line": 950,
     "table": "5.1",
     "status": "thesis-only",
     "cell": {
      "col": "SrNdMgRuO6"
     }
    }
   ],
   "atlas_schema_version": "0.1"
  }
 }
}