{
 "id": "fnd:srprmgruo6.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 SrPrMgRuO6 at 300 K",
 "correct": true,
 "state": [
  {
   "name": "temperature",
   "description": "conditions of the refined structure",
   "quantity_value": {
    "id": "str:srprmgruo6.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:srprmgruo6.p21n.300k.iturbe2012.geometry#bonds",
   "name": "Bond lengths",
   "description": "",
   "quantities": [
    "Sr/Pr-O1",
    "Sr/Pr-O1 #2",
    "Sr/Pr-O1 #3",
    "Sr/Pr-O1 #4",
    "Sr/Pr-O2",
    "Sr/Pr-O2 #2",
    "Sr/Pr-O2 #3",
    "Sr/Pr-O2 #4",
    "Sr/Pr-O3",
    "Sr/Pr-O3 #2",
    "Sr/Pr-O3 #3",
    "Sr/Pr-O3 #4",
    "M-O1(×2)",
    "M-O2(×2)",
    "M-O3(×2)",
    "Ru-O1(×2)",
    "Ru-O2(×2)",
    "Ru-O3(×2)"
   ],
   "symbols": [
    "$d(Sr/Pr-O1)$",
    "$d(Sr/Pr-O1 #2)$",
    "$d(Sr/Pr-O1 #3)$",
    "$d(Sr/Pr-O1 #4)$",
    "$d(Sr/Pr-O2)$",
    "$d(Sr/Pr-O2 #2)$",
    "$d(Sr/Pr-O2 #3)$",
    "$d(Sr/Pr-O2 #4)$",
    "$d(Sr/Pr-O3)$",
    "$d(Sr/Pr-O3 #2)$",
    "$d(Sr/Pr-O3 #3)$",
    "$d(Sr/Pr-O3 #4)$",
    "$d(M-O1(×2))$",
    "$d(M-O2(×2))$",
    "$d(M-O3(×2))$",
    "$d(Ru-O1(×2))$",
    "$d(Ru-O2(×2))$",
    "$d(Ru-O3(×2))$"
   ],
   "units": [
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å",
    "Å"
   ],
   "values": [
    [
     2.49
    ],
    [
     2.67
    ],
    [
     2.79
    ],
    [
     3.2
    ],
    [
     2.43
    ],
    [
     2.74
    ],
    [
     2.74
    ],
    [
     3.26
    ],
    [
     2.48
    ],
    [
     2.63
    ],
    [
     2.98
    ],
    [
     3.1
    ],
    [
     2.019
    ],
    [
     2.041
    ],
    [
     2.0
    ],
    [
     1.965
    ],
    [
     1.971
    ],
    [
     1.99
    ]
   ],
   "standard_uncertainties": [
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.01
    ],
    [
     0.007
    ],
    [
     0.007
    ],
    [
     0.01
    ],
    [
     0.007
    ],
    [
     0.007
    ],
    [
     0.01
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true
    ],
    "reported_as": [
     "2.49(1)",
     "2.67(1)",
     "2.79(1)",
     "3.20(1)",
     "2.43(1)",
     "2.74(1)",
     "2.74(1)",
     "3.26(1)",
     "2.48(1)",
     "2.63(1)",
     "2.98(1)",
     "3.10(1)",
     "2.019(7)",
     "2.041(7)",
     "2.00(1)",
     "1.965(7)",
     "1.971(7)",
     "1.99(1)"
    ]
   }
  },
  {
   "id": "fnd:srprmgruo6.p21n.300k.iturbe2012.geometry#angles",
   "name": "Bond angles",
   "description": "",
   "quantities": [
    "O1-M-O2",
    "O1-M-O3",
    "O2-M-O3",
    "mean O-M-O",
    "O1-Ru-O2",
    "O1-Ru-O3",
    "O2-Ru-O3",
    "mean O-Ru-O",
    "M-O1-Ru",
    "M-02-Ru",
    "M-03-Ru",
    "mean M-O-Ru"
   ],
   "symbols": [
    "$\\angle(O1-M-O2)$",
    "$\\angle(O1-M-O3)$",
    "$\\angle(O2-M-O3)$",
    "$\\angle(mean O-M-O)$",
    "$\\angle(O1-Ru-O2)$",
    "$\\angle(O1-Ru-O3)$",
    "$\\angle(O2-Ru-O3)$",
    "$\\angle(mean O-Ru-O)$",
    "$\\angle(M-O1-Ru)$",
    "$\\angle(M-02-Ru)$",
    "$\\angle(M-03-Ru)$",
    "$\\angle(mean M-O-Ru)$"
   ],
   "units": [
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°",
    "°"
   ],
   "values": [
    [
     93.9
    ],
    [
     90.3
    ],
    [
     89.7
    ],
    [
     91.3
    ],
    [
     87.9
    ],
    [
     89.7
    ],
    [
     90.4
    ],
    [
     89.3
    ],
    [
     161.1
    ],
    [
     156.7
    ],
    [
     159.2
    ],
    [
     159.0
    ]
   ],
   "standard_uncertainties": [
    [
     0.2
    ],
    [
     0.2
    ],
    [
     0.2
    ],
    [
     0.2
    ],
    [
     0.2
    ],
    [
     0.2
    ],
    [
     0.2
    ],
    [
     0.2
    ],
    [
     0.30000000000000004
    ],
    [
     0.30000000000000004
    ],
    [
     0.1
    ],
    [
     0.2
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true,
     true
    ],
    "reported_as": [
     "93.9(2)",
     "90.3(2)",
     "89.7(2)",
     "91.3(2)",
     "87.9(2)",
     "89.7(2)",
     "90.4(2)",
     "89.3(2)",
     "161.1(3)",
     "156.7(3)",
     "159.2(1)",
     "159.0(2)"
    ]
   }
  },
  {
   "id": "fnd:srprmgruo6.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": [
    [
     10.97
    ],
    [
     2.02
    ],
    [
     2.0995
    ]
   ],
   "standard_uncertainties": [
    [
     0.02
    ],
    [
     0.003
    ],
    [
     0.0
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     false
    ],
    "reported_as": [
     "10.97(2)",
     "2.020(3)",
     "2.0995"
    ]
   }
  },
  {
   "id": "fnd:srprmgruo6.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": [
    [
     10.27
    ],
    [
     1.975
    ],
    [
     1.9675
    ]
   ],
   "standard_uncertainties": [
    [
     0.01
    ],
    [
     0.003
    ],
    [
     0.0
    ]
   ],
   "atlas": {
    "uncertainty_reported": [
     true,
     true,
     false
    ],
    "reported_as": [
     "10.27(1)",
     "1.975(3)",
     "1.9675"
    ]
   }
  }
 ],
 "measurands": [
  "bond lengths",
  "bond angles",
  "bond-valence sums"
 ],
 "source": {
  "id": "fnd:srprmgruo6.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:srprmgruo6.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 SrPrMgRuO6 at 300 K, P2_1/n",
    "correct": true,
    "state": [
     {
      "name": "temperature",
      "description": "conditions of the refined structure",
      "quantity_value": {
       "id": "str:srprmgruo6.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:srprmgruo6.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": [
       [
        5.559
       ],
       [
        5.5559
       ],
       [
        7.8502
       ],
       [
        90.0
       ],
       [
        89.954
       ],
       [
        90.0
       ]
      ],
      "standard_uncertainties": [
       [
        0.0001
       ],
       [
        0.0001
       ],
       [
        0.0001
       ],
       [
        0.0
       ],
       [
        0.004
       ],
       [
        0.0
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        false,
        true,
        false
       ],
       "reported_as": [
        "5.5590(1)",
        "5.5559(1)",
        "7.8502(1)",
        "90",
        "89.954(4)",
        "90"
       ]
      }
     },
     {
      "id": "str:srprmgruo6.p21n.300k.iturbe2012#volume",
      "name": "Cell volume",
      "description": "",
      "quantities": [
       "V"
      ],
      "symbols": [
       "$V$"
      ],
      "units": [
       "Å^3"
      ],
      "values": [
       [
        242.454
       ]
      ],
      "standard_uncertainties": [
       [
        0.009000000000000001
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true
       ],
       "reported_as": [
        "242.454(9)"
       ]
      }
     },
     {
      "id": "str:srprmgruo6.p21n.300k.iturbe2012#atom:Sr/Pr",
      "name": "Atom Sr/Pr (Sr, Wyckoff 4e)",
      "description": "Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Sr/Pr)",
      "quantities": [
       "x",
       "y",
       "z",
       "B_iso"
      ],
      "symbols": [
       "$x$",
       "$y$",
       "$z$",
       "$B_{\\mathrm{iso}}$"
      ],
      "units": [
       "1",
       "1",
       "1",
       "Å^2"
      ],
      "values": [
       [
        -0.008
       ],
       [
        0.476
       ],
       [
        0.748
       ],
       [
        0.63
       ]
      ],
      "standard_uncertainties": [
       [
        0.001
       ],
       [
        0.0005
       ],
       [
        0.002
       ],
       [
        0.03
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "-0.008(1)",
        "0.4760(5)",
        "0.748(2)",
        "0.63(3)"
       ]
      }
     },
     {
      "id": "str:srprmgruo6.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": [
       [
        -0.273
       ],
       [
        0.22
       ],
       [
        -0.033
       ],
       [
        0.7
       ]
      ],
      "standard_uncertainties": [
       [
        0.001
       ],
       [
        0.001
       ],
       [
        0.001
       ],
       [
        0.02
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "-0.273(1)",
        "0.220(1)",
        "-0.033(1)",
        "0.70(2)"
       ]
      }
     },
     {
      "id": "str:srprmgruo6.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": [
       [
        -0.794
       ],
       [
        0.285
       ],
       [
        0.033
       ],
       [
        0.7
       ]
      ],
      "standard_uncertainties": [
       [
        0.001
       ],
       [
        0.001
       ],
       [
        0.001
       ],
       [
        0.02
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "-0.794(1)",
        "0.285(1)",
        "0.033(1)",
        "0.70(2)"
       ]
      }
     },
     {
      "id": "str:srprmgruo6.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": [
       [
        0.0642
       ],
       [
        0.0083
       ],
       [
        0.751
       ],
       [
        0.7
       ]
      ],
      "standard_uncertainties": [
       [
        0.0007
       ],
       [
        0.0007
       ],
       [
        0.001
       ],
       [
        0.02
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        true,
        true,
        true,
        true
       ],
       "reported_as": [
        "0.0642(7)",
        "0.0083(7)",
        "0.751(1)",
        "0.70(2)"
       ]
      }
     },
     {
      "id": "str:srprmgruo6.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
       ],
       [
        0.0
       ],
       [
        0.04
       ]
      ],
      "standard_uncertainties": [
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.02
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        false,
        false,
        false,
        true
       ],
       "reported_as": [
        "0",
        "0",
        "0",
        "0.04(2)"
       ]
      }
     },
     {
      "id": "str:srprmgruo6.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": [
       [
        3.07
       ],
       [
        4.66
       ],
       [
        3.89
       ],
       [
        3.6
       ],
       [
        1.43
       ]
      ],
      "standard_uncertainties": [
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ],
       [
        0.0
       ]
      ],
      "atlas": {
       "uncertainty_reported": [
        false,
        false,
        false,
        false,
        false
       ],
       "reported_as": [
        "3.07",
        "4.66",
        "3.89",
        "3.6",
        "1.43"
       ]
      }
     }
    ],
    "measurands": [
     "unit cell",
     "atomic coordinates",
     "displacement parameters"
    ],
    "source": {
     "id": "ref:srprmgruo6.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:srprmgruo6.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:srprmgruo6.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:srprmgruo6 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:srprmgruo6.iturbe2012.npd.rt",
        "status": "published",
        "evidence": [
         {
          "doc": "doc:thesis-03",
          "md_line": 1223,
          "table": "6.1",
          "status": "thesis-only",
          "cell": {
           "col": "SrPrMgRuO6"
          }
         }
        ],
        "atlas_schema_version": "0.1",
        "note": "raw pattern not yet attached; results are empty by design until data rescue"
       }
      }
     ]
    },
    "atlas": {
     "record_id": "str:srprmgruo6.p21n.300k.iturbe2012",
     "status": "published",
     "evidence": [
      {
       "doc": "doc:thesis-03",
       "md_line": 1223,
       "table": "6.1",
       "status": "thesis-only",
       "cell": {
        "col": "SrPrMgRuO6"
       }
      }
     ],
     "atlas_schema_version": "0.1",
     "refinement": {
      "record_id": "ref:srprmgruo6.p21n.300k.iturbe2012.all-modes",
      "status": "published",
      "evidence": [
       {
        "doc": "doc:thesis-03",
        "md_line": 1223,
        "table": "6.1",
        "status": "thesis-only",
        "cell": {
         "col": "SrPrMgRuO6"
        }
       }
      ],
      "atlas_schema_version": "0.1"
     }
    }
   }
  ]
 },
 "atlas": {
  "record_id": "fnd:srprmgruo6.p21n.300k.iturbe2012.geometry",
  "status": "published",
  "evidence": [
   {
    "doc": "doc:thesis-03",
    "md_line": 1267,
    "table": "6.2",
    "status": "thesis-only",
    "cell": {
     "col": "Mg"
    }
   }
  ],
  "atlas_schema_version": "0.1"
 }
}