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[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: BaSrO2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "BaSrO2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "BaSrO2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: CaMgGe\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "CaMgGe", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "CaMgGe", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: LiFeO2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "LiFeO2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "LiFeO2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: AlMo3\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "AlMo3", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "AlMo3", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: NbOs3\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "NbOs3", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "NbOs3", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: RbNaS\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "RbNaS", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "RbNaS", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: Pm3Nd\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "Pm3Nd", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "Pm3Nd", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: NaLaO2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "NaLaO2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "NaLaO2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: YbPaRu2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "YbPaRu2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "YbPaRu2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: CaAu2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "CaAu2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "CaAu2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: TiNbTc2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "TiNbTc2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "TiNbTc2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: Lu2MgTc\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "Lu2MgTc", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "Lu2MgTc", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: ScSi2Rh\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "ScSi2Rh", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "ScSi2Rh", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: La3Ni\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "La3Ni", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "La3Ni", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: Hf2InC\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "Hf2InC", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "Hf2InC", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: PaO2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "PaO2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "PaO2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: LiGe\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "LiGe", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "LiGe", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: Pr2AlSi\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "Pr2AlSi", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "Pr2AlSi", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: CaPdPb\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "CaPdPb", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "CaPdPb", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: LiNiO2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "LiNiO2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "LiNiO2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: Nb3Os\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "Nb3Os", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "Nb3Os", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: Ba3Na\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "Ba3Na", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "Ba3Na", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: PbS\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "PbS", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "PbS", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: Li3Ga\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "Li3Ga", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "Li3Ga", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: ErAl\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "ErAl", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "ErAl", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: Sr2Sb\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "Sr2Sb", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "Sr2Sb", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: EuHg3\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "EuHg3", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "EuHg3", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: Pa3Ge\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "Pa3Ge", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "Pa3Ge", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: ZnRh\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "ZnRh", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "ZnRh", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: GdIn2Rh\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "GdIn2Rh", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "GdIn2Rh", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: CaSnPt\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "CaSnPt", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "CaSnPt", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: Ti2CoRe\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "Ti2CoRe", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "Ti2CoRe", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: MoS2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "MoS2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "MoS2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: FeHO2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "FeHO2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "FeHO2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: ErNiC2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "ErNiC2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "ErNiC2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: MnCdO2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "MnCdO2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "MnCdO2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: ScNiBi\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "ScNiBi", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "ScNiBi", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: SmErMg2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "SmErMg2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "SmErMg2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: YInPdAu\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "YInPdAu", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "YInPdAu", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: FeSnRh2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "FeSnRh2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "FeSnRh2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: Lu2CuAu\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "Lu2CuAu", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "Lu2CuAu", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: ScPRu\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "ScPRu", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "ScPRu", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: MgTaRu2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "MgTaRu2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "MgTaRu2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: YbDyPd2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "YbDyPd2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "YbDyPd2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: LuMgPd2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "LuMgPd2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "LuMgPd2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: PmSbRh2\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "PmSbRh2", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "PmSbRh2", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: ZrCuSn\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "ZrCuSn", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "ZrCuSn", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: Ho2ZnRh\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "Ho2ZnRh", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "Ho2ZnRh", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: CaIn2Au\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "CaIn2Au", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "CaIn2Au", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation
[ { "content": "Generate a fully relaxed CIF for the following material.\nComposition: SmPbAu\n\nRequirements:\n1. Use <think> tags to reason through lattice parameters and atomic positions.\n2. Use <answer> tags to provide the final CIF string.\n", "role": "user" } ]
{"composition": "SmPbAu", "spacegroup_symbol": null, "spacegroup_number": null}
{ "composition": "SmPbAu", "spacegroup_number": null, "spacegroup_symbol": null }
composition-constrained-generation