prompt listlengths 1 1 | answer stringlengths 74 81 | info dict | task stringclasses 1
value |
|---|---|---|---|
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SiO2\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": "SiO2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "SiO2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: K\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": "K", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "K",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Cu2S\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": "Cu2S", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Cu2S",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiSm2Ru\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": "LiSm2Ru", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LiSm2Ru",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Pm2ZnRh\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": "Pm2ZnRh", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Pm2ZnRh",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ScZn2Pd\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": "ScZn2Pd", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ScZn2Pd",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: RbTbSe2\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": "RbTbSe2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "RbTbSe2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Tm2AgHg\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": "Tm2AgHg", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Tm2AgHg",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: RbFeO2\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": "RbFeO2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "RbFeO2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CaH2\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": "CaH2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "CaH2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CaAlSi\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": "CaAlSi", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "CaAlSi",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CsS\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": "CsS", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "CsS",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: YCdAg2\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": "YCdAg2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "YCdAg2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: NiAsS\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": "NiAsS", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "NiAsS",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CuI\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": "CuI", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "CuI",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiDy2Ga\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": "LiDy2Ga", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LiDy2Ga",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Gd3Y\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": "Gd3Y", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Gd3Y",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: La3Mg\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": "La3Mg", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "La3Mg",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TiNi\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": "TiNi", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TiNi",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: DyCuSi\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": "DyCuSi", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "DyCuSi",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiHo2Ga\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": "LiHo2Ga", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LiHo2Ga",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: HoRh\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": "HoRh", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "HoRh",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LaHoMg2\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": "LaHoMg2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LaHoMg2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SrHg3\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": "SrHg3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "SrHg3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SmZnAu2\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": "SmZnAu2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "SmZnAu2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: PmMg2\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": "PmMg2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "PmMg2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Co2P\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": "Co2P", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Co2P",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiMg\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": "LiMg", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LiMg",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CeSbPd\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": "CeSbPd", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "CeSbPd",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: KNa2\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": "KNa2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "KNa2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TbAg3\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": "TbAg3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TbAg3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiVO2\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": "LiVO2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LiVO2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: MnNiP\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": "MnNiP", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "MnNiP",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiMgSnAu\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": "LiMgSnAu", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LiMgSnAu",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Fe2NiP\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": "Fe2NiP", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Fe2NiP",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: U2Tc\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": "U2Tc", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "U2Tc",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: MgSiRh2\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": "MgSiRh2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "MgSiRh2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: DyFeGe2\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": "DyFeGe2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "DyFeGe2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: PdCl2\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": "PdCl2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "PdCl2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: PrOF\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": "PrOF", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "PrOF",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ZnSe\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": "ZnSe", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ZnSe",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TmMg3\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": "TmMg3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TmMg3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Pr2ZnHg\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": "Pr2ZnHg", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Pr2ZnHg",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: EuGePd\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": "EuGePd", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "EuGePd",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CdAu\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": "CdAu", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "CdAu",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: NaFeN\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": "NaFeN", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "NaFeN",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TePb\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": "TePb", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TePb",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TaTc2Ge\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": "TaTc2Ge", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TaTc2Ge",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Hf2Se\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": "Hf2Se", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Hf2Se",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: MgAu3\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": "MgAu3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "MgAu3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SmAs2Au\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": "SmAs2Au", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "SmAs2Au",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TmZr3\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": "TmZr3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TmZr3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: GaHg3\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": "GaHg3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "GaHg3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiHoS2\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": "LiHoS2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LiHoS2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TeO2\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": "TeO2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TeO2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: HoEr\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": "HoEr", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "HoEr",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ReB2\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": "ReB2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ReB2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: DyCdRh2\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": "DyCdRh2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "DyCdRh2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Ca\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": "Ca", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Ca",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Sc2BeRu\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": "Sc2BeRu", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Sc2BeRu",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: MnCoSi\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": "MnCoSi", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "MnCoSi",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Li2GeAu\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": "Li2GeAu", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Li2GeAu",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TbGaNi\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": "TbGaNi", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TbGaNi",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: HgCl\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": "HgCl", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "HgCl",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: NdGaAu2\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": "NdGaAu2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "NdGaAu2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: PmCdCu2\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": "PmCdCu2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "PmCdCu2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: HoZnPd2\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": "HoZnPd2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "HoZnPd2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SrSi2\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": "SrSi2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "SrSi2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: DyMgGa\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": "DyMgGa", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "DyMgGa",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Nd2BC\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": "Nd2BC", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Nd2BC",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ThPS\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": "ThPS", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ThPS",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: YbAlNi\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": "YbAlNi", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "YbAlNi",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CrP\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": "CrP", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "CrP",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiPm2Ge\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": "LiPm2Ge", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LiPm2Ge",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SnSb\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": "SnSb", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "SnSb",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Zn2PdAu\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": "Zn2PdAu", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Zn2PdAu",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: NdCoGe\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": "NdCoGe", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "NdCoGe",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Hf3Sc\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": "Hf3Sc", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Hf3Sc",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Pm3Tm\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": "Pm3Tm", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Pm3Tm",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Lu2CdIn\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": "Lu2CdIn", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Lu2CdIn",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TiCl3\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": "TiCl3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TiCl3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CoP\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": "CoP", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "CoP",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: EuScGe\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": "EuScGe", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "EuScGe",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: MnGaPd2\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": "MnGaPd2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "MnGaPd2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: NdGe2Pd\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": "NdGe2Pd", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "NdGe2Pd",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Te2W\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": "Te2W", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Te2W",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ThGaNi\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": "ThGaNi", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ThGaNi",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ZrTiCN\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": "ZrTiCN", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ZrTiCN",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Pm2HgGe\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": "Pm2HgGe", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Pm2HgGe",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SrAcAu2\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": "SrAcAu2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "SrAcAu2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Te2Rh\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": "Te2Rh", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Te2Rh",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Cs2S\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": "Cs2S", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Cs2S",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SiNi3\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": "SiNi3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "SiNi3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: NaCeTl2\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": "NaCeTl2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "NaCeTl2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: FeI2\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": "FeI2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "FeI2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: IrRu3\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": "IrRu3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "IrRu3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Na2O\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": "Na2O", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Na2O",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: MnCo2Sb\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": "MnCo2Sb", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "MnCo2Sb",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TbInPt2\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": "TbInPt2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TbInPt2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SiNi\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": "SiNi", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "SiNi",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
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