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: Tb3Sc\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": "Tb3Sc", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Tb3Sc",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LaPmMg2\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": "LaPmMg2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LaPmMg2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Zr2InC\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": "Zr2InC", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Zr2InC",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: RbPrO2\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": "RbPrO2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "RbPrO2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: KF2\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": "KF2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "KF2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CeI3\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": "CeI3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "CeI3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TiAu\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": "TiAu", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TiAu",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: YCo2\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": "YCo2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "YCo2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: AcMgHg2\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": "AcMgHg2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "AcMgHg2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ScCuPd2\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": "ScCuPd2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ScCuPd2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: FePd\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": "FePd", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "FePd",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ScSiAu\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": "ScSiAu", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ScSiAu",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Ba2TeO\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": "Ba2TeO", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Ba2TeO",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LaSm3\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": "LaSm3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LaSm3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Tm2MgTl\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": "Tm2MgTl", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Tm2MgTl",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Hg2ClO\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": "Hg2ClO", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Hg2ClO",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TiSe\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": "TiSe", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TiSe",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiAlSe2\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": "LiAlSe2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LiAlSe2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Zr3Sn\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": "Zr3Sn", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Zr3Sn",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TlAuO2\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": "TlAuO2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TlAuO2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: HfZrFe2\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": "HfZrFe2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "HfZrFe2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Y2PdRh\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": "Y2PdRh", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Y2PdRh",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SmCdAu\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": "SmCdAu", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "SmCdAu",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: YThRu2\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": "YThRu2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "YThRu2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: MgSc2Hg\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": "MgSc2Hg", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "MgSc2Hg",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TaNiB2\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": "TaNiB2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TaNiB2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Tl2O\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": "Tl2O", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Tl2O",
"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: GdZn\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": "GdZn", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "GdZn",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiZrIr2\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": "LiZrIr2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LiZrIr2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: DyCdCu\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": "DyCdCu", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "DyCdCu",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Pu2HgBi\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": "Pu2HgBi", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Pu2HgBi",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ErAlZn\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": "ErAlZn", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ErAlZn",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: MnSi2Ni\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": "MnSi2Ni", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "MnSi2Ni",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: YbRh2Pb\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": "YbRh2Pb", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "YbRh2Pb",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ZrAlIr\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": "ZrAlIr", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ZrAlIr",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: NdGaPd2\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": "NdGaPd2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "NdGaPd2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CeZnAu2\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": "CeZnAu2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "CeZnAu2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: USiIr\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": "USiIr", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "USiIr",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CeSi2Rh\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": "CeSi2Rh", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "CeSi2Rh",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: MnGeRh2\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": "MnGeRh2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "MnGeRh2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CeInNi\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": "CeInNi", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "CeInNi",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TiC\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": "TiC", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TiC",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ErCdAu\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": "ErCdAu", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ErCdAu",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Co3Ni\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": "Co3Ni", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Co3Ni",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ErCuSn\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": "ErCuSn", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ErCuSn",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Sc2CdGa\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": "Sc2CdGa", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Sc2CdGa",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiMgAs\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": "LiMgAs", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LiMgAs",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Cd2TeSe\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": "Cd2TeSe", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Cd2TeSe",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Pr2HgPb\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": "Pr2HgPb", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Pr2HgPb",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ScZn2Au\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": "ScZn2Au", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ScZn2Au",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Hf2Al\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": "Hf2Al", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Hf2Al",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Sn2Pt\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": "Sn2Pt", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Sn2Pt",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiGa3\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": "LiGa3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LiGa3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: YInAu2\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": "YInAu2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "YInAu2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LaCI\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": "LaCI", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LaCI",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ScGa2\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": "ScGa2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ScGa2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Fe3Ni\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": "Fe3Ni", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Fe3Ni",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: BiTe3\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": "BiTe3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "BiTe3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiLaO2\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": "LiLaO2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LiLaO2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Si\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": "Si", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Si",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SiC\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": "SiC", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "SiC",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CeZn3\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": "CeZn3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "CeZn3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TaGa3\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": "TaGa3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TaGa3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: HoSbPd2\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": "HoSbPd2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "HoSbPd2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: GdAl2\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": "GdAl2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "GdAl2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: FeSb3\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": "FeSb3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "FeSb3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Lu3Ir\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": "Lu3Ir", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Lu3Ir",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Hf2ReRh\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": "Hf2ReRh", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Hf2ReRh",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: YbZnPt\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": "YbZnPt", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "YbZnPt",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ZnSiP2\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": "ZnSiP2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ZnSiP2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Sm3Lu\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": "Sm3Lu", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Sm3Lu",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: PdPbO2\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": "PdPbO2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "PdPbO2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Kr\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": "Kr", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Kr",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: RbSn3\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": "RbSn3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "RbSn3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ThAlPt\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": "ThAlPt", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ThAlPt",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: VCoP\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": "VCoP", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "VCoP",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Ge2SeS\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": "Ge2SeS", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Ge2SeS",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Th2CN\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": "Th2CN", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Th2CN",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: NaSr3\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": "NaSr3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "NaSr3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiGeAu2\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": "LiGeAu2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LiGeAu2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Ca3Cd\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": "Ca3Cd", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Ca3Cd",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: AuI\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": "AuI", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "AuI",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: MnNiP2\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": "MnNiP2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "MnNiP2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: PmYTl2\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": "PmYTl2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "PmYTl2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: NdNiC2\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": "NdNiC2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "NdNiC2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Pb2SeS\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": "Pb2SeS", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Pb2SeS",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ZnCuNi2\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": "ZnCuNi2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ZnCuNi2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ScFeSi\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": "ScFeSi", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ScFeSi",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TbGa3\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": "TbGa3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TbGa3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TmMgPd\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": "TmMgPd", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TmMgPd",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ZrMoP\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": "ZrMoP", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "ZrMoP",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: PrSiIr\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": "PrSiIr", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "PrSiIr",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CeSbTe\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": "CeSbTe", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "CeSbTe",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TaPd3\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": "TaPd3", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TaPd3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: HoInPd\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": "HoInPd", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "HoInPd",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: RuCl2O\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": "RuCl2O", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "RuCl2O",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Sm3Cd\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": "Sm3Cd", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "Sm3Cd",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TePtPb\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": "TePtPb", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "TePtPb",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LuMgTl2\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": "LuMgTl2", "spacegroup_symbol": null, "spacegroup_number": null} | {
"composition": "LuMgTl2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | composition-constrained-generation |
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