prompt listlengths 1 1 | answer stringlengths 72 86 | info dict | task stringclasses 1
value |
|---|---|---|---|
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TiH\nTarget Space Group: P4_2/mmc (Number: 131)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "TiH", "spacegroup_symbol": "P4_2/mmc", "spacegroup_number": 131} | {
"composition": "TiH",
"spacegroup_number": 131,
"spacegroup_symbol": "P4_2/mmc"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiTm2Au\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "LiTm2Au", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "LiTm2Au",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Al2RuPt\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "Al2RuPt", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "Al2RuPt",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: VGaFeCo\nTarget Space Group: F-43m (Number: 216)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "VGaFeCo", "spacegroup_symbol": "F-43m", "spacegroup_number": 216} | {
"composition": "VGaFeCo",
"spacegroup_number": 216,
"spacegroup_symbol": "F-43m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Li2AgSn\nTarget Space Group: F-43m (Number: 216)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "Li2AgSn", "spacegroup_symbol": "F-43m", "spacegroup_number": 216} | {
"composition": "Li2AgSn",
"spacegroup_number": 216,
"spacegroup_symbol": "F-43m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Ba2Sn\nTarget Space Group: Pnma (Number: 62)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "Ba2Sn", "spacegroup_symbol": "Pnma", "spacegroup_number": 62} | {
"composition": "Ba2Sn",
"spacegroup_number": 62,
"spacegroup_symbol": "Pnma"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TmSiPt\nTarget Space Group: Pnma (Number: 62)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "TmSiPt", "spacegroup_symbol": "Pnma", "spacegroup_number": 62} | {
"composition": "TmSiPt",
"spacegroup_number": 62,
"spacegroup_symbol": "Pnma"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Li2TlIn\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "Li2TlIn", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "Li2TlIn",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Be3Rh\nTarget Space Group: P6_3/mmc (Number: 194)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "Be3Rh", "spacegroup_symbol": "P6_3/mmc", "spacegroup_number": 194} | {
"composition": "Be3Rh",
"spacegroup_number": 194,
"spacegroup_symbol": "P6_3/mmc"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiBiO2\nTarget Space Group: Ibam (Number: 72)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "LiBiO2", "spacegroup_symbol": "Ibam", "spacegroup_number": 72} | {
"composition": "LiBiO2",
"spacegroup_number": 72,
"spacegroup_symbol": "Ibam"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: UTc2Sn\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "UTc2Sn", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "UTc2Sn",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: KP\nTarget Space Group: P2_12_121 (Number: 19)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
... | {"composition": "KP", "spacegroup_symbol": "P2_12_121", "spacegroup_number": 19} | {
"composition": "KP",
"spacegroup_number": 19,
"spacegroup_symbol": "P2_12_121"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CeHoMg2\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "CeHoMg2", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "CeHoMg2",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ScFeSi\nTarget Space Group: Pnma (Number: 62)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "ScFeSi", "spacegroup_symbol": "Pnma", "spacegroup_number": 62} | {
"composition": "ScFeSi",
"spacegroup_number": 62,
"spacegroup_symbol": "Pnma"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SrSnHg\nTarget Space Group: P6_3mc (Number: 186)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "SrSnHg", "spacegroup_symbol": "P6_3mc", "spacegroup_number": 186} | {
"composition": "SrSnHg",
"spacegroup_number": 186,
"spacegroup_symbol": "P6_3mc"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TmCd3\nTarget Space Group: Cmcm (Number: 63)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "TmCd3", "spacegroup_symbol": "Cmcm", "spacegroup_number": 63} | {
"composition": "TmCd3",
"spacegroup_number": 63,
"spacegroup_symbol": "Cmcm"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiTiO2\nTarget Space Group: P6_3mc (Number: 186)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "LiTiO2", "spacegroup_symbol": "P6_3mc", "spacegroup_number": 186} | {
"composition": "LiTiO2",
"spacegroup_number": 186,
"spacegroup_symbol": "P6_3mc"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiMg2Ni\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "LiMg2Ni", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "LiMg2Ni",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: YLuMg2\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "YLuMg2", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "YLuMg2",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SnSe\nTarget Space Group: P4/nmm1 (Number: 129)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "SnSe", "spacegroup_symbol": "P4/nmm1", "spacegroup_number": 129} | {
"composition": "SnSe",
"spacegroup_number": 129,
"spacegroup_symbol": "P4/nmm1"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Hf2Ag\nTarget Space Group: I4/mmm (Number: 139)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "Hf2Ag", "spacegroup_symbol": "I4/mmm", "spacegroup_number": 139} | {
"composition": "Hf2Ag",
"spacegroup_number": 139,
"spacegroup_symbol": "I4/mmm"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Tc\nTarget Space Group: P6_3/mmc (Number: 194)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
... | {"composition": "Tc", "spacegroup_symbol": "P6_3/mmc", "spacegroup_number": 194} | {
"composition": "Tc",
"spacegroup_number": 194,
"spacegroup_symbol": "P6_3/mmc"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: MgURu2\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "MgURu2", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "MgURu2",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: GaClO\nTarget Space Group: Pca2_1 (Number: 29)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
... | {"composition": "GaClO", "spacegroup_symbol": "Pca2_1", "spacegroup_number": 29} | {
"composition": "GaClO",
"spacegroup_number": 29,
"spacegroup_symbol": "Pca2_1"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: NbInSe2\nTarget Space Group: P-6m2 (Number: 187)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "NbInSe2", "spacegroup_symbol": "P-6m2", "spacegroup_number": 187} | {
"composition": "NbInSe2",
"spacegroup_number": 187,
"spacegroup_symbol": "P-6m2"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: MgHg3\nTarget Space Group: P6_3/mmc (Number: 194)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "MgHg3", "spacegroup_symbol": "P6_3/mmc", "spacegroup_number": 194} | {
"composition": "MgHg3",
"spacegroup_number": 194,
"spacegroup_symbol": "P6_3/mmc"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SrMgPb\nTarget Space Group: Pnma (Number: 62)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "SrMgPb", "spacegroup_symbol": "Pnma", "spacegroup_number": 62} | {
"composition": "SrMgPb",
"spacegroup_number": 62,
"spacegroup_symbol": "Pnma"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Ru3Rh\nTarget Space Group: P6_3/mmc (Number: 194)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "Ru3Rh", "spacegroup_symbol": "P6_3/mmc", "spacegroup_number": 194} | {
"composition": "Ru3Rh",
"spacegroup_number": 194,
"spacegroup_symbol": "P6_3/mmc"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: HfMnSi\nTarget Space Group: Pnma (Number: 62)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "HfMnSi", "spacegroup_symbol": "Pnma", "spacegroup_number": 62} | {
"composition": "HfMnSi",
"spacegroup_number": 62,
"spacegroup_symbol": "Pnma"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: NaN3\nTarget Space Group: R3mH (Number: 160)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "NaN3", "spacegroup_symbol": "R3mH", "spacegroup_number": 160} | {
"composition": "NaN3",
"spacegroup_number": 160,
"spacegroup_symbol": "R3mH"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Er2CdIn\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "Er2CdIn", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "Er2CdIn",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ErAsSe\nTarget Space Group: Pnma (Number: 62)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "ErAsSe", "spacegroup_symbol": "Pnma", "spacegroup_number": 62} | {
"composition": "ErAsSe",
"spacegroup_number": 62,
"spacegroup_symbol": "Pnma"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SmPt2\nTarget Space Group: Fd-3m1 (Number: 227)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "SmPt2", "spacegroup_symbol": "Fd-3m1", "spacegroup_number": 227} | {
"composition": "SmPt2",
"spacegroup_number": 227,
"spacegroup_symbol": "Fd-3m1"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Na3As\nTarget Space Group: P6_3/mmc (Number: 194)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "Na3As", "spacegroup_symbol": "P6_3/mmc", "spacegroup_number": 194} | {
"composition": "Na3As",
"spacegroup_number": 194,
"spacegroup_symbol": "P6_3/mmc"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TiInNi2\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "TiInNi2", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "TiInNi2",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: HoCuO2\nTarget Space Group: P6_3/mmc (Number: 194)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "HoCuO2", "spacegroup_symbol": "P6_3/mmc", "spacegroup_number": 194} | {
"composition": "HoCuO2",
"spacegroup_number": 194,
"spacegroup_symbol": "P6_3/mmc"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ZrGeRu\nTarget Space Group: Ima2 (Number: 46)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "ZrGeRu", "spacegroup_symbol": "Ima2", "spacegroup_number": 46} | {
"composition": "ZrGeRu",
"spacegroup_number": 46,
"spacegroup_symbol": "Ima2"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ScSbRu2\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "ScSbRu2", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "ScSbRu2",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: WSeS\nTarget Space Group: P3m1 (Number: 156)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "WSeS", "spacegroup_symbol": "P3m1", "spacegroup_number": 156} | {
"composition": "WSeS",
"spacegroup_number": 156,
"spacegroup_symbol": "P3m1"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Y2ZnRu\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "Y2ZnRu", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "Y2ZnRu",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: DyRh\nTarget Space Group: Pm-3m (Number: 221)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "DyRh", "spacegroup_symbol": "Pm-3m", "spacegroup_number": 221} | {
"composition": "DyRh",
"spacegroup_number": 221,
"spacegroup_symbol": "Pm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CaYb3\nTarget Space Group: Cmm2 (Number: 35)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "CaYb3", "spacegroup_symbol": "Cmm2", "spacegroup_number": 35} | {
"composition": "CaYb3",
"spacegroup_number": 35,
"spacegroup_symbol": "Cmm2"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: PuTcB2\nTarget Space Group: Pnma (Number: 62)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "PuTcB2", "spacegroup_symbol": "Pnma", "spacegroup_number": 62} | {
"composition": "PuTcB2",
"spacegroup_number": 62,
"spacegroup_symbol": "Pnma"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: NbCl2O\nTarget Space Group: C121 (Number: 5)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "NbCl2O", "spacegroup_symbol": "C121", "spacegroup_number": 5} | {
"composition": "NbCl2O",
"spacegroup_number": 5,
"spacegroup_symbol": "C121"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SnIBr\nTarget Space Group: Pnma (Number: 62)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "SnIBr", "spacegroup_symbol": "Pnma", "spacegroup_number": 62} | {
"composition": "SnIBr",
"spacegroup_number": 62,
"spacegroup_symbol": "Pnma"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: NbInRu2\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "NbInRu2", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "NbInRu2",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LaCoC2\nTarget Space Group: C1c1 (Number: 9)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "LaCoC2", "spacegroup_symbol": "C1c1", "spacegroup_number": 9} | {
"composition": "LaCoC2",
"spacegroup_number": 9,
"spacegroup_symbol": "C1c1"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LuNiP\nTarget Space Group: P6_3/mmc (Number: 194)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "LuNiP", "spacegroup_symbol": "P6_3/mmc", "spacegroup_number": 194} | {
"composition": "LuNiP",
"spacegroup_number": 194,
"spacegroup_symbol": "P6_3/mmc"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: PrPOsO\nTarget Space Group: P4/nmm1 (Number: 129)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "PrPOsO", "spacegroup_symbol": "P4/nmm1", "spacegroup_number": 129} | {
"composition": "PrPOsO",
"spacegroup_number": 129,
"spacegroup_symbol": "P4/nmm1"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LaYbAg2\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "LaYbAg2", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "LaYbAg2",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Ho3In\nTarget Space Group: Pm-3m (Number: 221)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
... | {"composition": "Ho3In", "spacegroup_symbol": "Pm-3m", "spacegroup_number": 221} | {
"composition": "Ho3In",
"spacegroup_number": 221,
"spacegroup_symbol": "Pm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: PrSnPd\nTarget Space Group: Pnma (Number: 62)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "PrSnPd", "spacegroup_symbol": "Pnma", "spacegroup_number": 62} | {
"composition": "PrSnPd",
"spacegroup_number": 62,
"spacegroup_symbol": "Pnma"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: H2O\nTarget Space Group: Cmc2_1 (Number: 36)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "H2O", "spacegroup_symbol": "Cmc2_1", "spacegroup_number": 36} | {
"composition": "H2O",
"spacegroup_number": 36,
"spacegroup_symbol": "Cmc2_1"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SmGeRu\nTarget Space Group: P4/nmm1 (Number: 129)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "SmGeRu", "spacegroup_symbol": "P4/nmm1", "spacegroup_number": 129} | {
"composition": "SmGeRu",
"spacegroup_number": 129,
"spacegroup_symbol": "P4/nmm1"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: MgTaOs2\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "MgTaOs2", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "MgTaOs2",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: EuIn2Au\nTarget Space Group: Cmcm (Number: 63)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
... | {"composition": "EuIn2Au", "spacegroup_symbol": "Cmcm", "spacegroup_number": 63} | {
"composition": "EuIn2Au",
"spacegroup_number": 63,
"spacegroup_symbol": "Cmcm"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TiRh3\nTarget Space Group: Pm-3m (Number: 221)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
... | {"composition": "TiRh3", "spacegroup_symbol": "Pm-3m", "spacegroup_number": 221} | {
"composition": "TiRh3",
"spacegroup_number": 221,
"spacegroup_symbol": "Pm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: H2\nTarget Space Group: I4/mmm (Number: 139)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "H2", "spacegroup_symbol": "I4/mmm", "spacegroup_number": 139} | {
"composition": "H2",
"spacegroup_number": 139,
"spacegroup_symbol": "I4/mmm"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: DyYIn2\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "DyYIn2", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "DyYIn2",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: DyNiAs\nTarget Space Group: P-6m2 (Number: 187)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "DyNiAs", "spacegroup_symbol": "P-6m2", "spacegroup_number": 187} | {
"composition": "DyNiAs",
"spacegroup_number": 187,
"spacegroup_symbol": "P-6m2"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Sm2AlZn\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "Sm2AlZn", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "Sm2AlZn",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: MgF2\nTarget Space Group: Pnnm (Number: 58)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "MgF2", "spacegroup_symbol": "Pnnm", "spacegroup_number": 58} | {
"composition": "MgF2",
"spacegroup_number": 58,
"spacegroup_symbol": "Pnnm"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: YCuS2\nTarget Space Group: Pnma (Number: 62)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "YCuS2", "spacegroup_symbol": "Pnma", "spacegroup_number": 62} | {
"composition": "YCuS2",
"spacegroup_number": 62,
"spacegroup_symbol": "Pnma"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CeP\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "CeP", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "CeP",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: GaAu\nTarget Space Group: Pnma (Number: 62)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "GaAu", "spacegroup_symbol": "Pnma", "spacegroup_number": 62} | {
"composition": "GaAu",
"spacegroup_number": 62,
"spacegroup_symbol": "Pnma"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Li3Ag\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
... | {"composition": "Li3Ag", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "Li3Ag",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CaCuSi\nTarget Space Group: P-6m2 (Number: 187)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "CaCuSi", "spacegroup_symbol": "P-6m2", "spacegroup_number": 187} | {
"composition": "CaCuSi",
"spacegroup_number": 187,
"spacegroup_symbol": "P-6m2"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Sr2ZnGa\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "Sr2ZnGa", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "Sr2ZnGa",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: RbMnSe2\nTarget Space Group: I-4m2 (Number: 119)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "RbMnSe2", "spacegroup_symbol": "I-4m2", "spacegroup_number": 119} | {
"composition": "RbMnSe2",
"spacegroup_number": 119,
"spacegroup_symbol": "I-4m2"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: KBiSe2\nTarget Space Group: I4_1/amd (Number: 141)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "KBiSe2", "spacegroup_symbol": "I4_1/amd", "spacegroup_number": 141} | {
"composition": "KBiSe2",
"spacegroup_number": 141,
"spacegroup_symbol": "I4_1/amd"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: MgTi2\nTarget Space Group: C12/m1 (Number: 12)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
... | {"composition": "MgTi2", "spacegroup_symbol": "C12/m1", "spacegroup_number": 12} | {
"composition": "MgTi2",
"spacegroup_number": 12,
"spacegroup_symbol": "C12/m1"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TiGaFeCo\nTarget Space Group: F-43m (Number: 216)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "TiGaFeCo", "spacegroup_symbol": "F-43m", "spacegroup_number": 216} | {
"composition": "TiGaFeCo",
"spacegroup_number": 216,
"spacegroup_symbol": "F-43m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: P\nTarget Space Group: Cmce (Number: 64)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "P", "spacegroup_symbol": "Cmce", "spacegroup_number": 64} | {
"composition": "P",
"spacegroup_number": 64,
"spacegroup_symbol": "Cmce"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: MnCuO2\nTarget Space Group: C12/m1 (Number: 12)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "MnCuO2", "spacegroup_symbol": "C12/m1", "spacegroup_number": 12} | {
"composition": "MnCuO2",
"spacegroup_number": 12,
"spacegroup_symbol": "C12/m1"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LuAl3\nTarget Space Group: Pm-3m (Number: 221)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
... | {"composition": "LuAl3", "spacegroup_symbol": "Pm-3m", "spacegroup_number": 221} | {
"composition": "LuAl3",
"spacegroup_number": 221,
"spacegroup_symbol": "Pm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TaCo3\nTarget Space Group: P6_3/mmc (Number: 194)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "TaCo3", "spacegroup_symbol": "P6_3/mmc", "spacegroup_number": 194} | {
"composition": "TaCo3",
"spacegroup_number": 194,
"spacegroup_symbol": "P6_3/mmc"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CeInAu\nTarget Space Group: P-62m (Number: 189)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "CeInAu", "spacegroup_symbol": "P-62m", "spacegroup_number": 189} | {
"composition": "CeInAu",
"spacegroup_number": 189,
"spacegroup_symbol": "P-62m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: NaCO2\nTarget Space Group: P12_1/c1 (Number: 14)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "NaCO2", "spacegroup_symbol": "P12_1/c1", "spacegroup_number": 14} | {
"composition": "NaCO2",
"spacegroup_number": 14,
"spacegroup_symbol": "P12_1/c1"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: GdAg\nTarget Space Group: Pm-3m (Number: 221)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "GdAg", "spacegroup_symbol": "Pm-3m", "spacegroup_number": 221} | {
"composition": "GdAg",
"spacegroup_number": 221,
"spacegroup_symbol": "Pm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CeAs\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "CeAs", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "CeAs",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: KTl2Bi\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "KTl2Bi", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "KTl2Bi",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: PdSe\nTarget Space Group: P4_2/m (Number: 84)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "PdSe", "spacegroup_symbol": "P4_2/m", "spacegroup_number": 84} | {
"composition": "PdSe",
"spacegroup_number": 84,
"spacegroup_symbol": "P4_2/m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TiGaFeCo\nTarget Space Group: F-43m (Number: 216)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "TiGaFeCo", "spacegroup_symbol": "F-43m", "spacegroup_number": 216} | {
"composition": "TiGaFeCo",
"spacegroup_number": 216,
"spacegroup_symbol": "F-43m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: PrMnSi\nTarget Space Group: P4/nmm1 (Number: 129)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "PrMnSi", "spacegroup_symbol": "P4/nmm1", "spacegroup_number": 129} | {
"composition": "PrMnSi",
"spacegroup_number": 129,
"spacegroup_symbol": "P4/nmm1"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: VOF\nTarget Space Group: P4_12_12 (Number: 92)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
... | {"composition": "VOF", "spacegroup_symbol": "P4_12_12", "spacegroup_number": 92} | {
"composition": "VOF",
"spacegroup_number": 92,
"spacegroup_symbol": "P4_12_12"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: LiMg\nTarget Space Group: R-3mH (Number: 166)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "LiMg", "spacegroup_symbol": "R-3mH", "spacegroup_number": 166} | {
"composition": "LiMg",
"spacegroup_number": 166,
"spacegroup_symbol": "R-3mH"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SmYIr2\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "SmYIr2", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "SmYIr2",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: ThAs2\nTarget Space Group: P4/nmm1 (Number: 129)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "ThAs2", "spacegroup_symbol": "P4/nmm1", "spacegroup_number": 129} | {
"composition": "ThAs2",
"spacegroup_number": 129,
"spacegroup_symbol": "P4/nmm1"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: DyCuSn\nTarget Space Group: P6_3mc (Number: 186)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "DyCuSn", "spacegroup_symbol": "P6_3mc", "spacegroup_number": 186} | {
"composition": "DyCuSn",
"spacegroup_number": 186,
"spacegroup_symbol": "P6_3mc"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Ac3La\nTarget Space Group: I4/mmm (Number: 139)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "Ac3La", "spacegroup_symbol": "I4/mmm", "spacegroup_number": 139} | {
"composition": "Ac3La",
"spacegroup_number": 139,
"spacegroup_symbol": "I4/mmm"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Hf2Te\nTarget Space Group: C12/m1 (Number: 12)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
... | {"composition": "Hf2Te", "spacegroup_symbol": "C12/m1", "spacegroup_number": 12} | {
"composition": "Hf2Te",
"spacegroup_number": 12,
"spacegroup_symbol": "C12/m1"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: GdNi\nTarget Space Group: Cmcm (Number: 63)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "GdNi", "spacegroup_symbol": "Cmcm", "spacegroup_number": 63} | {
"composition": "GdNi",
"spacegroup_number": 63,
"spacegroup_symbol": "Cmcm"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: SrHCl\nTarget Space Group: P4/nmm1 (Number: 129)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "SrHCl", "spacegroup_symbol": "P4/nmm1", "spacegroup_number": 129} | {
"composition": "SrHCl",
"spacegroup_number": 129,
"spacegroup_symbol": "P4/nmm1"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: CdI2\nTarget Space Group: P6_3mc (Number: 186)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
... | {"composition": "CdI2", "spacegroup_symbol": "P6_3mc", "spacegroup_number": 186} | {
"composition": "CdI2",
"spacegroup_number": 186,
"spacegroup_symbol": "P6_3mc"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: AgPbO2\nTarget Space Group: C12/m1 (Number: 12)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "AgPbO2", "spacegroup_symbol": "C12/m1", "spacegroup_number": 12} | {
"composition": "AgPbO2",
"spacegroup_number": 12,
"spacegroup_symbol": "C12/m1"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: YbMgAu\nTarget Space Group: Pnma (Number: 62)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "YbMgAu", "spacegroup_symbol": "Pnma", "spacegroup_number": 62} | {
"composition": "YbMgAu",
"spacegroup_number": 62,
"spacegroup_symbol": "Pnma"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: TbCoC\nTarget Space Group: P4/mmm (Number: 123)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}... | {"composition": "TbCoC", "spacegroup_symbol": "P4/mmm", "spacegroup_number": 123} | {
"composition": "TbCoC",
"spacegroup_number": 123,
"spacegroup_symbol": "P4/mmm"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Zr2CuTc\nTarget Space Group: Fm-3m (Number: 225)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
... | {"composition": "Zr2CuTc", "spacegroup_symbol": "Fm-3m", "spacegroup_number": 225} | {
"composition": "Zr2CuTc",
"spacegroup_number": 225,
"spacegroup_symbol": "Fm-3m"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: MgCN2\nTarget Space Group: R-3mH (Number: 166)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
... | {"composition": "MgCN2", "spacegroup_symbol": "R-3mH", "spacegroup_number": 166} | {
"composition": "MgCN2",
"spacegroup_number": 166,
"spacegroup_symbol": "R-3mH"
} | symmetry-constrained-generation |
[
{
"content": "Generate a fully relaxed CIF for the following material.\nComposition: Rb\nTarget Space Group: P1 (Number: 1)\n\nRequirements:\n1. Use <think> tags to reason through Wyckoff positions and lattice parameters.\n2. Use <answer> tags to provide the final CIF string.\n",
"role": "user"
}
] | {"composition": "Rb", "spacegroup_symbol": "P1", "spacegroup_number": 1} | {
"composition": "Rb",
"spacegroup_number": 1,
"spacegroup_symbol": "P1"
} | symmetry-constrained-generation |
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