crystcif-parse
Version:
A parser for crystallographic CIF files
3,403 lines • 2.18 MB
JSON
{
"1": {
"pointgroup_international": "C1",
"schoenflies": "C1^1",
"pointgroup_schoenflies": "1",
"international_short": "P1",
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"number": 1,
"choice": "",
"international_full": "P 1",
"hall_symbol": "P 1",
"international": "P 1",
"arithmetic_crystal_class_number": 1,
"arithmetic_crystal_class_symbol": "1P"
},
"2": {
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"schoenflies": "Ci^1",
"pointgroup_schoenflies": "-1",
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"number": 2,
"choice": "",
"international_full": "P -1",
"hall_symbol": "-P 1",
"international": "P -1",
"arithmetic_crystal_class_number": 2,
"arithmetic_crystal_class_symbol": "-1P"
},
"3": {
"pointgroup_international": "C2",
"schoenflies": "C2^1",
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"number": 3,
"choice": "b",
"international_full": "P 1 2 1",
"hall_symbol": "P 2y",
"international": "P 2 = P 1 2 1",
"arithmetic_crystal_class_number": 3,
"arithmetic_crystal_class_symbol": "2P"
},
"4": {
"pointgroup_international": "C2",
"schoenflies": "C2^1",
"pointgroup_schoenflies": "2",
"international_short": "P2",
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"number": 3,
"choice": "c",
"international_full": "P 1 1 2",
"hall_symbol": "P 2",
"international": "P 2 = P 1 1 2",
"arithmetic_crystal_class_number": 3,
"arithmetic_crystal_class_symbol": "2P"
},
"5": {
"pointgroup_international": "C2",
"schoenflies": "C2^1",
"pointgroup_schoenflies": "2",
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"number": 3,
"choice": "a",
"international_full": "P 2 1 1",
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"international": "P 2 = P 2 1 1",
"arithmetic_crystal_class_number": 3,
"arithmetic_crystal_class_symbol": "2P"
},
"6": {
"pointgroup_international": "C2",
"schoenflies": "C2^2",
"pointgroup_schoenflies": "2",
"international_short": "P2_1",
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"number": 4,
"choice": "b",
"international_full": "P 1 2_1 1",
"hall_symbol": "P 2yb",
"international": "P 2_1 = P 1 2_1 1",
"arithmetic_crystal_class_number": 3,
"arithmetic_crystal_class_symbol": "2P"
},
"7": {
"pointgroup_international": "C2",
"schoenflies": "C2^2",
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"international_short": "P2_1",
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"number": 4,
"choice": "c",
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"arithmetic_crystal_class_number": 3,
"arithmetic_crystal_class_symbol": "2P"
},
"8": {
"pointgroup_international": "C2",
"schoenflies": "C2^2",
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"international_short": "P2_1",
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"choice": "a",
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"hall_symbol": "P 2xa",
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"arithmetic_crystal_class_number": 3,
"arithmetic_crystal_class_symbol": "2P"
},
"9": {
"pointgroup_international": "C2",
"schoenflies": "C2^3",
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"choice": "b1",
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"arithmetic_crystal_class_number": 4,
"arithmetic_crystal_class_symbol": "2C"
},
"10": {
"pointgroup_international": "C2",
"schoenflies": "C2^3",
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"international_short": "C2",
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"arithmetic_crystal_class_number": 4,
"arithmetic_crystal_class_symbol": "2C"
},
"11": {
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"12": {
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"choice": "c1",
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},
"13": {
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"choice": "c2",
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"arithmetic_crystal_class_number": 4,
"arithmetic_crystal_class_symbol": "2C"
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"14": {
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"15": {
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},
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},
"18": {
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"hall_symbol": "P -2y",
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"arithmetic_crystal_class_number": 5,
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},
"19": {
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},
"20": {
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},
"21": {
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0,
-1,
0
],
[
0,
0,
1
]
]
],
"number": 7,
"choice": "b1",
"international_full": "P 1 c 1",
"hall_symbol": "P -2yc",
"international": "P c = P 1 c 1",
"arithmetic_crystal_class_number": 5,
"arithmetic_crystal_class_symbol": "mP"
},
"22": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^2",
"pointgroup_schoenflies": "m",
"international_short": "Pc",
"translations": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.0,
0.5
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],
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[
[
1,
0,
0
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[
0,
1,
0
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[
0,
0,
1
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],
[
[
1,
0,
0
],
[
0,
-1,
0
],
[
0,
0,
1
]
]
],
"number": 7,
"choice": "b2",
"international_full": "P 1 n 1",
"hall_symbol": "P -2yac",
"international": "P c = P 1 n 1",
"arithmetic_crystal_class_number": 5,
"arithmetic_crystal_class_symbol": "mP"
},
"23": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^2",
"pointgroup_schoenflies": "m",
"international_short": "Pc",
"translations": [
[
0.0,
0.0,
0.0
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[
0.5,
0.0,
0.0
]
],
"rotations": [
[
[
1,
0,
0
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[
0,
1,
0
],
[
0,
0,
1
]
],
[
[
1,
0,
0
],
[
0,
-1,
0
],
[
0,
0,
1
]
]
],
"number": 7,
"choice": "b3",
"international_full": "P 1 a 1",
"hall_symbol": "P -2ya",
"international": "P c = P 1 a 1",
"arithmetic_crystal_class_number": 5,
"arithmetic_crystal_class_symbol": "mP"
},
"24": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^2",
"pointgroup_schoenflies": "m",
"international_short": "Pc",
"translations": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.0,
0.0
]
],
"rotations": [
[
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
],
[
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
-1
]
]
],
"number": 7,
"choice": "c1",
"international_full": "P 1 1 a",
"hall_symbol": "P -2a",
"international": "P c = P 1 1 a",
"arithmetic_crystal_class_number": 5,
"arithmetic_crystal_class_symbol": "mP"
},
"25": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^2",
"pointgroup_schoenflies": "m",
"international_short": "Pc",
"translations": [
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
]
],
"rotations": [
[
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
],
[
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
-1
]
]
],
"number": 7,
"choice": "c2",
"international_full": "P 1 1 n",
"hall_symbol": "P -2ab",
"international": "P c = P 1 1 n",
"arithmetic_crystal_class_number": 5,
"arithmetic_crystal_class_symbol": "mP"
},
"26": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^2",
"pointgroup_schoenflies": "m",
"international_short": "Pc",
"translations": [
[
0.0,
0.0,
0.0
],
[
0.0,
0.5,
0.0
]
],
"rotations": [
[
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
],
[
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
-1
]
]
],
"number": 7,
"choice": "c3",
"international_full": "P 1 1 b",
"hall_symbol": "P -2b",
"international": "P c = P 1 1 b = P b",
"arithmetic_crystal_class_number": 5,
"arithmetic_crystal_class_symbol": "mP"
},
"27": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^2",
"pointgroup_schoenflies": "m",
"international_short": "Pc",
"translations": [
[
0.0,
0.0,
0.0
],
[
0.0,
0.5,
0.0
]
],
"rotations": [
[
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
],
[
[
-1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
]
],
"number": 7,
"choice": "a1",
"international_full": "P b 1 1",
"hall_symbol": "P -2xb",
"international": "P c = P b 1 1",
"arithmetic_crystal_class_number": 5,
"arithmetic_crystal_class_symbol": "mP"
},
"28": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^2",
"pointgroup_schoenflies": "m",
"international_short": "Pc",
"translations": [
[
0.0,
0.0,
0.0
],
[
0.0,
0.5,
0.5
]
],
"rotations": [
[
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
],
[
[
-1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
]
],
"number": 7,
"choice": "a2",
"international_full": "P n 1 1",
"hall_symbol": "P -2xbc",
"international": "P c = P n 1 1",
"arithmetic_crystal_class_number": 5,
"arithmetic_crystal_class_symbol": "mP"
},
"29": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^2",
"pointgroup_schoenflies": "m",
"international_short": "Pc",
"translations": [
[
0.0,
0.0,
0.0
],
[
0.0,
0.0,
0.5
]
],
"rotations": [
[
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
],
[
[
-1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
]
],
"number": 7,
"choice": "a3",
"international_full": "P c 1 1",
"hall_symbol": "P -2xc",
"international": "P c = P c 1 1",
"arithmetic_crystal_class_number": 5,
"arithmetic_crystal_class_symbol": "mP"
},
"30": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^3",
"pointgroup_schoenflies": "m",
"international_short": "Cm",
"translations": [
[
0.0,
0.0,
0.0
],
[
0.0,
0.0,
0.0
],
[
0.5,
0.5,
0.0
],
[
0.5,
0.5,
0.0
]
],
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[
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
],
[
[
1,
0,
0
],
[
0,
-1,
0
],
[
0,
0,
1
]
],
[
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
],
[
[
1,
0,
0
],
[
0,
-1,
0
],
[
0,
0,
1
]
]
],
"number": 8,
"choice": "b1",
"international_full": "C 1 m 1",
"hall_symbol": "C -2y",
"international": "C m = C 1 m 1",
"arithmetic_crystal_class_number": 6,
"arithmetic_crystal_class_symbol": "mC"
},
"31": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^3",
"pointgroup_schoenflies": "m",
"international_short": "Cm",
"translations": [
[
0.0,
0.0,
0.0
],
[
0.0,
0.0,
0.0
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[
0.0,
0.5,
0.5
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[
0.0,
0.5,
0.5
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[
[
1,
0,
0
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[
0,
1,
0
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[
0,
0,
1
]
],
[
[
1,
0,
0
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[
0,
-1,
0
],
[
0,
0,
1
]
],
[
[
1,
0,
0
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[
0,
1,
0
],
[
0,
0,
1
]
],
[
[
1,
0,
0
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[
0,
-1,
0
],
[
0,
0,
1
]
]
],
"number": 8,
"choice": "b2",
"international_full": "A 1 m 1",
"hall_symbol": "A -2y",
"international": "C m = A 1 m 1",
"arithmetic_crystal_class_number": 6,
"arithmetic_crystal_class_symbol": "mC"
},
"32": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^3",
"pointgroup_schoenflies": "m",
"international_short": "Cm",
"translations": [
[
0.0,
0.0,
0.0
],
[
0.0,
0.0,
0.0
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[
0.5,
0.5,
0.5
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[
0.5,
0.5,
0.5
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],
"rotations": [
[
[
1,
0,
0
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[
0,
1,
0
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[
0,
0,
1
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[
[
1,
0,
0
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[
0,
-1,
0
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[
0,
0,
1
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[
[
1,
0,
0
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[
0,
1,
0
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[
0,
0,
1
]
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[
[
1,
0,
0
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[
0,
-1,
0
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[
0,
0,
1
]
]
],
"number": 8,
"choice": "b3",
"international_full": "I 1 m 1",
"hall_symbol": "I -2y",
"international": "C m = I 1 m 1",
"arithmetic_crystal_class_number": 6,
"arithmetic_crystal_class_symbol": "mC"
},
"33": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^3",
"pointgroup_schoenflies": "m",
"international_short": "Cm",
"translations": [
[
0.0,
0.0,
0.0
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[
0.0,
0.0,
0.0
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[
0.0,
0.5,
0.5
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[
0.0,
0.5,
0.5
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],
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[
[
1,
0,
0
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[
0,
1,
0
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[
0,
0,
1
]
],
[
[
1,
0,
0
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[
0,
1,
0
],
[
0,
0,
-1
]
],
[
[
1,
0,
0
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[
0,
1,
0
],
[
0,
0,
1
]
],
[
[
1,
0,
0
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[
0,
1,
0
],
[
0,
0,
-1
]
]
],
"number": 8,
"choice": "c1",
"international_full": "A 1 1 m",
"hall_symbol": "A -2",
"international": "C m = A 1 1 m",
"arithmetic_crystal_class_number": 6,
"arithmetic_crystal_class_symbol": "mC"
},
"34": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^3",
"pointgroup_schoenflies": "m",
"international_short": "Cm",
"translations": [
[
0.0,
0.0,
0.0
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[
0.0,
0.0,
0.0
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[
0.5,
0.0,
0.5
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[
0.5,
0.0,
0.5
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"rotations": [
[
[
1,
0,
0
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[
0,
1,
0
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[
0,
0,
1
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],
[
[
1,
0,
0
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[
0,
1,
0
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[
0,
0,
-1
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[
[
1,
0,
0
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[
0,
1,
0
],
[
0,
0,
1
]
],
[
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
-1
]
]
],
"number": 8,
"choice": "c2",
"international_full": "B 1 1 m",
"hall_symbol": "B -2",
"international": "C m = B 1 1 m = B m",
"arithmetic_crystal_class_number": 6,
"arithmetic_crystal_class_symbol": "mC"
},
"35": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^3",
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"international_short": "Cm",
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[
0.0,
0.0,
0.0
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[
0.0,
0.0,
0.0
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[
0.5,
0.5,
0.5
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[
0.5,
0.5,
0.5
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],
"rotations": [
[
[
1,
0,
0
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[
0,
1,
0
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[
0,
0,
1
]
],
[
[
1,
0,
0
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[
0,
1,
0
],
[
0,
0,
-1
]
],
[
[
1,
0,
0
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[
0,
1,
0
],
[
0,
0,
1
]
],
[
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
-1
]
]
],
"number": 8,
"choice": "c3",
"international_full": "I 1 1 m",
"hall_symbol": "I -2",
"international": "C m = I 1 1 m",
"arithmetic_crystal_class_number": 6,
"arithmetic_crystal_class_symbol": "mC"
},
"36": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^3",
"pointgroup_schoenflies": "m",
"international_short": "Cm",
"translations": [
[
0.0,
0.0,
0.0
],
[
0.0,
0.0,
0.0
],
[
0.5,
0.0,
0.5
],
[
0.5,
0.0,
0.5
]
],
"rotations": [
[
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
],
[
[
-1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
],
[
[
1,
0,
0
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[
0,
1,
0
],
[
0,
0,
1
]
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[
[
-1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
]
],
"number": 8,
"choice": "a1",
"international_full": "B m 1 1",
"hall_symbol": "B -2x",
"international": "C m = B m 1 1",
"arithmetic_crystal_class_number": 6,
"arithmetic_crystal_class_symbol": "mC"
},
"37": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^3",
"pointgroup_schoenflies": "m",
"international_short": "Cm",
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0.0,
0.0,
0.0
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[
0.0,
0.0,
0.0
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[
0.5,
0.5,
0.0
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[
0.5,
0.5,
0.0
]
],
"rotations": [
[
[
1,
0,
0
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[
0,
1,
0
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[
0,
0,
1
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[
[
-1,
0,
0
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[
0,
1,
0
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[
0,
0,
1
]
],
[
[
1,
0,
0
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[
0,
1,
0
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[
0,
0,
1
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],
[
[
-1,
0,
0
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[
0,
1,
0
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[
0,
0,
1
]
]
],
"number": 8,
"choice": "a2",
"international_full": "C m 1 1",
"hall_symbol": "C -2x",
"international": "C m = C m 1 1",
"arithmetic_crystal_class_number": 6,
"arithmetic_crystal_class_symbol": "mC"
},
"38": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^3",
"pointgroup_schoenflies": "m",
"international_short": "Cm",
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0.0,
0.0,
0.0
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[
0.0,
0.0,
0.0
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[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
],
"rotations": [
[
[
1,
0,
0
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[
0,
1,
0
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[
0,
0,
1
]
],
[
[
-1,
0,
0
],
[
0,
1,
0
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[
0,
0,
1
]
],
[
[
1,
0,
0
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[
0,
1,
0
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[
0,
0,
1
]
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[
[
-1,
0,
0
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[
0,
1,
0
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[
0,
0,
1
]
]
],
"number": 8,
"choice": "a3",
"international_full": "I m 1 1",
"hall_symbol": "I -2x",
"international": "C m = I m 1 1",
"arithmetic_crystal_class_number": 6,
"arithmetic_crystal_class_symbol": "mC"
},
"39": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^4",
"pointgroup_schoenflies": "m",
"international_short": "Cc",
"translations": [
[
0.0,
0.0,
0.0
],
[
0.0,
0.0,
0.5
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[
0.5,
0.5,
0.0
],
[
0.5,
0.5,
0.5
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[
[
1,
0,
0
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[
0,
1,
0
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[
0,
0,
1
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],
[
[
1,
0,
0
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[
0,
-1,
0
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[
0,
0,
1
]
],
[
[
1,
0,
0
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[
0,
1,
0
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[
0,
0,
1
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],
[
[
1,
0,
0
],
[
0,
-1,
0
],
[
0,
0,
1
]
]
],
"number": 9,
"choice": "b1",
"international_full": "C 1 c 1",
"hall_symbol": "C -2yc",
"international": "C c = C 1 c 1",
"arithmetic_crystal_class_number": 6,
"arithmetic_crystal_class_symbol": "mC"
},
"40": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^4",
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"international_short": "Cc",
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0.0,
0.0,
0.0
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[
0.5,
0.0,
0.5
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[
0.0,
0.5,
0.5
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[
0.5,
0.5,
0.0
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[
1,
0,
0
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[
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1,
0
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1
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[
[
1,
0,
0
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[
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-1,
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[
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0,
1
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[
[
1,
0,
0
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[
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0
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[
0,
0,
1
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[
[
1,
0,
0
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[
0,
-1,
0
],
[
0,
0,
1
]
]
],
"number": 9,
"choice": "b2",
"international_full": "A 1 n 1",
"hall_symbol": "A -2yac",
"international": "C c = A 1 n 1",
"arithmetic_crystal_class_number": 6,
"arithmetic_crystal_class_symbol": "mC"
},
"41": {
"pointgroup_international": "Cs",
"schoenflies": "Cs^4",
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"international_short": "Cc",
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[
0.0,
0.0,
0.0
],
[
0.5,
0.0,
0.0
],
[
0.5,
0.5,
0.5
],
[
0.0,
0.5,
0.5
]
],
"rotations": [
[
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
],
[
[
1,
0,
0
],
[
0,
-1,
0
],
[
0,
0,
1
]
],
[
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
],
[
[
1,
0,
0
],
[
0,
-1,
0
],
[
0,
0,
1
]
]
],
"number": 9,
"choice": "b3",
"international_full": "I 1 a 1",
"hall_symbol": "I -2ya",
"international": "C c = I 1 a 1",
"arithmetic_crystal_class_number": 6,
"arithmetic_cry