immutable_id
stringlengths 4
13
⌀ | species
listlengths 0
9
| stoichiometry
stringlengths 1
18
⌀ | space_group_moyo
int64 1
230
⌀ | space_group_sga
int64 1
230
⌀ | num_atoms
int64 1
444
⌀ | rms
float64 0
0.3
⌀ | rms_non_primitive
float64 0
0.3
⌀ | a
float64 0.99
75.5
⌀ | c/a
float64 0.07
52.3
⌀ | pearson_symbol
stringlengths 3
6
⌀ | pearson_moyo
stringlengths 3
6
⌀ | wyckoff_representatives
listlengths 0
360
| comparison_status
stringclasses 2
values | comparison_status_non_primitive
stringclasses 2
values | a_std
float64 1.26
205
⌀ | c_std/a_std
float64 0.03
95.5
⌀ | error
stringclasses 5
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1196446
|
[
"Li",
"As",
"H",
"S",
"O"
] |
AB3C4D8E16
| 13
| 13
| 128
| 0
| 0
| 10.223945
| 1.419964
|
mP128
| null |
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] |
MATCH
|
MATCH
| 10.223945
| 1.419964
| null |
mp-774651
|
[
"Li",
"Zn",
"As",
"H",
"O"
] |
ABCD2E5
| 33
| 33
| 40
| 0
| 0
| 11.086212
| 0.47045
|
oP40
| null |
[
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] |
MATCH
|
MATCH
| 11.086212
| 0.47045
| null |
agm005415715
|
[
"Sr",
"Sb"
] |
AB4
| 229
| 229
| 5
| 0
| null | 6.175367
| 1
|
cI10
| null |
[
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] |
MATCH
|
MISMATCH
| 7.1307
| 1
| null |
mp-735578
|
[
"Sr",
"Mo",
"As",
"H",
"O"
] |
ABCD3E8
| 15
| 15
| 56
| 0
| null | 9.390483
| 1.05607
|
mS112
|
mC112
|
[
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] |
MATCH
|
MISMATCH
| 30.906155
| 0.320875
|
PEARSON_MISMATCH
|
mp-1221862
|
[
"Na",
"As",
"P",
"H",
"O"
] |
ABC4D22E30
| 7
| 7
| 116
| 0
| 0
| 9.381338
| 1.1767
|
mP116
| null |
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{
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{
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{
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},
{
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{
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],
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{
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0.54364899,
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{
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1
],
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},
{
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0.92826236,
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1
],
"multiplicity": 2,
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},
{
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},
{
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],
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},
{
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1
],
"multiplicity": 2,
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},
{
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],
"multiplicity": 2,
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},
{
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1
],
"multiplicity": 2,
"specie": "O",
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}
] |
MATCH
|
MATCH
| 9.381338
| 1.428233
| null |
agm004270706
|
[
"Ir",
"Os",
"Y"
] |
ABC2
| 47
| 47
| 4
| 0
| 0
| 2.967755
| 1.622159
|
oP4
| null |
[
{
"anchor": [
0.5,
0,
0.5,
1
],
"multiplicity": 1,
"specie": "Ir",
"stoichiometry_letter": "C",
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},
{
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0,
0,
0,
1
],
"multiplicity": 1,
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},
{
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0.5,
0.5,
0,
1
],
"multiplicity": 1,
"specie": "Os",
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},
{
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0,
0.5,
0.5,
1
],
"multiplicity": 1,
"specie": "Y",
"stoichiometry_letter": "B",
"wyckoff_letter": "g"
}
] |
MATCH
|
MATCH
| 4.706265
| 1.022928
| null |
agm003834826
|
[
"K",
"Mn",
"W"
] |
ABC2
| 47
| 47
| 4
| 0
| 0
| 2.763228
| 1.779579
|
oP4
| null |
[
{
"anchor": [
0.5,
0,
0.5,
1
],
"multiplicity": 1,
"specie": "K",
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},
{
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0,
0,
0,
1
],
"multiplicity": 1,
"specie": "Mn",
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},
{
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0,
0.5,
0.5,
1
],
"multiplicity": 1,
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},
{
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0.5,
0.5,
0,
1
],
"multiplicity": 1,
"specie": "W",
"stoichiometry_letter": "B",
"wyckoff_letter": "f"
}
] |
MATCH
|
MATCH
| 4.917384
| 1.132144
| null |
oqmd-3990703
|
[
"K",
"Nb",
"Ni"
] |
ABC
| 216
| 216
| 3
| 0.000002
| null | 4.497775
| 1
|
cF12
| null |
[
{
"anchor": [
0.75,
0.75,
0.75,
1
],
"multiplicity": 4,
"specie": "K",
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},
{
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0,
0,
0,
1
],
"multiplicity": 4,
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},
{
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0.25,
0.25,
0.25,
1
],
"multiplicity": 4,
"specie": "Ni",
"stoichiometry_letter": "A",
"wyckoff_letter": "c"
}
] |
MATCH
|
MISMATCH
| 6.360814
| 1
| null |
agm002089781
|
[
"K",
"Nb",
"Ni"
] |
ABC
| 6
| 47
| 3
| 0
| 0
| 2.849225
| 2.206812
|
mP3
| null |
[
{
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0.7075630200000002,
0,
0.24634727,
1
],
"multiplicity": 1,
"specie": "K",
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},
{
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0.20757141,
0.5,
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],
"multiplicity": 1,
"specie": "Nb",
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},
{
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0.20737557,
0,
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1
],
"multiplicity": 1,
"specie": "Ni",
"stoichiometry_letter": "A",
"wyckoff_letter": "a"
}
] |
MATCH
|
MATCH
| 6.287702
| 0.453142
| null |
oqmd-6128763
|
[
"B",
"Co",
"N",
"Sm",
"Tm"
] |
AB2C2D2E3
| 139
| 139
| 10
| 0
| null | 10.192371
| 1
|
tI20
| null |
[
{
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0,
0,
0.19411160626991358,
1
],
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"specie": "B",
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},
{
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0,
0.5,
0.25,
1
],
"multiplicity": 4,
"specie": "Co",
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},
{
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1.3877787807814457e-17,
0,
0.11764671763990098,
1
],
"multiplicity": 4,
"specie": "N",
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},
{
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0,
0,
0.5,
1
],
"multiplicity": 2,
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},
{
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0,
5.551115123125783e-17,
0.37528255942072264,
1
],
"multiplicity": 4,
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},
{
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8.271806125530277e-24,
0,
0,
1
],
"multiplicity": 2,
"specie": "Tm",
"stoichiometry_letter": "E",
"wyckoff_letter": "a"
}
] |
MATCH
|
MISMATCH
| 3.527895
| 5.602423
| null |
agm002982213
|
[
"H",
"Tl",
"Mg"
] |
AB2C2
| 127
| 127
| 10
| 0
| 0
| 6.100528
| 0.849127
|
tP10
| null |
[
{
"anchor": [
0.26428222999999995,
0.7642822300000001,
0,
1
],
"multiplicity": 4,
"specie": "H",
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"wyckoff_letter": "g"
},
{
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0.31215099,
0.81215099,
0.5,
1
],
"multiplicity": 4,
"specie": "Tl",
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},
{
"anchor": [
0,
0,
0,
1
],
"multiplicity": 2,
"specie": "Mg",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
}
] |
MATCH
|
MATCH
| 6.100528
| 0.849127
| null |
agm002680165
|
[
"H",
"Zn",
"Mn"
] |
ABC2
| 225
| 225
| 4
| 0
| null | 3.614497
| 1
|
cF16
| null |
[
{
"anchor": [
0.25,
0.25,
0.25,
1
],
"multiplicity": 8,
"specie": "H",
"stoichiometry_letter": "A",
"wyckoff_letter": "c"
},
{
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0.5,
0.5,
0.5,
1
],
"multiplicity": 4,
"specie": "Zn",
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},
{
"anchor": [
0,
0,
0,
1
],
"multiplicity": 4,
"specie": "Mn",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
}
] |
MATCH
|
MISMATCH
| 5.111671
| 1
| null |
agm001819839
|
[
"Mo",
"Pd",
"H"
] |
A3B5C12
| 230
| 230
| 80
| 0
| null | 9.513093
| 1
|
cI160
| null |
[
{
"anchor": [
0.125,
0,
0.25,
1
],
"multiplicity": 24,
"specie": "Mo",
"stoichiometry_letter": "C",
"wyckoff_letter": "c"
},
{
"anchor": [
0.375,
0,
0.25,
1
],
"multiplicity": 24,
"specie": "Pd",
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"wyckoff_letter": "d"
},
{
"anchor": [
0,
0,
0,
1
],
"multiplicity": 16,
"specie": "Pd",
"stoichiometry_letter": "B",
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},
{
"anchor": [
0.239042105,
0.906780495,
0.6770172350000001,
1
],
"multiplicity": 96,
"specie": "H",
"stoichiometry_letter": "A",
"wyckoff_letter": "h"
}
] |
MATCH
|
MISMATCH
| 10.984773
| 1
| null |
agm003233784
|
[
"Na",
"Cu",
"B",
"P",
"O"
] |
ABCD3E7
| 11
| 11
| 26
| 0
| 0
| 7.537902
| 1.150601
|
mP26
| null |
[
{
"anchor": [
0.91562145,
0.25,
0.2198917600000001,
1
],
"multiplicity": 2,
"specie": "Na",
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"wyckoff_letter": "e"
},
{
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0.27523758,
0.98883865,
0.2625370600000001,
1
],
"multiplicity": 4,
"specie": "Na",
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},
{
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0.34374769000000005,
0.25,
0.7879480299999999,
1
],
"multiplicity": 2,
"specie": "Cu",
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},
{
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0.07537653999999994,
0.25,
0.7233346699999998,
1
],
"multiplicity": 2,
"specie": "B",
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},
{
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0.25,
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1
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"multiplicity": 2,
"specie": "P",
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},
{
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0.92349281,
0.25,
0.69196444,
1
],
"multiplicity": 2,
"specie": "O",
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},
{
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0.14722769999999996,
0.25,
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1
],
"multiplicity": 2,
"specie": "O",
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},
{
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0.19414421000000004,
0.25,
0.52444228,
1
],
"multiplicity": 2,
"specie": "O",
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},
{
"anchor": [
0.31680288,
0.91685744,
0.7826710699999999,
1
],
"multiplicity": 4,
"specie": "O",
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},
{
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0.53629232,
0.25,
0.5875746,
1
],
"multiplicity": 2,
"specie": "O",
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},
{
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0.43058958,
0.25,
0.13027940999999998,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "e"
}
] |
MATCH
|
MATCH
| 8.673114
| 0.577739
| null |
mp-1045705
|
[
"Zn",
"Sb",
"As",
"Se",
"O"
] |
ABCD2E7
| 2
| 88
| 96
| 0
| 0
| 10.607985
| 1.296097
|
aP96
|
tP96
|
[
{
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0.46699720999999994,
0.6138708799999999,
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1
],
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},
{
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1
],
"multiplicity": 2,
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},
{
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1
],
"multiplicity": 2,
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},
{
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],
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},
{
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1
],
"multiplicity": 2,
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},
{
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],
"multiplicity": 2,
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},
{
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],
"multiplicity": 2,
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},
{
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"multiplicity": 2,
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},
{
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0.5423082499999998,
0.5325053099999999,
0.83203307,
1
],
"multiplicity": 2,
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},
{
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0.8805252600000002,
0.41023478999999996,
0.21378776000000005,
1
],
"multiplicity": 2,
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},
{
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0.9938795500000002,
0.91124611,
0.714529,
1
],
"multiplicity": 2,
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},
{
"anchor": [
0.07452585,
0.3318248599999999,
0.46784042,
1
],
"multiplicity": 2,
"specie": "As",
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},
{
"anchor": [
0.2902072200000001,
0.71451579,
0.58940028,
1
],
"multiplicity": 2,
"specie": "As",
"stoichiometry_letter": "B",
"wyckoff_letter": "i"
},
{
"anchor": [
0.4059251699999997,
0.9673703000000001,
0.6663827500000001,
1
],
"multiplicity": 2,
"specie": "As",
"stoichiometry_letter": "B",
"wyckoff_letter": "i"
},
{
"anchor": [
0.6249474199999998,
0.83107926,
0.9672509300000001,
1
],
"multiplicity": 2,
"specie": "As",
"stoichiometry_letter": "B",
"wyckoff_letter": "i"
},
{
"anchor": [
0.09298032000000012,
0.78693393,
0.9114057199999999,
1
],
"multiplicity": 2,
"specie": "As",
"stoichiometry_letter": "B",
"wyckoff_letter": "i"
},
{
"anchor": [
0.75755639,
0.50998575,
0.49821132999999995,
1
],
"multiplicity": 2,
"specie": "Se",
"stoichiometry_letter": "D",
"wyckoff_letter": "i"
},
{
"anchor": [
0.26471264000000005,
0.9912173300000001,
0.0014698400000000352,
1
],
"multiplicity": 2,
"specie": "Se",
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},
{
"anchor": [
0.7320139300000001,
0.0009173299999999385,
0.5116780699999999,
1
],
"multiplicity": 2,
"specie": "Se",
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},
{
"anchor": [
0.25600068,
0.50152721,
0.009752000000000018,
1
],
"multiplicity": 2,
"specie": "Se",
"stoichiometry_letter": "D",
"wyckoff_letter": "i"
},
{
"anchor": [
0.07503393999999997,
0.1349937699999999,
0.9906748200000001,
1
],
"multiplicity": 2,
"specie": "O",
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"wyckoff_letter": "i"
},
{
"anchor": [
0.1085972799999998,
0.8745534800000001,
0.7966623300000001,
1
],
"multiplicity": 2,
"specie": "O",
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},
{
"anchor": [
0.7754655500000001,
0.09411464999999997,
0.59846936,
1
],
"multiplicity": 2,
"specie": "O",
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},
{
"anchor": [
0.7194695799999999,
0.9546980500000001,
0.2246102199999999,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.3741280800000001,
0.40274899,
0.5946518,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.1279338699999999,
0.9031819,
0.09408944000000002,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.71976858,
0.47316802999999996,
0.86360722,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.6025793400000001,
0.45435824999999996,
0.72324235,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.19096603,
0.29459900000000006,
0.75125578,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.6752856199999999,
0.72253466,
0.04485227000000005,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.0578954599999999,
0.75129085,
0.20519106999999998,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.05559820999999998,
0.22353031999999995,
0.54615562,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.20943646999999999,
0.49183623,
0.86373276,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.34114807999999996,
0.05025776000000004,
0.56356413,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.72088694,
0.37331927,
0.29563806,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.44289817,
0.97437791,
0.36342865,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.41651333,
0.8633404,
0.02778123000000002,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.2984815099999999,
0.6366268799999999,
0.4914637499999999,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.54503294,
0.54922003,
0.0650104099999999,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.7364518099999999,
0.20523599000000003,
0.7499038,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.90579008,
0.43562327999999995,
0.5489735600000001,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.51477256,
0.74861369,
0.29374545,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.9842949700000001,
0.29526684999999997,
0.12565049000000003,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.90645525,
0.20384152999999994,
0.37345674,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.8070797500000002,
0.63663771,
0.47267431,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.6112013399999998,
0.9343157500000001,
0.04822406000000006,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.031665010000000104,
0.59446028,
0.09713883999999985,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.06367889000000015,
0.008842560000000055,
0.63736054,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
}
] |
MATCH
|
MATCH
| 10.607985
| 1.29562
|
PEARSON_MISMATCH
|
oqmd-9972895
|
[
"B",
"Er",
"Fe",
"N",
"Tm"
] |
AB2C2D2E3
| 139
| 139
| 10
| 0.000001
| null | 10.388932
| 1
|
tI20
| null |
[
{
"anchor": [
0,
0,
0.18686850160548346,
1
],
"multiplicity": 4,
"specie": "B",
"stoichiometry_letter": "D",
"wyckoff_letter": "e"
},
{
"anchor": [
0,
0,
0.3789527138367159,
1
],
"multiplicity": 4,
"specie": "Er",
"stoichiometry_letter": "C",
"wyckoff_letter": "e"
},
{
"anchor": [
0,
0.5,
0.25,
1
],
"multiplicity": 4,
"specie": "Fe",
"stoichiometry_letter": "B",
"wyckoff_letter": "d"
},
{
"anchor": [
0,
0,
0.11328281841415663,
1
],
"multiplicity": 4,
"specie": "N",
"stoichiometry_letter": "A",
"wyckoff_letter": "e"
},
{
"anchor": [
0,
0,
0.5,
1
],
"multiplicity": 2,
"specie": "N",
"stoichiometry_letter": "A",
"wyckoff_letter": "b"
},
{
"anchor": [
0,
1.6543612251060553e-24,
0,
1
],
"multiplicity": 2,
"specie": "Tm",
"stoichiometry_letter": "E",
"wyckoff_letter": "a"
}
] |
MATCH
|
MISMATCH
| 3.406045
| 5.934101
| null |
agm002835301
|
[
"H",
"Mo",
"Si"
] |
ABC2
| 122
| 122
| 8
| 0
| null | 4.389202
| 1.132333
|
tI16
| null |
[
{
"anchor": [
0.24339939999999993,
0.25,
0.125,
1
],
"multiplicity": 8,
"specie": "H",
"stoichiometry_letter": "A",
"wyckoff_letter": "d"
},
{
"anchor": [
0,
0,
0,
1
],
"multiplicity": 4,
"specie": "Mo",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0,
0,
0.5,
1
],
"multiplicity": 4,
"specie": "Si",
"stoichiometry_letter": "B",
"wyckoff_letter": "b"
}
] |
MATCH
|
MISMATCH
| 4.389202
| 1.768817
| null |
oqmd-7550478
|
[
"Au",
"Ba",
"Gd",
"Se",
"Te"
] |
ABCDE2
| 63
| 63
| 12
| 0.000001
| null | 7.894337
| 1.388525
|
oS24
|
oC24
|
[
{
"anchor": [
0,
0.5305657556179855,
0.25,
1
],
"multiplicity": 4,
"specie": "Au",
"stoichiometry_letter": "E",
"wyckoff_letter": "c"
},
{
"anchor": [
0,
0.26101944325251514,
0.25,
1
],
"multiplicity": 4,
"specie": "Ba",
"stoichiometry_letter": "D",
"wyckoff_letter": "c"
},
{
"anchor": [
0,
0,
1.3877787807814457e-17,
1
],
"multiplicity": 4,
"specie": "Gd",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0,
0.9255185222672593,
0.25,
1
],
"multiplicity": 4,
"specie": "Se",
"stoichiometry_letter": "B",
"wyckoff_letter": "c"
},
{
"anchor": [
0,
0.3565375943088145,
0.9483061918375241,
1
],
"multiplicity": 8,
"specie": "Te",
"stoichiometry_letter": "A",
"wyckoff_letter": "f"
}
] |
MATCH
|
MISMATCH
| 4.360828
| 2.513624
|
PEARSON_MISMATCH
|
oqmd-5110461
|
[
"K",
"Pa",
"Ta"
] |
ABC
| 216
| 216
| 3
| 0.000001
| null | 4.906
| 1
|
cF12
| null |
[
{
"anchor": [
6.617444900424222e-24,
1.3234889800848443e-23,
0,
1
],
"multiplicity": 4,
"specie": "K",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0.25,
0.25,
0.25,
1
],
"multiplicity": 4,
"specie": "Pa",
"stoichiometry_letter": "B",
"wyckoff_letter": "c"
},
{
"anchor": [
0.75,
0.75,
0.75,
1
],
"multiplicity": 4,
"specie": "Ta",
"stoichiometry_letter": "A",
"wyckoff_letter": "d"
}
] |
MATCH
|
MISMATCH
| 6.938132
| 1
| null |
agm005462847
|
[
"Ta",
"Sb"
] |
AB5
| 216
| 216
| 6
| 0
| null | 6.091285
| 1
|
cF24
| null |
[
{
"anchor": [
0,
0,
0,
1
],
"multiplicity": 4,
"specie": "Ta",
"stoichiometry_letter": "B",
"wyckoff_letter": "a"
},
{
"anchor": [
0.25,
0.25,
0.25,
1
],
"multiplicity": 4,
"specie": "Sb",
"stoichiometry_letter": "A",
"wyckoff_letter": "c"
},
{
"anchor": [
0.6255489325000001,
0.6255489325000001,
0.6255489325,
1
],
"multiplicity": 16,
"specie": "Sb",
"stoichiometry_letter": "A",
"wyckoff_letter": "e"
}
] |
MATCH
|
MISMATCH
| 8.614378
| 1
| null |
agm002664235
|
[
"Te",
"Co",
"Hg"
] |
ABC2
| 225
| 225
| 4
| 0
| null | 5.062458
| 1
|
cF16
| null |
[
{
"anchor": [
0.25,
0.25,
0.25,
1
],
"multiplicity": 8,
"specie": "Te",
"stoichiometry_letter": "A",
"wyckoff_letter": "c"
},
{
"anchor": [
0,
0,
0,
1
],
"multiplicity": 4,
"specie": "Co",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0.5,
0.5,
0.5,
1
],
"multiplicity": 4,
"specie": "Hg",
"stoichiometry_letter": "B",
"wyckoff_letter": "b"
}
] |
MATCH
|
MISMATCH
| 7.159397
| 1
| null |
agm002105806
|
[
"Bi",
"P",
"Pd",
"Au",
"N"
] |
ABCDE
| 6
| 38
| 5
| 0
| 0
| 2.905108
| 3.048755
|
mP5
| null |
[
{
"anchor": [
0.25128632,
0.5,
0.01741318,
1
],
"multiplicity": 1,
"specie": "Bi",
"stoichiometry_letter": "D",
"wyckoff_letter": "b"
},
{
"anchor": [
0.8093186900000001,
0.5,
0.7881298200000001,
1
],
"multiplicity": 1,
"specie": "P",
"stoichiometry_letter": "B",
"wyckoff_letter": "b"
},
{
"anchor": [
0.9787981300000002,
0,
0.8730686200000001,
1
],
"multiplicity": 1,
"specie": "Pd",
"stoichiometry_letter": "A",
"wyckoff_letter": "a"
},
{
"anchor": [
0.50999475,
0,
0.14095388000000003,
1
],
"multiplicity": 1,
"specie": "Au",
"stoichiometry_letter": "E",
"wyckoff_letter": "a"
},
{
"anchor": [
0.6976321100000001,
0.5,
0.23313450000000002,
1
],
"multiplicity": 1,
"specie": "N",
"stoichiometry_letter": "C",
"wyckoff_letter": "b"
}
] |
MATCH
|
MATCH
| 8.856962
| 0.328003
| null |
agm004275448
|
[
"K",
"Se",
"W"
] |
ABC
| 156
| 156
| 3
| 0
| 0
| 3.269145
| 2.277653
|
hP3
|
tP3
|
[
{
"anchor": [
0,
0,
0.011506639999999999,
1
],
"multiplicity": 1,
"specie": "K",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0.6666666666666667,
0.33333333333333337,
0.38245077,
1
],
"multiplicity": 1,
"specie": "Se",
"stoichiometry_letter": "B",
"wyckoff_letter": "c"
},
{
"anchor": [
0.3333333333333334,
0.6666666666666667,
0.6060426,
1
],
"multiplicity": 1,
"specie": "W",
"stoichiometry_letter": "A",
"wyckoff_letter": "b"
}
] |
MATCH
|
MATCH
| 3.269145
| 2.277653
|
PEARSON_MISMATCH
|
agm004307923
|
[
"La",
"Re",
"Sr"
] |
ABC
| 156
| 156
| 3
| 0
| 0
| 4.873124
| 0.812462
|
hP3
|
tP3
|
[
{
"anchor": [
0,
0,
0.18056473999999997,
1
],
"multiplicity": 1,
"specie": "La",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0.3333333333333334,
0.6666666666666667,
0.14922472,
1
],
"multiplicity": 1,
"specie": "Re",
"stoichiometry_letter": "B",
"wyckoff_letter": "b"
},
{
"anchor": [
0.6666666666666666,
0.33333333333333337,
0.6702105499999998,
1
],
"multiplicity": 1,
"specie": "Sr",
"stoichiometry_letter": "A",
"wyckoff_letter": "c"
}
] |
MATCH
|
MATCH
| 4.873124
| 0.812462
|
PEARSON_MISMATCH
|
agm001022934
|
[
"H",
"Mo",
"Sn"
] |
ABC
| 12
| 12
| 6
| 0.000001
| null | 3.337489
| 1.44731
|
mS12
|
mC12
|
[
{
"anchor": [
0.26446897000000025,
0,
0.6238187599999999,
1
],
"multiplicity": 4,
"specie": "H",
"stoichiometry_letter": "C",
"wyckoff_letter": "i"
},
{
"anchor": [
0.3319856699999999,
0,
0.75867555,
1
],
"multiplicity": 4,
"specie": "Mo",
"stoichiometry_letter": "B",
"wyckoff_letter": "i"
},
{
"anchor": [
0.98001109,
0,
0.81478079,
1
],
"multiplicity": 4,
"specie": "Sn",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
}
] |
MATCH
|
MISMATCH
| 14.334884
| 0.456858
|
PEARSON_MISMATCH
|
agm003908881
|
[
"Li",
"Ni",
"Sb"
] |
ABC
| 156
| 156
| 3
| 0
| 0
| 3.249814
| 1.889663
|
hP3
|
tP3
|
[
{
"anchor": [
0,
0,
0.02286162,
1
],
"multiplicity": 1,
"specie": "Li",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0.6666666666666667,
0.33333333333333337,
0.3510688699999999,
1
],
"multiplicity": 1,
"specie": "Ni",
"stoichiometry_letter": "B",
"wyckoff_letter": "c"
},
{
"anchor": [
0.3333333333333334,
0.6666666666666667,
0.62606951,
1
],
"multiplicity": 1,
"specie": "Sb",
"stoichiometry_letter": "A",
"wyckoff_letter": "b"
}
] |
MATCH
|
MATCH
| 3.249814
| 1.889663
|
PEARSON_MISMATCH
|
agm002492784
|
[
"Sb",
"H",
"N"
] |
ABC3
| 221
| 221
| 5
| 0
| 0
| 4.543371
| 1
|
cP5
| null |
[
{
"anchor": [
0.5,
0,
0,
1
],
"multiplicity": 3,
"specie": "Sb",
"stoichiometry_letter": "A",
"wyckoff_letter": "d"
},
{
"anchor": [
0,
0,
0,
1
],
"multiplicity": 1,
"specie": "H",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0.5,
0.5,
0.5,
1
],
"multiplicity": 1,
"specie": "N",
"stoichiometry_letter": "B",
"wyckoff_letter": "b"
}
] |
MATCH
|
MATCH
| 4.543371
| 1
| null |
agm001738073
|
[
"H",
"Te",
"N"
] |
AB2C2
| 123
| 123
| 5
| 0
| 0
| 4.403264
| 0.779556
|
tP5
| null |
[
{
"anchor": [
0,
0,
0,
1
],
"multiplicity": 1,
"specie": "H",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0.5,
0.5,
0.5,
1
],
"multiplicity": 1,
"specie": "Te",
"stoichiometry_letter": "A",
"wyckoff_letter": "d"
},
{
"anchor": [
0,
0,
0.5,
1
],
"multiplicity": 1,
"specie": "Te",
"stoichiometry_letter": "A",
"wyckoff_letter": "b"
},
{
"anchor": [
0,
0.5,
0,
1
],
"multiplicity": 2,
"specie": "N",
"stoichiometry_letter": "B",
"wyckoff_letter": "f"
}
] |
MATCH
|
MATCH
| 4.403264
| 0.779556
| null |
oqmd-9427361
|
[
"Co",
"I",
"La"
] |
AB4C5
| 12
| 12
| 10
| 0.000001
| null | 9.976215
| 0.938732
|
mS20
|
mC20
|
[
{
"anchor": [
0,
0.5,
0,
1
],
"multiplicity": 2,
"specie": "Co",
"stoichiometry_letter": "C",
"wyckoff_letter": "b"
},
{
"anchor": [
0.8256381525771783,
0,
0.5137164954338873,
1
],
"multiplicity": 4,
"specie": "I",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.168085060885092,
0,
0.999314319887119,
1
],
"multiplicity": 4,
"specie": "I",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0,
0.5,
0.5,
1
],
"multiplicity": 2,
"specie": "I",
"stoichiometry_letter": "A",
"wyckoff_letter": "d"
},
{
"anchor": [
0.6316335183149365,
0,
0.8045362776299765,
1
],
"multiplicity": 4,
"specie": "La",
"stoichiometry_letter": "B",
"wyckoff_letter": "i"
},
{
"anchor": [
0.9986665249381529,
0,
0.21839942391689182,
1
],
"multiplicity": 4,
"specie": "La",
"stoichiometry_letter": "B",
"wyckoff_letter": "i"
}
] |
MATCH
|
MISMATCH
| 23.725298
| 0.394726
|
PEARSON_MISMATCH
|
oqmd-3053061
|
[
"Bi",
"Pm",
"Si"
] |
ABC
| 216
| 216
| 3
| 0.000001
| null | 4.9885
| 1
|
cF12
| null |
[
{
"anchor": [
0.25,
0.25,
0.25,
1
],
"multiplicity": 4,
"specie": "Bi",
"stoichiometry_letter": "C",
"wyckoff_letter": "c"
},
{
"anchor": [
0.75,
0.75,
0.75,
1
],
"multiplicity": 4,
"specie": "Pm",
"stoichiometry_letter": "B",
"wyckoff_letter": "d"
},
{
"anchor": [
0,
0,
0,
1
],
"multiplicity": 4,
"specie": "Si",
"stoichiometry_letter": "A",
"wyckoff_letter": "a"
}
] |
MATCH
|
MISMATCH
| 7.054804
| 1
| null |
agm002858270
|
[
"Pb",
"N",
"Ta"
] |
ABC2
| 122
| 122
| 8
| 0
| null | 5.568687
| 1.110973
|
tI16
| null |
[
{
"anchor": [
0,
0,
0,
1
],
"multiplicity": 4,
"specie": "Pb",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0.3768438300000001,
0.25,
0.125,
1
],
"multiplicity": 8,
"specie": "N",
"stoichiometry_letter": "A",
"wyckoff_letter": "d"
},
{
"anchor": [
0,
0,
0.5,
1
],
"multiplicity": 4,
"specie": "Ta",
"stoichiometry_letter": "B",
"wyckoff_letter": "b"
}
] |
MATCH
|
MISMATCH
| 5.568687
| 1.71378
| null |
agm002988637
|
[
"Nb",
"Bi",
"Li"
] |
AB2C2
| 127
| 127
| 10
| 0
| 0
| 7.811867
| 0.450742
|
tP10
| null |
[
{
"anchor": [
0,
0,
0,
1
],
"multiplicity": 2,
"specie": "Nb",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0.16348687000000006,
0.6634868700000001,
0,
1
],
"multiplicity": 4,
"specie": "Bi",
"stoichiometry_letter": "B",
"wyckoff_letter": "g"
},
{
"anchor": [
0.36201729000000005,
0.86201729,
0.5,
1
],
"multiplicity": 4,
"specie": "Li",
"stoichiometry_letter": "A",
"wyckoff_letter": "h"
}
] |
MATCH
|
MATCH
| 7.811867
| 0.450742
| null |
agm002634824
|
[
"I",
"Ge",
"Al"
] |
ABC2
| 225
| 225
| 4
| 0
| null | 5.08898
| 1
|
cF16
| null |
[
{
"anchor": [
0.5,
0.5,
0.5,
1
],
"multiplicity": 4,
"specie": "I",
"stoichiometry_letter": "B",
"wyckoff_letter": "b"
},
{
"anchor": [
0.25,
0.25,
0.25,
1
],
"multiplicity": 8,
"specie": "Ge",
"stoichiometry_letter": "A",
"wyckoff_letter": "c"
},
{
"anchor": [
0,
0,
0,
1
],
"multiplicity": 4,
"specie": "Al",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
}
] |
MATCH
|
MISMATCH
| 7.196904
| 1
| null |
agm001850064
|
[
"Tb",
"Hg",
"Al"
] |
ABC
| 107
| 107
| 3
| 0
| null | 3.460371
| 1.80219
|
tI6
| null |
[
{
"anchor": [
0,
0,
0.37956569333333334,
1
],
"multiplicity": 2,
"specie": "Tb",
"stoichiometry_letter": "A",
"wyckoff_letter": "a"
},
{
"anchor": [
0,
0,
0.06540671833333334,
1
],
"multiplicity": 2,
"specie": "Hg",
"stoichiometry_letter": "B",
"wyckoff_letter": "a"
},
{
"anchor": [
0,
0,
0.7050285983333333,
1
],
"multiplicity": 2,
"specie": "Al",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
}
] |
MATCH
|
MISMATCH
| 3.460371
| 3.315352
| null |
mp-555392
|
[
"K",
"Na",
"Au",
"I",
"O"
] |
ABC2D6E8
| 13
| 13
| 36
| 0
| 0
| 7.177245
| 1.423275
|
mP36
| null |
[
{
"anchor": [
0.98797293,
0.66073164,
0.41065156,
1
],
"multiplicity": 4,
"specie": "K",
"stoichiometry_letter": "B",
"wyckoff_letter": "g"
},
{
"anchor": [
0,
0.3571195200000001,
0.25,
1
],
"multiplicity": 2,
"specie": "K",
"stoichiometry_letter": "B",
"wyckoff_letter": "e"
},
{
"anchor": [
0.47328808999999994,
0.81623865,
0.41203617000000003,
1
],
"multiplicity": 4,
"specie": "K",
"stoichiometry_letter": "B",
"wyckoff_letter": "g"
},
{
"anchor": [
0.5,
0.15720816000000004,
0.25,
1
],
"multiplicity": 2,
"specie": "K",
"stoichiometry_letter": "B",
"wyckoff_letter": "f"
},
{
"anchor": [
0.5,
0.49397325999999997,
0.25,
1
],
"multiplicity": 2,
"specie": "Na",
"stoichiometry_letter": "D",
"wyckoff_letter": "f"
},
{
"anchor": [
0,
0.95666462,
0.25,
1
],
"multiplicity": 2,
"specie": "Au",
"stoichiometry_letter": "C",
"wyckoff_letter": "e"
},
{
"anchor": [
0,
0,
0,
1
],
"multiplicity": 2,
"specie": "Au",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0.5,
0.5,
0,
1
],
"multiplicity": 2,
"specie": "I",
"stoichiometry_letter": "E",
"wyckoff_letter": "b"
},
{
"anchor": [
0.7370070200000001,
0.57235928,
0.013169980000000026,
1
],
"multiplicity": 4,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "g"
},
{
"anchor": [
0.78324466,
0.05263644000000001,
0.69033956,
1
],
"multiplicity": 4,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "g"
},
{
"anchor": [
0.7105365299999999,
0.41998645000000007,
0.83354284,
1
],
"multiplicity": 4,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "g"
},
{
"anchor": [
0.49928964,
0.6600267,
0.59094163,
1
],
"multiplicity": 4,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "g"
}
] |
MATCH
|
MATCH
| 7.177245
| 1.692373
| null |
oqmd-5011330
|
[
"Ba",
"Cu",
"La",
"S",
"Te"
] |
ABCDE2
| 63
| 63
| 12
| 0
| null | 7.796343
| 1.41064
|
oS24
|
oC24
|
[
{
"anchor": [
0,
0.719148637793136,
0.25,
1
],
"multiplicity": 4,
"specie": "Ba",
"stoichiometry_letter": "E",
"wyckoff_letter": "c"
},
{
"anchor": [
0,
0.47314172543355504,
0.25,
1
],
"multiplicity": 4,
"specie": "Cu",
"stoichiometry_letter": "D",
"wyckoff_letter": "c"
},
{
"anchor": [
0,
0,
2.7755575615628914e-17,
1
],
"multiplicity": 4,
"specie": "La",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0,
0.058235222840051615,
0.25,
1
],
"multiplicity": 4,
"specie": "S",
"stoichiometry_letter": "B",
"wyckoff_letter": "c"
},
{
"anchor": [
0,
0.646181476475348,
0.9300872449282691,
1
],
"multiplicity": 8,
"specie": "Te",
"stoichiometry_letter": "A",
"wyckoff_letter": "f"
}
] |
MATCH
|
MISMATCH
| 4.360963
| 2.521882
|
PEARSON_MISMATCH
|
mp-1518460
|
[
"Ba",
"Nd",
"Eu",
"Nb",
"O"
] |
ABCDE6
| 2
| 2
| 20
| 0
| 0
| 6.051633
| 1.421257
|
aP20
|
tP20
|
[
{
"anchor": [
0.99217958,
0.9683836999999998,
0.7500136599999999,
1
],
"multiplicity": 2,
"specie": "Ba",
"stoichiometry_letter": "E",
"wyckoff_letter": "i"
},
{
"anchor": [
0.5,
0,
0,
1
],
"multiplicity": 1,
"specie": "Nd",
"stoichiometry_letter": "B",
"wyckoff_letter": "d"
},
{
"anchor": [
0,
0.5,
0.5,
1
],
"multiplicity": 1,
"specie": "Nd",
"stoichiometry_letter": "B",
"wyckoff_letter": "g"
},
{
"anchor": [
0.50814528,
0.46042517000000005,
0.74841447,
1
],
"multiplicity": 2,
"specie": "Eu",
"stoichiometry_letter": "D",
"wyckoff_letter": "i"
},
{
"anchor": [
0,
0.5,
0,
1
],
"multiplicity": 1,
"specie": "Nb",
"stoichiometry_letter": "C",
"wyckoff_letter": "c"
},
{
"anchor": [
0.5,
0,
0.5,
1
],
"multiplicity": 1,
"specie": "Nb",
"stoichiometry_letter": "C",
"wyckoff_letter": "f"
},
{
"anchor": [
0.19517625,
0.76671942,
0.04187712999999993,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.31431739,
0.27636590000000005,
0.455642,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.2725058499999999,
0.31061928000000005,
0.045803579999999844,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.23445680999999996,
0.80165154,
0.46070905000000006,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.43006777999999996,
0.02916073000000008,
0.73107006,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.09098267000000002,
0.51124785,
0.76966912,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
}
] |
MATCH
|
MATCH
| 6.051633
| 1.421257
|
PEARSON_MISMATCH
|
mp-1228528
|
[
"Ba",
"Nb",
"P",
"O",
"F"
] |
ABC2D2E9
| 4
| 4
| 30
| 0
| 0
| 7.195165
| 1.273559
|
mP30
| null |
[
{
"anchor": [
0.06761383999999993,
0.63604532,
0.6710344999999999,
1
],
"multiplicity": 2,
"specie": "Ba",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0.42817083999999994,
0.35982462000000004,
0.32809394000000003,
1
],
"multiplicity": 2,
"specie": "Ba",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0.74850434,
0.49377389000000005,
0.023560460000000116,
1
],
"multiplicity": 2,
"specie": "Nb",
"stoichiometry_letter": "D",
"wyckoff_letter": "a"
},
{
"anchor": [
0.07337453999999988,
0.64427149,
0.19499960000000005,
1
],
"multiplicity": 2,
"specie": "P",
"stoichiometry_letter": "B",
"wyckoff_letter": "a"
},
{
"anchor": [
0.42703812999999996,
0.35653303999999997,
0.80420699,
1
],
"multiplicity": 2,
"specie": "P",
"stoichiometry_letter": "B",
"wyckoff_letter": "a"
},
{
"anchor": [
0.0006718700000001299,
0.28114289999999986,
0.67727409,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "a"
},
{
"anchor": [
0.49946597,
0.7184609,
0.32270721,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "a"
},
{
"anchor": [
0.9620222599999999,
0.56610069,
0.04201935000000001,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "a"
},
{
"anchor": [
0.53850558,
0.43534207999999996,
0.95532419,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "a"
},
{
"anchor": [
0.18852394000000006,
0.7400878599999999,
0.06769595000000006,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "a"
},
{
"anchor": [
0.31155303000000006,
0.26134311,
0.93313186,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "a"
},
{
"anchor": [
0.35978683,
0.51654044,
0.69349607,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "a"
},
{
"anchor": [
0.14002585999999972,
0.48410995,
0.30592580999999985,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "a"
},
{
"anchor": [
0.7321766999999999,
0.41963936999999996,
0.25984672,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "a"
},
{
"anchor": [
0.76803743,
0.58478435,
0.7400981199999999,
1
],
"multiplicity": 2,
"specie": "F",
"stoichiometry_letter": "E",
"wyckoff_letter": "a"
}
] |
MATCH
|
MATCH
| 9.163464
| 0.785201
| null |
agm002514166
|
[
"Pb",
"Bi",
"Li"
] |
ABC3
| 221
| 221
| 5
| 0
| 0
| 5.992863
| 1
|
cP5
| null |
[
{
"anchor": [
0,
0,
0,
1
],
"multiplicity": 1,
"specie": "Pb",
"stoichiometry_letter": "B",
"wyckoff_letter": "a"
},
{
"anchor": [
0.5,
0,
0,
1
],
"multiplicity": 3,
"specie": "Bi",
"stoichiometry_letter": "A",
"wyckoff_letter": "d"
},
{
"anchor": [
0.5,
0.5,
0.5,
1
],
"multiplicity": 1,
"specie": "Li",
"stoichiometry_letter": "C",
"wyckoff_letter": "b"
}
] |
MATCH
|
MATCH
| 5.992863
| 1
| null |
oqmd-6109631
|
[
"Br",
"C",
"Cl",
"Nd",
"Sm"
] |
ABC2D2E4
| 12
| 12
| 10
| 0.000001
| null | 9.334668
| 0.875237
|
mS20
|
mC20
|
[
{
"anchor": [
0.8283037915742539,
0,
0.5126565339099809,
1
],
"multiplicity": 4,
"specie": "Br",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0.16567869084350567,
0,
0.01883389954245135,
1
],
"multiplicity": 4,
"specie": "Br",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0,
0.5,
0,
1
],
"multiplicity": 2,
"specie": "C",
"stoichiometry_letter": "E",
"wyckoff_letter": "b"
},
{
"anchor": [
0,
0.5,
0.5,
1
],
"multiplicity": 2,
"specie": "Cl",
"stoichiometry_letter": "D",
"wyckoff_letter": "d"
},
{
"anchor": [
0.9988529375542611,
0,
0.21518434184745727,
1
],
"multiplicity": 4,
"specie": "Nd",
"stoichiometry_letter": "C",
"wyckoff_letter": "i"
},
{
"anchor": [
0.6399276325768266,
0,
0.7979052198729915,
1
],
"multiplicity": 4,
"specie": "Sm",
"stoichiometry_letter": "B",
"wyckoff_letter": "i"
}
] |
MATCH
|
MISMATCH
| 21.486349
| 0.380244
|
PEARSON_MISMATCH
|
agm002848833
|
[
"Pb",
"Bi",
"Li"
] |
ABC2
| 122
| 122
| 8
| 0
| null | 4.63806
| 2.230358
|
tI16
| null |
[
{
"anchor": [
0,
0,
0,
1
],
"multiplicity": 4,
"specie": "Pb",
"stoichiometry_letter": "B",
"wyckoff_letter": "a"
},
{
"anchor": [
0,
0,
0.5,
1
],
"multiplicity": 4,
"specie": "Bi",
"stoichiometry_letter": "C",
"wyckoff_letter": "b"
},
{
"anchor": [
0.25089128000000005,
0.25,
0.125,
1
],
"multiplicity": 8,
"specie": "Li",
"stoichiometry_letter": "A",
"wyckoff_letter": "d"
}
] |
MATCH
|
MISMATCH
| 4.63806
| 4.230602
| null |
mp-560326
|
[
"Ba",
"B",
"C",
"N",
"O"
] |
ABC3D5E9
| 20
| 20
| 38
| 0
| null | 8.095242
| 1.134163
|
oS76
|
oC76
|
[
{
"anchor": [
0,
0.25895581,
0.25,
1
],
"multiplicity": 4,
"specie": "Ba",
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},
{
"anchor": [
0.1384300599999999,
0,
0,
1
],
"multiplicity": 4,
"specie": "Ba",
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"wyckoff_letter": "a"
},
{
"anchor": [
0.129351655,
0.635955905,
0.31492599,
1
],
"multiplicity": 8,
"specie": "Ba",
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"wyckoff_letter": "c"
},
{
"anchor": [
0.85490828,
0,
0,
1
],
"multiplicity": 4,
"specie": "Ba",
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"wyckoff_letter": "a"
},
{
"anchor": [
0.20981401999999993,
0.69483861,
0.71837855,
1
],
"multiplicity": 8,
"specie": "B",
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"wyckoff_letter": "c"
},
{
"anchor": [
0,
0.87263736,
0.25,
1
],
"multiplicity": 4,
"specie": "B",
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"wyckoff_letter": "b"
},
{
"anchor": [
0.6157678,
0,
0,
1
],
"multiplicity": 4,
"specie": "C",
"stoichiometry_letter": "E",
"wyckoff_letter": "a"
},
{
"anchor": [
0.53695355,
0,
0,
1
],
"multiplicity": 4,
"specie": "N",
"stoichiometry_letter": "D",
"wyckoff_letter": "a"
},
{
"anchor": [
0.6879091850000001,
0.32003737500000007,
0.7607361099999999,
1
],
"multiplicity": 8,
"specie": "O",
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},
{
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0.292953135,
0.644969695,
0.75786479,
1
],
"multiplicity": 8,
"specie": "O",
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"wyckoff_letter": "c"
},
{
"anchor": [
0.8514485649999999,
0.378611465,
0.13215118999999997,
1
],
"multiplicity": 8,
"specie": "O",
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"wyckoff_letter": "c"
},
{
"anchor": [
0,
0.005327470000000112,
0.25,
1
],
"multiplicity": 4,
"specie": "O",
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},
{
"anchor": [
0.0008216100000000282,
0.19146023,
0.9007798299999998,
1
],
"multiplicity": 8,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "c"
}
] |
MATCH
|
MISMATCH
| 15.005156
| 0.539497
|
PEARSON_MISMATCH
|
oqmd-6113349
|
[
"Br",
"C",
"Dy",
"Ho",
"I"
] |
AB2C2D2E3
| 12
| 12
| 10
| 0.000001
| null | 9.466122
| 0.868156
|
mS20
|
mC20
|
[
{
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0.8353228564493835,
0,
0.501766072447478,
1
],
"multiplicity": 4,
"specie": "Br",
"stoichiometry_letter": "A",
"wyckoff_letter": "i"
},
{
"anchor": [
0,
0.5,
0.5,
1
],
"multiplicity": 2,
"specie": "Br",
"stoichiometry_letter": "A",
"wyckoff_letter": "d"
},
{
"anchor": [
0,
0.5,
0,
1
],
"multiplicity": 2,
"specie": "C",
"stoichiometry_letter": "E",
"wyckoff_letter": "b"
},
{
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0.9985221648452779,
0,
0.7980532834485723,
1
],
"multiplicity": 4,
"specie": "Dy",
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},
{
"anchor": [
0.6311121923483674,
0,
0.1993313948732076,
1
],
"multiplicity": 4,
"specie": "Ho",
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"wyckoff_letter": "i"
},
{
"anchor": [
0.16590403909361337,
0,
0.9814415588498261,
1
],
"multiplicity": 4,
"specie": "I",
"stoichiometry_letter": "B",
"wyckoff_letter": "i"
}
] |
MATCH
|
MISMATCH
| 22.076885
| 0.372248
|
PEARSON_MISMATCH
|
oqmd-9918183
|
[
"B",
"Ba",
"K",
"O",
"Zn"
] |
AB2C3D9E19
| 2
| 2
| 68
| 0.000002
| 0.000002
| 7.046484
| 2.634338
|
aP68
|
tP68
|
[
{
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0.35873236845159123,
0.8696675170594371,
0.08328499007248638,
1
],
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},
{
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0.48797768366400535,
0.10276173126764128,
1
],
"multiplicity": 2,
"specie": "B",
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},
{
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1
],
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{
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{
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},
{
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1
],
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},
{
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1
],
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},
{
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],
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},
{
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],
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},
{
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0.3587202086287599,
0.09790358812925869,
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1
],
"multiplicity": 2,
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},
{
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0.285054662833818,
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},
{
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"multiplicity": 2,
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},
{
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],
"multiplicity": 2,
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},
{
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0.3339667888684251,
0.6923496909708852,
0.06627605418579216,
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],
"multiplicity": 2,
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},
{
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{
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{
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{
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0.13595573988876344,
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},
{
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0.907467756605679,
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},
{
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{
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{
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{
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{
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0.07779224709545755,
0.5281456040455874,
0.28973596001507895,
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{
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0.3574954208305294,
0.9795034014787218,
0.38428939333095313,
1
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"multiplicity": 2,
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},
{
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0.1092154835198716,
0.8393595599450868,
0.40944965503224257,
1
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},
{
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0.9983164702502753,
0.2152337942590514,
0.4149053157492167,
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{
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},
{
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0.6253510812961398,
0.46761941846492583,
0.43660578468508443,
1
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},
{
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0.8578765034992125,
0.7172290099871476,
0.43871842064247013,
1
],
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},
{
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0.17081000479446778,
0.35350362048791956,
0.0520979315516184,
1
],
"multiplicity": 2,
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},
{
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0.7026567441876012,
0.3964416950274285,
0.24482460636418907,
1
],
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},
{
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0.6315557503634679,
0.7052035784355815,
0.37806149605688455,
1
],
"multiplicity": 2,
"specie": "Zn",
"stoichiometry_letter": "C",
"wyckoff_letter": "i"
}
] |
MATCH
|
MATCH
| 7.046484
| 2.634338
|
PEARSON_MISMATCH
|
mp-556865
|
[
"Na",
"Be",
"B",
"O",
"F"
] |
ABC2D2E3
| 5
| 5
| 36
| 0
| null | 7.642044
| 1.018646
|
mS72
|
mC72
|
[
{
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0,
0.8152997099999999,
0,
1
],
"multiplicity": 2,
"specie": "Na",
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},
{
"anchor": [
0,
0.66152064,
0.5,
1
],
"multiplicity": 2,
"specie": "Na",
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"wyckoff_letter": "b"
},
{
"anchor": [
0,
0.40304567999999996,
0,
1
],
"multiplicity": 2,
"specie": "Na",
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"wyckoff_letter": "a"
},
{
"anchor": [
0,
0.25998696,
0.4999999999999999,
1
],
"multiplicity": 2,
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},
{
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0.27820599,
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1
],
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},
{
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0.80931394,
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0.18276903,
1
],
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},
{
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0.817112345,
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0.6653723600000001,
1
],
"multiplicity": 4,
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},
{
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0.715451485,
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0.26513368000000004,
1
],
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},
{
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0.21502536000000003,
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0.09223743999999993,
1
],
"multiplicity": 4,
"specie": "B",
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},
{
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0.7722996799999999,
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0.4412091400000001,
1
],
"multiplicity": 4,
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},
{
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0.722608995,
0.747282025,
0.41794474000000004,
1
],
"multiplicity": 4,
"specie": "O",
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},
{
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0.734559775,
0.253412895,
0.03939449000000006,
1
],
"multiplicity": 4,
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},
{
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0.73812168,
0.7421563099999999,
0.6881890500000001,
1
],
"multiplicity": 4,
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},
{
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0.789302255,
0.988619205,
0.05202769000000007,
1
],
"multiplicity": 4,
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},
{
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0.79546454,
0.98799646,
0.7242934500000002,
1
],
"multiplicity": 4,
"specie": "O",
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},
{
"anchor": [
0.22707641999999995,
0.009202650000000062,
0.5582552900000001,
1
],
"multiplicity": 4,
"specie": "O",
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},
{
"anchor": [
0.41094547000000003,
0.11068420000000001,
0.3724131500000001,
1
],
"multiplicity": 4,
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},
{
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0.567927745,
0.341997835,
0.11837520000000001,
1
],
"multiplicity": 4,
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},
{
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0.40435414000000003,
0.96178897,
0.88153401,
1
],
"multiplicity": 4,
"specie": "F",
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},
{
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0.5583163600000001,
0.71697474,
0.6297584399999998,
1
],
"multiplicity": 4,
"specie": "F",
"stoichiometry_letter": "B",
"wyckoff_letter": "c"
}
] |
MATCH
|
MISMATCH
| 23.557308
| 0.324402
|
PEARSON_MISMATCH
|
agm002175492
|
[
"O",
"Nb",
"Cu",
"Br",
"Sm"
] |
ABCD2E7
| 123
| 123
| 12
| 0.000001
| 0.000001
| 3.922395
| 2.992266
|
tP12
| null |
[
{
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0,
0.5,
0.85121913,
1
],
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},
{
"anchor": [
0.5,
0.5,
0.65762222,
1
],
"multiplicity": 2,
"specie": "O",
"stoichiometry_letter": "A",
"wyckoff_letter": "h"
},
{
"anchor": [
0.5,
0.5,
0,
1
],
"multiplicity": 1,
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},
{
"anchor": [
0.5,
0.5,
0.18793441499999997,
1
],
"multiplicity": 2,
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},
{
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0.5,
0.5,
0.5,
1
],
"multiplicity": 1,
"specie": "Cu",
"stoichiometry_letter": "D",
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},
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] |
MATCH
|
MATCH
| 3.922395
| 2.992266
| null |
mp-1219029
|
[
"Sr",
"P",
"Br",
"O",
"F"
] |
AB3C12D20E48
| 147
| 147
| 84
| 0.000017
| 0.000017
| 10.068396
| 1.44043
|
aP84
|
tP84
|
[
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},
{
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},
{
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] |
MATCH
|
MATCH
| 10.068496
| 1.440416
|
PEARSON_MISMATCH
|
agm002061480
|
[
"Sb",
"F",
"Sn",
"Br",
"Tc"
] |
ABCDE
| 1
| 8
| 5
| 0
| 0
| 3.24205
| 2.578113
|
aP5
|
tP5
|
[
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}
] |
MATCH
|
MATCH
| 3.24205
| 2.578113
|
PEARSON_MISMATCH
|
agm001234317
|
[
"Pb",
"Cl",
"C",
"P",
"H"
] |
ABCD3E6
| 6
| 6
| 48
| 0
| 0
| 4.550352
| 4.208966
|
mP48
| null |
[
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MATCH
|
MATCH
| 10.098241
| 1.896595
| null |
mp-558972
|
[
"K",
"B",
"C",
"N",
"F"
] |
ABCD4E9
| 62
| 62
| 64
| 0
| 0
| 9.478436
| 1.126653
|
oP64
| null |
[
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] |
MATCH
|
MATCH
| 9.890866
| 0.958302
| null |
oqmd-9872890
|
[
"B",
"C",
"Gd",
"H",
"O"
] |
ABCD4E7
| 57
| 57
| 56
| 0.000001
| 0.000001
| 6.011568
| 1.598679
|
oP56
| null |
[
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] |
MATCH
|
MATCH
| 6.011568
| 1.598679
| null |
mp-1195276
|
[
"Li",
"B",
"H",
"C",
"N"
] |
ABC4D12E34
| 173
| 173
| 104
| 0.000054
| 0.000054
| 10.776114
| 1.011856
|
mP104
|
hP104
|
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MATCH
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MATCH
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PEARSON_MISMATCH
|
mp-758842
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[
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ABC4D14E14
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mP136
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MATCH
|
MATCH
| 6.643564
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mp-1203912
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[
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ABC4D4E14
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aP96
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tP96
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MATCH
|
MATCH
| 8.474311
| 1.424787
|
PEARSON_MISMATCH
|
mp-2646922
|
[
"Tm",
"B",
"H",
"C",
"S"
] |
ABC2D3E18
| 14
| 14
| 100
| 0
| 0
| 5.440031
| 1.485425
|
mP100
| null |
[
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MATCH
|
MATCH
| 5.440031
| 2.278071
| null |
mp-1200372
|
[
"H",
"C",
"S",
"N",
"O"
] |
ABC2D2E4
| 2
| 2
| 40
| 0
| 0
| 7.951301
| 1.05581
|
aP40
|
tP40
|
[
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] |
MATCH
|
MATCH
| 7.951301
| 1.05581
|
PEARSON_MISMATCH
|
oqmd-9910219
|
[
"C",
"H",
"N",
"O",
"Zn"
] |
AB2C4D8E18
| 15
| 15
| 66
| 0.000002
| null | 7.94764
| 1.465084
|
mS132
|
mC132
|
[
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] |
MATCH
|
MISMATCH
| 22.855822
| 0.661453
|
PEARSON_MISMATCH
|
mp-570584
|
[
"Ta",
"Si",
"H",
"C",
"N"
] |
AB2C4D12E35
| 2
| 2
| 108
| 0
| 0
| 8.345555
| 1.767143
|
aP108
|
tP108
|
[
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MATCH
|
MATCH
| 8.345555
| 1.767143
|
PEARSON_MISMATCH
|
mp-720718
|
[
"Ca",
"Mg",
"B",
"H",
"O"
] |
ABC6D22E22
| 15
| 15
| 104
| 0
| null | 7.110879
| 2.737283
|
mS208
|
mC208
|
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] |
MATCH
|
MISMATCH
| 40.843985
| 0.476557
|
PEARSON_MISMATCH
|
agm005262394
|
[
"Na",
"Ca",
"B",
"H",
"O"
] |
AB2C8D9E20
| 14
| 14
| 160
| 0
| 0
| 12.611012
| 0.917533
|
mP160
| null |
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MATCH
|
MATCH
| 17.017917
| 0.63144
| null |
mp-726398
|
[
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AB3C3D4E15
| 6
| 6
| 52
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| 0
| 10.643873
| 0.567097
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mP52
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MATCH
|
MATCH
| 10.643873
| 1.000598
| null |
agm002047025
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[
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ABCDE
| 6
| 6
| 5
| 0
| 0
| 5.144068
| 1.199542
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mP5
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MATCH
|
MATCH
| 5.144068
| 1.128884
| null |
mp-2714953
|
[
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AB3C6D8E24
| 143
| 143
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hP126
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tP126
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] |
MATCH
|
MATCH
| 9.394864
| 2.437851
|
PEARSON_MISMATCH
|
mp-1099877
|
[
"Sr",
"Ca",
"Ti",
"Mn",
"O"
] |
ABCDE5
| 1
| 1
| 144
| 0
| 0
| 11.124301
| 1.574463
|
aP144
|
tP144
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] |
MATCH
|
MATCH
| 11.124301
| 1.572198
|
PEARSON_MISMATCH
|
oqmd-4934785
|
[
"Bi",
"Li",
"Pm"
] |
ABC
| 216
| 216
| 3
| 0
| null | 4.76556
| 1
|
cF12
| null |
[
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0.25,
0.25,
0.25,
1
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},
{
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1
],
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"specie": "Pm",
"stoichiometry_letter": "A",
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}
] |
MATCH
|
MISMATCH
| 6.739519
| 1
| null |
agm003876573
|
[
"Tl",
"Al",
"In"
] |
ABC2
| 47
| 47
| 4
| 0
| 0
| 3.369855
| 1.523813
|
oP4
| null |
[
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0.5,
0,
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1
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},
{
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},
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"multiplicity": 1,
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{
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1
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] |
MATCH
|
MATCH
| 5.135027
| 1.058547
| null |
agm005255197
|
[
"Na",
"Zr",
"B",
"I",
"Cl"
] |
A2B2C5D12E23
| 7
| 7
| 88
| 0
| 0
| 13.658406
| 0.986896
|
mP88
| null |
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MATCH
|
MATCH
| 13.467704
| 2.236362
| null |
agm005286487
|
[
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"B",
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AB2C5D12E23
| 7
| 7
| 86
| 0
| 0
| 13.654361
| 0.99098
|
mP86
| null |
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] |
MATCH
|
MATCH
| 13.493257
| 2.245291
| null |
mp-1201123
|
[
"Rb",
"B",
"S",
"Cl",
"O"
] |
AB2C4D6E6
| 33
| 33
| 152
| 0
| 0
| 9.586018
| 2.314723
|
oP152
| null |
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"wyckoff_letter": "a"
},
{
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0.45657545000000005,
1
],
"multiplicity": 4,
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},
{
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],
"multiplicity": 4,
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},
{
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0.34542081999999996,
0.62737661,
1
],
"multiplicity": 4,
"specie": "B",
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},
{
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0.39834307999999996,
0.51898515,
1
],
"multiplicity": 4,
"specie": "B",
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"wyckoff_letter": "a"
},
{
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0.56166833,
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0.9265295100000001,
1
],
"multiplicity": 4,
"specie": "S",
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},
{
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],
"multiplicity": 4,
"specie": "S",
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},
{
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0.94117882,
0.41648085999999995,
0.7171239600000001,
1
],
"multiplicity": 4,
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},
{
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0.99725862,
0.88943089,
0.40600235000000007,
1
],
"multiplicity": 4,
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},
{
"anchor": [
0.7193533999999999,
0.88303047,
0.60244883,
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],
"multiplicity": 4,
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},
{
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0.10254810999999997,
0.72865125,
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],
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},
{
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0.51700563,
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},
{
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],
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},
{
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},
{
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{
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{
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},
{
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{
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},
{
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],
"multiplicity": 4,
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},
{
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0.48891200000000007,
1
],
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"specie": "Cl",
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},
{
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0.5799992199999999,
0.014899659999999981,
0.92430597,
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],
"multiplicity": 4,
"specie": "O",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
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0.56365311,
0.79291978,
0.8474480600000001,
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"multiplicity": 4,
"specie": "O",
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"wyckoff_letter": "a"
},
{
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0.87559717,
0.77531583,
0.59346201,
1
],
"multiplicity": 4,
"specie": "O",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
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0.9425156299999999,
0.9218335,
0.68129368,
1
],
"multiplicity": 4,
"specie": "O",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0.96462515,
0.55522928,
0.70048841,
1
],
"multiplicity": 4,
"specie": "O",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0.95822659,
0.3505678099999999,
0.7959377700000001,
1
],
"multiplicity": 4,
"specie": "O",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0.00387837000000002,
0.81961337,
0.48677823000000003,
1
],
"multiplicity": 4,
"specie": "O",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
},
{
"anchor": [
0.93643979,
0.90139636,
0.37285094,
1
],
"multiplicity": 4,
"specie": "O",
"stoichiometry_letter": "C",
"wyckoff_letter": "a"
}
] |
MATCH
|
MATCH
| 22.188975
| 0.713612
| null |
agm002696822
|
[
"Mg",
"Os",
"Bi"
] |
ABC2
| 225
| 225
| 4
| 0
| null | 4.587288
| 1
|
cF16
| null |
[
{
"anchor": [
0,
0,
0,
1
],
"multiplicity": 4,
"specie": "Mg",
"stoichiometry_letter": "B",
"wyckoff_letter": "a"
},
{
"anchor": [
0.25,
0.25,
0.25,
1
],
"multiplicity": 8,
"specie": "Os",
"stoichiometry_letter": "A",
"wyckoff_letter": "c"
},
{
"anchor": [
0.5,
0.5,
0.5,
1
],
"multiplicity": 4,
"specie": "Bi",
"stoichiometry_letter": "C",
"wyckoff_letter": "b"
}
] |
MATCH
|
MISMATCH
| 6.487405
| 1
| null |
agm001214783
|
[
"Sr",
"Mg",
"Bi"
] |
ABC2
| 123
| 123
| 4
| 0
| 0
| 4.655067
| 1.105713
|
tP4
| null |
[
{
"anchor": [
0.5,
0.5,
0.5,
1
],
"multiplicity": 1,
"specie": "Sr",
"stoichiometry_letter": "B",
"wyckoff_letter": "d"
},
{
"anchor": [
0,
0,
0.5,
1
],
"multiplicity": 1,
"specie": "Mg",
"stoichiometry_letter": "C",
"wyckoff_letter": "b"
},
{
"anchor": [
0,
0.5,
0,
1
],
"multiplicity": 2,
"specie": "Bi",
"stoichiometry_letter": "A",
"wyckoff_letter": "f"
}
] |
MATCH
|
MATCH
| 5.147167
| 0.904394
| null |
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