mp_id
stringlengths 4
38
| elements
listlengths 1
10
| atomic_numbers
listlengths 1
200
| num_atoms
int32 1
200
| num_elements
int32 1
10
| fractional_coords
listlengths 1
200
| lattice
dict | spacegroup_number
int32 0
230
| reduced_formula
stringlengths 1
24
| tier
stringclasses 3
values | is_li_containing
bool 2
classes | num_li_atoms
int32 0
104
⌀ | band_gap
float32 0
17.9
⌀ | energy_above_hull
float32 0
9.71
⌀ | formation_energy_per_atom
float32 -5.15
8.99
⌀ | is_metal
bool 2
classes | source_tags
listlengths 1
5
⌀ | source
stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-11527
|
[
"Ni",
"Tm"
] |
[
69,
69,
69,
69,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 38
| 2
|
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.6010950207710266
],
[
0.3333333432674408,
0.6666666865348816,
0.10109499841928482
],
[
0.3333333432674408,
0.6666666865348816,
0.3989050090312958
],
[
0.6666666865348816,
0.3333333432674408,
0.8989049792289734
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.958001971244812,
0.6305029988288879,
0.75
],
[
0.32749900221824646,
0.958001971244812,
0.25
],
[
0.6305029988288879,
0.6725010275840759,
0.25
],
[
0.36949700117111206,
0.32749900221824646,
0.75
],
[
0.6725010275840759,
0.0419979989528656,
0.75
],
[
0.0419979989528656,
0.6725010275840759,
0.25
],
[
0.6305029988288879,
0.958001971244812,
0.25
],
[
0.0419979989528656,
0.36949700117111206,
0.25
],
[
0.32749900221824646,
0.36949700117111206,
0.25
],
[
0.6725010275840759,
0.6305029988288879,
0.75
],
[
0.958001971244812,
0.32749900221824646,
0.75
],
[
0.36949700117111206,
0.0419979989528656,
0.75
],
[
0.3306010067462921,
0.16530050337314606,
0.4780550003051758
],
[
0.16530050337314606,
0.3306010067462921,
0.9780550003051758
],
[
0.16530050337314606,
0.8346995115280151,
0.9780550003051758
],
[
0.8346995115280151,
0.16530050337314606,
0.4780550003051758
],
[
0.8346995115280151,
0.6693990230560303,
0.4780550003051758
],
[
0.6693990230560303,
0.8346995115280151,
0.5219449996948242
],
[
0.16530050337314606,
0.3306010067462921,
0.5219449996948242
],
[
0.6693990230560303,
0.8346995115280151,
0.9780550003051758
],
[
0.16530050337314606,
0.8346995115280151,
0.5219449996948242
],
[
0.8346995115280151,
0.16530050337314606,
0.02194499969482422
],
[
0.3306010067462921,
0.16530050337314606,
0.02194499969482422
],
[
0.8346995115280151,
0.6693990230560303,
0.02194499969482422
]
] |
{
"a": 8.236946105957031,
"b": 8.236946105957031,
"c": 7.9816107749938965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tm2Ni17
|
hard_negative
| false
| null | 0
| 0.004456
| -0.209216
| true
|
[
"metallic"
] | null |
mp-11557
|
[
"Sc",
"Re"
] |
[
21,
21,
21,
21,
75,
75,
75,
75,
75,
75,
75,
75
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4374648928642273
],
[
0.6666666865348816,
0.3333333432674408,
0.9374648928642273
],
[
0.6666666865348816,
0.3333333432674408,
0.5625351071357727
],
[
0.3333333432674408,
0.6666666865348816,
0.0625351220369339
],
[
0.6566061973571777,
0.8283030986785889,
0.75
],
[
0.34339380264282227,
0.17169690132141113,
0.25
],
[
0.8283030986785889,
0.17169690132141113,
0.25
],
[
0.17169690132141113,
0.34339380264282227,
0.75
],
[
0.17169690132141113,
0.8283030986785889,
0.75
],
[
0.8283030986785889,
0.6566061973571777,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.2801408767700195,
"b": 5.2801408767700195,
"c": 8.575133323669434,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ScRe2
|
hard_negative
| false
| null | 0
| 0
| -0.389317
| true
|
[
"metallic"
] | null |
mp-1172435
|
[
"Si",
"As"
] |
[
14,
14,
33,
33,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.4619919955730438,
0.2309959977865219,
0.75
],
[
0.7690039873123169,
0.2309959977865219,
0.75
],
[
0.7690039873123169,
0.5380079746246338,
0.75
],
[
0.5380079746246338,
0.7690039873123169,
0.25
],
[
0.2309959977865219,
0.7690039873123169,
0.25
],
[
0.2309959977865219,
0.4619919955730438,
0.25
]
] |
{
"a": 8.107830047607422,
"b": 8.107830047607422,
"c": 4.348401069641113,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SiAs3
|
hard_negative
| false
| null | 0
| 0.398936
| 0.316988
| true
|
[
"metallic"
] | null |
mp-1181447
|
[
"H",
"Eu"
] |
[
63,
63,
1,
1,
1,
1
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.000606060028076,
"b": 4.000606060028076,
"c": 5.482675552368164,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
EuH2
|
hard_negative
| false
| null | 0
| 0.035316
| -0.651382
| true
|
[
"metallic"
] | null |
mp-11820
|
[
"Na",
"Ba"
] |
[
56,
56,
56,
56,
11,
11,
11,
11,
11,
11,
11,
11
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.43844500184059143
],
[
0.6666666865348816,
0.3333333432674408,
0.9384450316429138
],
[
0.6666666865348816,
0.3333333432674408,
0.5615549683570862
],
[
0.3333333432674408,
0.6666666865348816,
0.06155499070882797
],
[
0.1690511554479599,
0.3381023108959198,
0.75
],
[
0.8309488296508789,
0.1690511554479599,
0.25
],
[
0.3381023108959198,
0.1690511554479599,
0.25
],
[
0.6618977189064026,
0.8309488296508789,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.8309488296508789,
0.6618977189064026,
0.25
],
[
0.1690511554479599,
0.8309488296508789,
0.75
]
] |
{
"a": 7.371319770812988,
"b": 7.371319770812988,
"c": 11.947172164916992,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaNa2
|
hard_negative
| false
| null | 0
| 0.009608
| 0.002008
| true
|
[
"metallic"
] | null |
mp-1182102
|
[
"H",
"Ba"
] |
[
56,
56,
1,
1,
1,
1
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.462025165557861,
"b": 4.462025165557861,
"c": 6.05529260635376,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaH2
|
general_inorganic
| false
| null | 1.6461
| 0.025777
| -0.57897
| false
| null | null |
mp-1183046
|
[
"Ti",
"Zr"
] |
[
40,
40,
22,
22,
22,
22,
22,
22
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3207445442676544,
0.1603722721338272,
0.75
],
[
0.839627742767334,
0.1603722721338272,
0.75
],
[
0.839627742767334,
0.679255485534668,
0.75
],
[
0.679255485534668,
0.839627742767334,
0.25
],
[
0.1603722721338272,
0.839627742767334,
0.25
],
[
0.1603722721338272,
0.3207445442676544,
0.25
]
] |
{
"a": 6.057345867156982,
"b": 6.057345867156982,
"c": 4.7539753913879395,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrTi3
|
hard_negative
| false
| null | 0
| 0.040506
| 0.040506
| true
|
[
"metallic"
] | null |
mp-1183051
|
[
"La",
"Ac"
] |
[
89,
89,
57,
57,
57,
57,
57,
57
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3275386095046997,
0.16376930475234985,
0.75
],
[
0.8362306952476501,
0.16376930475234985,
0.75
],
[
0.8362306952476501,
0.6724613904953003,
0.75
],
[
0.6724613904953003,
0.8362306952476501,
0.25
],
[
0.16376930475234985,
0.8362306952476501,
0.25
],
[
0.16376930475234985,
0.3275386095046997,
0.25
]
] |
{
"a": 7.730637073516846,
"b": 7.730637073516846,
"c": 6.22217321395874,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcLa3
|
hard_negative
| false
| null | 0
| 0.032625
| 0.032625
| true
|
[
"metallic"
] | null |
mp-1183098
|
[
"Tm",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
69,
69
] | 8
| 2
|
[
[
0.3400309979915619,
0.17001549899578094,
0.75
],
[
0.8299844861030579,
0.17001549899578094,
0.75
],
[
0.8299844861030579,
0.6599689722061157,
0.75
],
[
0.6599689722061157,
0.8299844861030579,
0.25
],
[
0.17001549899578094,
0.8299844861030579,
0.25
],
[
0.17001549899578094,
0.3400309979915619,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.801694393157959,
"b": 7.801694393157959,
"c": 6.309101104736328,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Tm
|
hard_negative
| false
| null | 0
| 0.073467
| 0.073467
| true
|
[
"metallic"
] | null |
mp-1183099
|
[
"Tb",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
65,
65
] | 8
| 2
|
[
[
0.3386699855327606,
0.1693349927663803,
0.75
],
[
0.8306649923324585,
0.1693349927663803,
0.75
],
[
0.8306649923324585,
0.661329984664917,
0.75
],
[
0.661329984664917,
0.8306649923324585,
0.25
],
[
0.1693349927663803,
0.8306649923324585,
0.25
],
[
0.1693349927663803,
0.3386699855327606,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.813409805297852,
"b": 7.813409805297852,
"c": 6.367170810699463,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Tb
|
hard_negative
| false
| null | 0
| 0.065176
| 0.065176
| true
|
[
"metallic"
] | null |
mp-1183100
|
[
"Cd",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
48,
48
] | 8
| 2
|
[
[
0.3477190136909485,
0.17385950684547424,
0.75
],
[
0.8261405229568481,
0.17385950684547424,
0.75
],
[
0.8261405229568481,
0.6522809863090515,
0.75
],
[
0.6522809863090515,
0.8261405229568481,
0.25
],
[
0.17385950684547424,
0.8261405229568481,
0.25
],
[
0.17385950684547424,
0.3477190136909485,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.7270121574401855,
"b": 7.7270121574401855,
"c": 6.019331932067871,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Cd
|
hard_negative
| false
| null | 0
| 0.065255
| -0.081378
| true
|
[
"metallic"
] | null |
mp-1183102
|
[
"Y",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
39,
39
] | 8
| 2
|
[
[
0.3388558030128479,
0.16942790150642395,
0.75
],
[
0.8305720686912537,
0.16942790150642395,
0.75
],
[
0.8305720686912537,
0.6611441969871521,
0.75
],
[
0.6611441969871521,
0.8305720686912537,
0.25
],
[
0.16942790150642395,
0.8305720686912537,
0.25
],
[
0.16942790150642395,
0.3388558030128479,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.922184467315674,
"b": 7.922184467315674,
"c": 6.297526836395264,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Y
|
hard_negative
| false
| null | 0
| 0.047491
| 0.047491
| true
|
[
"metallic"
] | null |
mp-1183103
|
[
"Dy",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
66,
66
] | 8
| 2
|
[
[
0.3389570116996765,
0.16947850584983826,
0.75
],
[
0.8305215239524841,
0.16947850584983826,
0.75
],
[
0.8305215239524841,
0.6610429883003235,
0.75
],
[
0.6610429883003235,
0.8305215239524841,
0.25
],
[
0.16947850584983826,
0.8305215239524841,
0.25
],
[
0.16947850584983826,
0.3389570116996765,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.798616409301758,
"b": 7.798616409301758,
"c": 6.349728107452393,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Dy
|
hard_negative
| false
| null | 0
| 0.068457
| 0.068457
| true
|
[
"metallic"
] | null |
mp-1183107
|
[
"I",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
53,
53
] | 8
| 2
|
[
[
0.33755001425743103,
0.16877500712871552,
0.75
],
[
0.8312249779701233,
0.16877500712871552,
0.75
],
[
0.8312249779701233,
0.6624500155448914,
0.75
],
[
0.6624500155448914,
0.8312249779701233,
0.25
],
[
0.16877500712871552,
0.8312249779701233,
0.25
],
[
0.16877500712871552,
0.33755001425743103,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.923621654510498,
"b": 7.923621654510498,
"c": 6.043381214141846,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3I
|
hard_negative
| false
| null | 0
| 0.399925
| -0.200409
| true
|
[
"halide",
"metallic"
] | null |
mp-1183109
|
[
"Pm",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
61,
61
] | 8
| 2
|
[
[
0.1694723665714264,
0.3389447331428528,
0.25
],
[
0.1694723665714264,
0.8305276036262512,
0.25
],
[
0.6610552668571472,
0.8305276036262512,
0.25
],
[
0.8305276036262512,
0.6610552668571472,
0.75
],
[
0.8305276036262512,
0.1694723665714264,
0.75
],
[
0.3389447331428528,
0.1694723665714264,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.978123188018799,
"b": 7.978123188018799,
"c": 6.284811019897461,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Pm
|
hard_negative
| false
| null | 0
| 0.036769
| 0.036769
| true
|
[
"metallic"
] | null |
mp-1183111
|
[
"Ho",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
67,
67
] | 8
| 2
|
[
[
0.33947300910949707,
0.16973650455474854,
0.75
],
[
0.8302634954452515,
0.16973650455474854,
0.75
],
[
0.8302634954452515,
0.6605269908905029,
0.75
],
[
0.6605269908905029,
0.8302634954452515,
0.25
],
[
0.16973650455474854,
0.8302634954452515,
0.25
],
[
0.16973650455474854,
0.33947300910949707,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.827008247375488,
"b": 7.827008247375488,
"c": 6.337817192077637,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Ho
|
hard_negative
| false
| null | 0
| 0.070546
| 0.070546
| true
|
[
"metallic"
] | null |
mp-1183112
|
[
"Ag",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
47,
47
] | 8
| 2
|
[
[
0.3504219949245453,
0.17521099746227264,
0.75
],
[
0.8247889876365662,
0.17521099746227264,
0.75
],
[
0.8247889876365662,
0.6495779752731323,
0.75
],
[
0.6495779752731323,
0.8247889876365662,
0.25
],
[
0.17521099746227264,
0.8247889876365662,
0.25
],
[
0.17521099746227264,
0.3504219949245453,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.735450267791748,
"b": 7.735450267791748,
"c": 5.747898101806641,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Ag
|
hard_negative
| false
| null | 0
| 0.220179
| 0.0846
| true
|
[
"metallic"
] | null |
mp-1183113
|
[
"Cl",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
17,
17
] | 8
| 2
|
[
[
0.34255099296569824,
0.17127549648284912,
0.75
],
[
0.8287245035171509,
0.17127549648284912,
0.75
],
[
0.8287245035171509,
0.6574490070343018,
0.75
],
[
0.6574490070343018,
0.8287245035171509,
0.25
],
[
0.17127549648284912,
0.8287245035171509,
0.25
],
[
0.17127549648284912,
0.34255099296569824,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.918693542480469,
"b": 7.918693542480469,
"c": 5.720005035400391,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Cl
|
hard_negative
| false
| null | 0
| 0.701206
| -0.228158
| true
|
[
"halide",
"metallic"
] | null |
mp-1183114
|
[
"Cu",
"Ac"
] |
[
89,
89,
29,
29,
29,
29,
29,
29
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.12331747263669968,
0.24663494527339935,
0.25
],
[
0.7533650398254395,
0.8766825199127197,
0.25
],
[
0.12331747263669968,
0.8766825199127197,
0.25
],
[
0.8766825199127197,
0.7533650398254395,
0.75
],
[
0.24663494527339935,
0.12331747263669968,
0.75
],
[
0.8766825199127197,
0.12331747263669968,
0.75
]
] |
{
"a": 6.632735252380371,
"b": 6.632735252380371,
"c": 4.246885776519775,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcCu3
|
hard_negative
| false
| null | 0
| 0
| -0.059556
| true
|
[
"metallic"
] | null |
mp-1183116
|
[
"Zn",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
30,
30
] | 8
| 2
|
[
[
0.3520900011062622,
0.1760450005531311,
0.75
],
[
0.8239549994468689,
0.1760450005531311,
0.75
],
[
0.8239549994468689,
0.6479099988937378,
0.75
],
[
0.6479099988937378,
0.8239549994468689,
0.25
],
[
0.1760450005531311,
0.8239549994468689,
0.25
],
[
0.1760450005531311,
0.3520900011062622,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.6669535636901855,
"b": 7.6669535636901855,
"c": 5.797852993011475,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Zn
|
hard_negative
| false
| null | 0
| 0.151252
| 0.051861
| true
|
[
"metallic"
] | null |
mp-1183119
|
[
"Br",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
35,
35
] | 8
| 2
|
[
[
0.3417460024356842,
0.1708730012178421,
0.75
],
[
0.8291270136833191,
0.1708730012178421,
0.75
],
[
0.8291270136833191,
0.6582540273666382,
0.75
],
[
0.6582540273666382,
0.8291270136833191,
0.25
],
[
0.1708730012178421,
0.8291270136833191,
0.25
],
[
0.1708730012178421,
0.3417460024356842,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.941746234893799,
"b": 7.941746234893799,
"c": 5.857292175292969,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Br
|
hard_negative
| false
| null | 0
| 0.580771
| -0.250735
| true
|
[
"halide",
"metallic"
] | null |
mp-1183122
|
[
"Si",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
14,
14
] | 8
| 2
|
[
[
0.3623659908771515,
0.18118299543857574,
0.75
],
[
0.8188170194625854,
0.18118299543857574,
0.75
],
[
0.8188170194625854,
0.6376339793205261,
0.75
],
[
0.6376339793205261,
0.8188170194625854,
0.25
],
[
0.18118299543857574,
0.8188170194625854,
0.25
],
[
0.18118299543857574,
0.3623659908771515,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.585040092468262,
"b": 7.585040092468262,
"c": 5.542074203491211,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Si
|
hard_negative
| false
| null | 0
| 0.081147
| -0.274678
| true
|
[
"metallic"
] | null |
mp-1183123
|
[
"Lu",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
71,
71
] | 8
| 2
|
[
[
0.17026999592781067,
0.34053999185562134,
0.25
],
[
0.17026999592781067,
0.8297299742698669,
0.25
],
[
0.6594600081443787,
0.8297299742698669,
0.25
],
[
0.8297299742698669,
0.6594600081443787,
0.75
],
[
0.8297299742698669,
0.17026999592781067,
0.75
],
[
0.34053999185562134,
0.17026999592781067,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.819390296936035,
"b": 7.819390296936035,
"c": 6.307251930236816,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Lu
|
hard_negative
| false
| null | 0
| 0.075314
| 0.075314
| true
|
[
"metallic"
] | null |
mp-1183125
|
[
"Eu",
"Ac"
] |
[
89,
89,
63,
63,
63,
63,
63,
63
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3348369896411896,
0.1674184948205948,
0.75
],
[
0.8325815200805664,
0.1674184948205948,
0.75
],
[
0.8325815200805664,
0.665162980556488,
0.75
],
[
0.665162980556488,
0.8325815200805664,
0.25
],
[
0.1674184948205948,
0.8325815200805664,
0.25
],
[
0.1674184948205948,
0.3348369896411896,
0.25
]
] |
{
"a": 7.999911785125732,
"b": 7.999911785125732,
"c": 6.441199779510498,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcEu3
|
hard_negative
| false
| null | 0
| 0.025466
| 0.025466
| true
|
[
"metallic"
] | null |
mp-1183126
|
[
"Ac",
"Pa"
] |
[
89,
89,
89,
89,
89,
89,
91,
91
] | 8
| 2
|
[
[
0.3439689874649048,
0.1719844937324524,
0.75
],
[
0.8280155062675476,
0.1719844937324524,
0.75
],
[
0.8280155062675476,
0.6560310125350952,
0.75
],
[
0.6560310125350952,
0.8280155062675476,
0.25
],
[
0.1719844937324524,
0.8280155062675476,
0.25
],
[
0.1719844937324524,
0.3439689874649048,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.646376132965088,
"b": 7.646376132965088,
"c": 6.2002058029174805,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Pa
|
hard_negative
| false
| null | 0
| 0.415651
| 0.415651
| true
|
[
"metallic"
] | null |
mp-1183172
|
[
"O",
"Ac"
] |
[
89,
89,
8,
8
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.3803911209106445,
"b": 4.3803911209106445,
"c": 5.629032135009766,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcO
|
hard_negative
| false
| null | 0
| 0.189264
| -2.92546
| true
|
[
"oxide",
"metallic"
] | null |
mp-1183180
|
[
"Al",
"P"
] |
[
13,
13,
13,
13,
13,
13,
15,
15
] | 8
| 2
|
[
[
0.1688079982995987,
0.3376159965991974,
0.25
],
[
0.1688079982995987,
0.8311920166015625,
0.25
],
[
0.6623839735984802,
0.8311920166015625,
0.25
],
[
0.8311920166015625,
0.6623839735984802,
0.75
],
[
0.8311920166015625,
0.1688079982995987,
0.75
],
[
0.3376159965991974,
0.1688079982995987,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.6152215003967285,
"b": 5.6152215003967285,
"c": 4.761516094207764,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Al3P
|
hard_negative
| false
| null | 0
| 0.435077
| 0.066453
| true
|
[
"metallic"
] | null |
mp-1183188
|
[
"Al",
"Tc"
] |
[
13,
13,
43,
43,
43,
43,
43,
43
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3417559862136841,
0.17087799310684204,
0.75
],
[
0.829122006893158,
0.17087799310684204,
0.75
],
[
0.829122006893158,
0.6582440137863159,
0.75
],
[
0.6582440137863159,
0.829122006893158,
0.25
],
[
0.17087799310684204,
0.829122006893158,
0.25
],
[
0.17087799310684204,
0.3417559862136841,
0.25
]
] |
{
"a": 5.417599678039551,
"b": 5.417599678039551,
"c": 4.56502103805542,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AlTc3
|
hard_negative
| false
| null | 0
| 0.198299
| -0.152411
| true
|
[
"metallic"
] | null |
mp-1183193
|
[
"As",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
33,
33
] | 8
| 2
|
[
[
0.3331969976425171,
0.16659849882125854,
0.75
],
[
0.8334015011787415,
0.16659849882125854,
0.75
],
[
0.8334015011787415,
0.6668030023574829,
0.75
],
[
0.6668030023574829,
0.8334015011787415,
0.25
],
[
0.16659849882125854,
0.8334015011787415,
0.25
],
[
0.16659849882125854,
0.3331969976425171,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.94003963470459,
"b": 5.94003963470459,
"c": 4.8004069328308105,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ag3As
|
hard_negative
| false
| null | 0
| 0.088397
| 0.088397
| true
|
[
"metallic"
] | null |
mp-1183205
|
[
"Ag",
"Au"
] |
[
47,
47,
47,
47,
47,
47,
79,
79
] | 8
| 2
|
[
[
0.3327978849411011,
0.16639894247055054,
0.75
],
[
0.8336010575294495,
0.16639894247055054,
0.75
],
[
0.8336010575294495,
0.6672021150588989,
0.75
],
[
0.6672021150588989,
0.8336010575294495,
0.25
],
[
0.16639894247055054,
0.8336010575294495,
0.25
],
[
0.16639894247055054,
0.3327978849411011,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.834028720855713,
"b": 5.834028720855713,
"c": 4.7308125495910645,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ag3Au
|
hard_negative
| false
| null | 0
| 0.01157
| -0.050143
| true
|
[
"metallic"
] | null |
mp-1183206
|
[
"Pd",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
46,
46
] | 8
| 2
|
[
[
0.8321329951286316,
0.1678670048713684,
0.75
],
[
0.3357340097427368,
0.1678670048713684,
0.75
],
[
0.8321329951286316,
0.6642659902572632,
0.75
],
[
0.1678670048713684,
0.8321329951286316,
0.25
],
[
0.6642659902572632,
0.8321329951286316,
0.25
],
[
0.1678670048713684,
0.3357340097427368,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.720330238342285,
"b": 5.720330238342285,
"c": 4.706104755401611,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ag3Pd
|
hard_negative
| false
| null | 0
| 0.005026
| -0.06175
| true
|
[
"metallic"
] | null |
mp-1183216
|
[
"Al",
"Cu"
] |
[
13,
13,
29,
29,
29,
29,
29,
29
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33106470108032227,
0.16553235054016113,
0.75
],
[
0.8344676494598389,
0.16553235054016113,
0.75
],
[
0.8344676494598389,
0.6689352989196777,
0.75
],
[
0.6689352989196777,
0.8344676494598389,
0.25
],
[
0.16553235054016113,
0.8344676494598389,
0.25
],
[
0.16553235054016113,
0.33106470108032227,
0.25
]
] |
{
"a": 5.137917518615723,
"b": 5.137917518615723,
"c": 4.206140041351318,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AlCu3
|
hard_negative
| false
| null | 0
| 0.00253
| -0.199439
| true
|
[
"metallic"
] | null |
mp-1183223
|
[
"Al",
"Au"
] |
[
13,
13,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3413655161857605,
0.17068275809288025,
0.75
],
[
0.8293172121047974,
0.17068275809288025,
0.75
],
[
0.8293172121047974,
0.6586344838142395,
0.75
],
[
0.6586344838142395,
0.8293172121047974,
0.25
],
[
0.17068275809288025,
0.8293172121047974,
0.25
],
[
0.17068275809288025,
0.3413655161857605,
0.25
]
] |
{
"a": 5.795286655426025,
"b": 5.795286655426025,
"c": 4.608810901641846,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AlAu3
|
hard_negative
| false
| null | 0
| 0.06609
| -0.199118
| true
|
[
"metallic"
] | null |
mp-1183225
|
[
"Rh",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
45,
45
] | 8
| 2
|
[
[
0.3366279900074005,
0.16831399500370026,
0.75
],
[
0.8316860198974609,
0.16831399500370026,
0.75
],
[
0.8316860198974609,
0.6633719801902771,
0.75
],
[
0.6633719801902771,
0.8316860198974609,
0.25
],
[
0.16831399500370026,
0.8316860198974609,
0.25
],
[
0.16831399500370026,
0.3366279900074005,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.788383960723877,
"b": 5.788383960723877,
"c": 4.712874889373779,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ag3Rh
|
hard_negative
| false
| null | 0
| 0.222738
| 0.222738
| true
|
[
"metallic"
] | null |
mp-1183231
|
[
"B",
"Ru"
] |
[
5,
5,
44,
44,
44,
44,
44,
44
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3492799997329712,
0.1746399998664856,
0.75
],
[
0.8253600001335144,
0.1746399998664856,
0.75
],
[
0.8253600001335144,
0.6507200002670288,
0.75
],
[
0.6507200002670288,
0.8253600001335144,
0.25
],
[
0.1746399998664856,
0.8253600001335144,
0.25
],
[
0.1746399998664856,
0.3492799997329712,
0.25
]
] |
{
"a": 5.322272300720215,
"b": 5.322272300720215,
"c": 4.062125205993652,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BRu3
|
hard_negative
| false
| null | 0
| 0.604215
| 0.457342
| true
|
[
"metallic"
] | null |
mp-1183232
|
[
"Al",
"Ni"
] |
[
13,
13,
28,
28,
28,
28,
28,
28
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3285199999809265,
0.16425999999046326,
0.75
],
[
0.8357399702072144,
0.16425999999046326,
0.75
],
[
0.8357399702072144,
0.6714800000190735,
0.75
],
[
0.6714800000190735,
0.8357399702072144,
0.25
],
[
0.16425999999046326,
0.8357399702072144,
0.25
],
[
0.16425999999046326,
0.3285199999809265,
0.25
]
] |
{
"a": 5.009115695953369,
"b": 5.009115695953369,
"c": 4.040256500244141,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AlNi3
|
hard_negative
| false
| null | 0
| 0.021221
| -0.405199
| true
|
[
"metallic"
] | null |
mp-1183237
|
[
"Mg",
"Ac"
] |
[
89,
89,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.29795214533805847,
0.14897607266902924,
0.75
],
[
0.8510239124298096,
0.7020478248596191,
0.75
],
[
0.8510239124298096,
0.14897607266902924,
0.75
],
[
0.14897607266902924,
0.8510239124298096,
0.25
],
[
0.14897607266902924,
0.29795214533805847,
0.25
],
[
0.7020478248596191,
0.8510239124298096,
0.25
]
] |
{
"a": 7.254693508148193,
"b": 7.254693508148193,
"c": 5.23773193359375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcMg3
|
hard_negative
| false
| null | 0
| 0.027514
| -0.014329
| true
|
[
"metallic"
] | null |
mp-1183238
|
[
"Ce",
"Ac"
] |
[
89,
89,
58,
58,
58,
58,
58,
58
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.312950998544693,
0.1564754992723465,
0.75
],
[
0.8435245156288147,
0.1564754992723465,
0.75
],
[
0.8435245156288147,
0.6870489716529846,
0.75
],
[
0.6870489716529846,
0.8435245156288147,
0.25
],
[
0.1564754992723465,
0.8435245156288147,
0.25
],
[
0.1564754992723465,
0.312950998544693,
0.25
]
] |
{
"a": 7.174518585205078,
"b": 7.174518585205078,
"c": 5.877281188964844,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcCe3
|
hard_negative
| false
| null | 0
| 0.193314
| 0.193314
| true
|
[
"metallic"
] | null |
mp-1183244
|
[
"F",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
9,
9
] | 8
| 2
|
[
[
0.33466899394989014,
0.16733449697494507,
0.75
],
[
0.8326655030250549,
0.16733449697494507,
0.75
],
[
0.8326655030250549,
0.6653310060501099,
0.75
],
[
0.6653310060501099,
0.8326655030250549,
0.25
],
[
0.16733449697494507,
0.8326655030250549,
0.25
],
[
0.16733449697494507,
0.33466899394989014,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.809488296508789,
"b": 5.809488296508789,
"c": 4.5763349533081055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ag3F
|
hard_negative
| false
| null | 0
| 0.218948
| -0.409792
| true
|
[
"halide",
"metallic"
] | null |
mp-1183247
|
[
"Sc",
"Ac"
] |
[
89,
89,
21,
21,
21,
21,
21,
21
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3181230127811432,
0.1590615063905716,
0.75
],
[
0.8409385085105896,
0.1590615063905716,
0.75
],
[
0.8409385085105896,
0.6818770170211792,
0.75
],
[
0.6818770170211792,
0.8409385085105896,
0.25
],
[
0.1590615063905716,
0.8409385085105896,
0.25
],
[
0.1590615063905716,
0.3181230127811432,
0.25
]
] |
{
"a": 6.969721794128418,
"b": 6.969721794128418,
"c": 5.574696063995361,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcSc3
|
hard_negative
| false
| null | 0
| 0.123299
| 0.123299
| true
|
[
"metallic"
] | null |
mp-1183248
|
[
"Ag",
"Sn"
] |
[
47,
47,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3390350043773651,
0.16951750218868256,
0.75
],
[
0.8304824829101562,
0.16951750218868256,
0.75
],
[
0.8304824829101562,
0.6609650254249573,
0.75
],
[
0.6609650254249573,
0.8304824829101562,
0.25
],
[
0.16951750218868256,
0.8304824829101562,
0.25
],
[
0.16951750218868256,
0.3390350043773651,
0.25
]
] |
{
"a": 6.773454189300537,
"b": 6.773454189300537,
"c": 5.155624866485596,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AgSn3
|
hard_negative
| false
| null | 0
| 0.111491
| 0.111491
| true
|
[
"metallic"
] | null |
mp-1183249
|
[
"Se",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
34,
34
] | 8
| 2
|
[
[
0.32500800490379333,
0.16250400245189667,
0.75
],
[
0.8374959826469421,
0.16250400245189667,
0.75
],
[
0.8374959826469421,
0.674992024898529,
0.75
],
[
0.674992024898529,
0.8374959826469421,
0.25
],
[
0.16250400245189667,
0.8374959826469421,
0.25
],
[
0.16250400245189667,
0.32500800490379333,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.026300430297852,
"b": 6.026300430297852,
"c": 4.851593017578125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ag3Se
|
hard_negative
| false
| null | 0
| 0.070606
| -0.029397
| true
|
[
"metallic"
] | null |
mp-1183250
|
[
"Ag",
"Hg"
] |
[
47,
47,
47,
47,
47,
47,
80,
80
] | 8
| 2
|
[
[
0.3289731442928314,
0.1644865721464157,
0.75
],
[
0.8355134129524231,
0.1644865721464157,
0.75
],
[
0.8355134129524231,
0.671026885509491,
0.75
],
[
0.671026885509491,
0.8355134129524231,
0.25
],
[
0.1644865721464157,
0.8355134129524231,
0.25
],
[
0.1644865721464157,
0.3289731442928314,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.902907848358154,
"b": 5.902907848358154,
"c": 4.866611957550049,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ag3Hg
|
hard_negative
| false
| null | 0
| 0.021212
| 0.021212
| true
|
[
"metallic"
] | null |
mp-1183254
|
[
"S",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
16,
16
] | 8
| 2
|
[
[
0.32988300919532776,
0.16494150459766388,
0.75
],
[
0.8350585103034973,
0.16494150459766388,
0.75
],
[
0.8350585103034973,
0.6701170206069946,
0.75
],
[
0.6701170206069946,
0.8350585103034973,
0.25
],
[
0.16494150459766388,
0.8350585103034973,
0.25
],
[
0.16494150459766388,
0.32988300919532776,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.9755377769470215,
"b": 5.9755377769470215,
"c": 4.671398162841797,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ag3S
|
hard_negative
| false
| null | 0
| 0.149999
| 0.061218
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1183258
|
[
"Ac",
"Th"
] |
[
89,
89,
90,
90,
90,
90,
90,
90
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32201701402664185,
0.16100850701332092,
0.75
],
[
0.8389915227890015,
0.16100850701332092,
0.75
],
[
0.8389915227890015,
0.6779829859733582,
0.75
],
[
0.6779829859733582,
0.8389915227890015,
0.25
],
[
0.16100850701332092,
0.8389915227890015,
0.25
],
[
0.16100850701332092,
0.32201701402664185,
0.25
]
] |
{
"a": 7.320497989654541,
"b": 7.320497989654541,
"c": 6.011518955230713,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcTh3
|
hard_negative
| false
| null | 0
| 0.132877
| 0.132877
| true
|
[
"metallic"
] | null |
mp-1183259
|
[
"Nd",
"Ac"
] |
[
89,
89,
60,
60,
60,
60,
60,
60
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32728633284568787,
0.16364316642284393,
0.75
],
[
0.8363568186759949,
0.16364316642284393,
0.75
],
[
0.8363568186759949,
0.6727136373519897,
0.75
],
[
0.6727136373519897,
0.8363568186759949,
0.25
],
[
0.16364316642284393,
0.8363568186759949,
0.25
],
[
0.16364316642284393,
0.32728633284568787,
0.25
]
] |
{
"a": 7.672256946563721,
"b": 7.672256946563721,
"c": 6.019093036651611,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcNd3
|
hard_negative
| false
| null | 0
| 0.037043
| 0.037043
| true
|
[
"metallic"
] | null |
mp-1183260
|
[
"Sm",
"Ac"
] |
[
89,
89,
62,
62,
62,
62,
62,
62
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32642507553100586,
0.16321253776550293,
0.75
],
[
0.8367874622344971,
0.16321253776550293,
0.75
],
[
0.8367874622344971,
0.6735749244689941,
0.75
],
[
0.6735749244689941,
0.8367874622344971,
0.25
],
[
0.16321253776550293,
0.8367874622344971,
0.25
],
[
0.16321253776550293,
0.32642507553100586,
0.25
]
] |
{
"a": 7.595139026641846,
"b": 7.595139026641846,
"c": 5.932897090911865,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcSm3
|
hard_negative
| false
| null | 0
| 0.039414
| 0.039414
| true
|
[
"metallic"
] | null |
mp-1183261
|
[
"Ru",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
44,
44
] | 8
| 2
|
[
[
0.33670100569725037,
0.16835050284862518,
0.75
],
[
0.8316494822502136,
0.16835050284862518,
0.75
],
[
0.8316494822502136,
0.663299024105072,
0.75
],
[
0.663299024105072,
0.8316494822502136,
0.25
],
[
0.16835050284862518,
0.8316494822502136,
0.25
],
[
0.16835050284862518,
0.33670100569725037,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.817465782165527,
"b": 5.817465782165527,
"c": 4.701229095458984,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ag3Ru
|
hard_negative
| false
| null | 0
| 0.524434
| 0.524434
| true
|
[
"metallic"
] | null |
mp-1183263
|
[
"B",
"Os"
] |
[
5,
5,
76,
76,
76,
76,
76,
76
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.35057100653648376,
0.17528550326824188,
0.75
],
[
0.8247144818305969,
0.17528550326824188,
0.75
],
[
0.8247144818305969,
0.6494290232658386,
0.75
],
[
0.6494290232658386,
0.8247144818305969,
0.25
],
[
0.17528550326824188,
0.8247144818305969,
0.25
],
[
0.17528550326824188,
0.35057100653648376,
0.25
]
] |
{
"a": 5.460579872131348,
"b": 5.460579872131348,
"c": 4.02842903137207,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BOs3
|
hard_negative
| false
| null | 0
| 0.895925
| 0.759747
| true
|
[
"metallic"
] | null |
mp-1183264
|
[
"Pm",
"Ac"
] |
[
89,
89,
61,
61,
61,
61,
61,
61
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32667315006256104,
0.16333657503128052,
0.75
],
[
0.8366634249687195,
0.16333657503128052,
0.75
],
[
0.8366634249687195,
0.673326849937439,
0.75
],
[
0.673326849937439,
0.8366634249687195,
0.25
],
[
0.16333657503128052,
0.8366634249687195,
0.25
],
[
0.16333657503128052,
0.32667315006256104,
0.25
]
] |
{
"a": 7.620278358459473,
"b": 7.620278358459473,
"c": 5.974974155426025,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcPm3
|
hard_negative
| false
| null | 0
| 0.038333
| 0.038333
| true
|
[
"metallic"
] | null |
mp-1183265
|
[
"Cl",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
17,
17
] | 8
| 2
|
[
[
0.30941200256347656,
0.15470600128173828,
0.75
],
[
0.8452939987182617,
0.15470600128173828,
0.75
],
[
0.8452939987182617,
0.6905879974365234,
0.75
],
[
0.6905879974365234,
0.8452939987182617,
0.25
],
[
0.15470600128173828,
0.8452939987182617,
0.25
],
[
0.15470600128173828,
0.30941200256347656,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.270202159881592,
"b": 6.270202159881592,
"c": 4.773097991943359,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ag3Cl
|
hard_negative
| false
| null | 0
| 0.263485
| -0.020735
| true
|
[
"halide",
"metallic"
] | null |
mp-1183266
|
[
"Pr",
"Ac"
] |
[
89,
89,
59,
59,
59,
59,
59,
59
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32786276936531067,
0.16393138468265533,
0.75
],
[
0.8360686302185059,
0.16393138468265533,
0.75
],
[
0.8360686302185059,
0.6721372604370117,
0.75
],
[
0.6721372604370117,
0.8360686302185059,
0.25
],
[
0.16393138468265533,
0.8360686302185059,
0.25
],
[
0.16393138468265533,
0.32786276936531067,
0.25
]
] |
{
"a": 7.708189964294434,
"b": 7.708189964294434,
"c": 6.072140693664551,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcPr3
|
hard_negative
| false
| null | 0
| 0.045716
| 0.045716
| true
|
[
"metallic"
] | null |
mp-1183271
|
[
"Eu",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
63,
63
] | 8
| 2
|
[
[
0.335271418094635,
0.1676357090473175,
0.75
],
[
0.8323643207550049,
0.1676357090473175,
0.75
],
[
0.8323643207550049,
0.664728581905365,
0.75
],
[
0.664728581905365,
0.8323643207550049,
0.25
],
[
0.1676357090473175,
0.8323643207550049,
0.25
],
[
0.1676357090473175,
0.335271418094635,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.069437980651855,
"b": 8.069437980651855,
"c": 6.605353355407715,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Eu
|
hard_negative
| false
| null | 0
| 0.015199
| 0.015199
| true
|
[
"metallic"
] | null |
mp-1183272
|
[
"Br",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
35,
35
] | 8
| 2
|
[
[
0.29468798637390137,
0.14734399318695068,
0.75
],
[
0.8526560068130493,
0.14734399318695068,
0.75
],
[
0.8526560068130493,
0.7053120136260986,
0.75
],
[
0.7053120136260986,
0.8526560068130493,
0.25
],
[
0.14734399318695068,
0.8526560068130493,
0.25
],
[
0.14734399318695068,
0.29468798637390137,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.5453925132751465,
"b": 6.5453925132751465,
"c": 4.722194194793701,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ag3Br
|
hard_negative
| false
| null | 0
| 0.286871
| -0.04294
| true
|
[
"halide",
"metallic"
] | null |
mp-1183275
|
[
"As",
"Pb"
] |
[
33,
33,
82,
82,
82,
82,
82,
82
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.34814000129699707,
0.17407000064849854,
0.75
],
[
0.8259299993515015,
0.17407000064849854,
0.75
],
[
0.8259299993515015,
0.6518599987030029,
0.75
],
[
0.6518599987030029,
0.8259299993515015,
0.25
],
[
0.17407000064849854,
0.8259299993515015,
0.25
],
[
0.17407000064849854,
0.34814000129699707,
0.25
]
] |
{
"a": 7.0555243492126465,
"b": 7.0555243492126465,
"c": 5.342287063598633,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AsPb3
|
hard_negative
| false
| null | 0
| 0.135351
| 0.062781
| true
|
[
"metallic"
] | null |
mp-1183279
|
[
"Al",
"Pb"
] |
[
13,
13,
82,
82,
82,
82,
82,
82
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.17116700112819672,
0.34233400225639343,
0.25
],
[
0.17116700112819672,
0.8288329839706421,
0.25
],
[
0.657666027545929,
0.8288329839706421,
0.25
],
[
0.8288329839706421,
0.657666027545929,
0.75
],
[
0.8288329839706421,
0.17116700112819672,
0.75
],
[
0.34233400225639343,
0.17116700112819672,
0.75
]
] |
{
"a": 6.9415364265441895,
"b": 6.9415364265441895,
"c": 5.5919060707092285,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AlPb3
|
hard_negative
| false
| null | 0
| 0.196927
| 0.196927
| true
|
[
"metallic"
] | null |
mp-1183280
|
[
"Ac",
"Np"
] |
[
89,
89,
89,
89,
89,
89,
93,
93
] | 8
| 2
|
[
[
0.17081700265407562,
0.34163400530815125,
0.25
],
[
0.17081700265407562,
0.8291829824447632,
0.25
],
[
0.6583660244941711,
0.8291829824447632,
0.25
],
[
0.8291829824447632,
0.6583660244941711,
0.75
],
[
0.8291829824447632,
0.17081700265407562,
0.75
],
[
0.34163400530815125,
0.17081700265407562,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.78223180770874,
"b": 7.78223180770874,
"c": 6.174148082733154,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Np
|
hard_negative
| false
| null | 0
| 0.461717
| 0.461717
| true
|
[
"metallic"
] | null |
mp-1183296
|
[
"B",
"Pb"
] |
[
5,
5,
82,
82,
82,
82,
82,
82
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16964000463485718,
0.33928000926971436,
0.25
],
[
0.6607199907302856,
0.8303599953651428,
0.25
],
[
0.16964000463485718,
0.8303599953651428,
0.25
],
[
0.8303599953651428,
0.6607199907302856,
0.75
],
[
0.33928000926971436,
0.16964000463485718,
0.75
],
[
0.8303599953651428,
0.16964000463485718,
0.75
]
] |
{
"a": 6.496021270751953,
"b": 6.496021270751953,
"c": 5.899796009063721,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BPb3
|
hard_negative
| false
| null | 0
| 0.985769
| 0.985769
| true
|
[
"metallic"
] | null |
mp-1183306
|
[
"Al",
"Rh"
] |
[
13,
13,
45,
45,
45,
45,
45,
45
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3350737392902374,
0.1675368696451187,
0.75
],
[
0.8324631452560425,
0.1675368696451187,
0.75
],
[
0.8324631452560425,
0.6649262309074402,
0.75
],
[
0.6649262309074402,
0.8324631452560425,
0.25
],
[
0.1675368696451187,
0.8324631452560425,
0.25
],
[
0.1675368696451187,
0.3350737392902374,
0.25
]
] |
{
"a": 5.4079389572143555,
"b": 5.4079389572143555,
"c": 4.330018520355225,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AlRh3
|
hard_negative
| false
| null | 0
| 0.083918
| -0.504826
| true
|
[
"metallic"
] | null |
mp-1183320
|
[
"As",
"Pt"
] |
[
33,
33,
78,
78,
78,
78,
78,
78
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3329389989376068,
0.1664694994688034,
0.75
],
[
0.8335304856300354,
0.1664694994688034,
0.75
],
[
0.8335304856300354,
0.6670609712600708,
0.75
],
[
0.6670609712600708,
0.8335304856300354,
0.25
],
[
0.1664694994688034,
0.8335304856300354,
0.25
],
[
0.1664694994688034,
0.3329389989376068,
0.25
]
] |
{
"a": 5.587041854858398,
"b": 5.587041854858398,
"c": 4.770864963531494,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AsPt3
|
hard_negative
| false
| null | 0
| 0.241991
| 0.014224
| true
|
[
"metallic"
] | null |
mp-1183339
|
[
"Br",
"Ba"
] |
[
56,
56,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3436799943447113,
0.17183999717235565,
0.75
],
[
0.8281599879264832,
0.17183999717235565,
0.75
],
[
0.8281599879264832,
0.6563199758529663,
0.75
],
[
0.6563199758529663,
0.8281599879264832,
0.25
],
[
0.17183999717235565,
0.8281599879264832,
0.25
],
[
0.17183999717235565,
0.3436799943447113,
0.25
]
] |
{
"a": 6.922579765319824,
"b": 6.922579765319824,
"c": 6.256339073181152,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaBr3
|
hard_negative
| false
| null | 0
| 0.099494
| -1.836044
| true
|
[
"halide",
"metallic"
] | null |
mp-1183346
|
[
"Ca",
"Ba"
] |
[
56,
56,
20,
20,
20,
20,
20,
20
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32298099994659424,
0.16149049997329712,
0.75
],
[
0.8385095000267029,
0.16149049997329712,
0.75
],
[
0.8385095000267029,
0.6770190000534058,
0.75
],
[
0.6770190000534058,
0.8385095000267029,
0.25
],
[
0.16149049997329712,
0.8385095000267029,
0.25
],
[
0.16149049997329712,
0.32298099994659424,
0.25
]
] |
{
"a": 8.231441497802734,
"b": 8.231441497802734,
"c": 6.687762260437012,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaCa3
|
hard_negative
| false
| null | 0
| 0.037178
| 0.037178
| true
|
[
"metallic"
] | null |
mp-1183347
|
[
"H",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
1,
1
] | 8
| 2
|
[
[
0.33745598793029785,
0.16872799396514893,
0.75
],
[
0.8312720060348511,
0.16872799396514893,
0.75
],
[
0.8312720060348511,
0.6625440120697021,
0.75
],
[
0.6625440120697021,
0.8312720060348511,
0.25
],
[
0.16872799396514893,
0.8312720060348511,
0.25
],
[
0.16872799396514893,
0.33745598793029785,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.21307373046875,
"b": 8.21307373046875,
"c": 6.851654052734375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3H
|
hard_negative
| false
| null | 0
| 0.667547
| 0.440767
| true
|
[
"metallic"
] | null |
mp-1183348
|
[
"Br",
"Au"
] |
[
79,
79,
79,
79,
79,
79,
35,
35
] | 8
| 2
|
[
[
0.2908479869365692,
0.1454239934682846,
0.75
],
[
0.8545759916305542,
0.1454239934682846,
0.75
],
[
0.8545759916305542,
0.7091519832611084,
0.75
],
[
0.7091519832611084,
0.8545759916305542,
0.25
],
[
0.1454239934682846,
0.8545759916305542,
0.25
],
[
0.1454239934682846,
0.2908479869365692,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.764240264892578,
"b": 6.764240264892578,
"c": 4.483426094055176,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Au3Br
|
hard_negative
| false
| null | 0
| 0.372484
| 0.170989
| true
|
[
"halide",
"metallic"
] | null |
mp-1183349
|
[
"Ba",
"Tm"
] |
[
56,
56,
56,
56,
56,
56,
69,
69
] | 8
| 2
|
[
[
0.3428960144519806,
0.1714480072259903,
0.75
],
[
0.8285520076751709,
0.1714480072259903,
0.75
],
[
0.8285520076751709,
0.6571040153503418,
0.75
],
[
0.6571040153503418,
0.8285520076751709,
0.25
],
[
0.1714480072259903,
0.8285520076751709,
0.25
],
[
0.1714480072259903,
0.3428960144519806,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.341408729553223,
"b": 8.341408729553223,
"c": 6.728747844696045,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3Tm
|
hard_negative
| false
| null | 0
| 0.237867
| 0.237867
| true
|
[
"metallic"
] | null |
mp-1183351
|
[
"Ba",
"Nd"
] |
[
56,
56,
56,
56,
56,
56,
60,
60
] | 8
| 2
|
[
[
0.17256200313568115,
0.3451240062713623,
0.25
],
[
0.17256200313568115,
0.8274379968643188,
0.25
],
[
0.6548759937286377,
0.8274379968643188,
0.25
],
[
0.8274379968643188,
0.6548759937286377,
0.75
],
[
0.8274379968643188,
0.17256200313568115,
0.75
],
[
0.3451240062713623,
0.17256200313568115,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 8.526966094970703,
"b": 8.526966094970703,
"c": 6.7685770988464355,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3Nd
|
hard_negative
| false
| null | 0
| 0.181071
| 0.181071
| true
|
[
"metallic"
] | null |
mp-1183355
|
[
"Y",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
39,
39
] | 8
| 2
|
[
[
0.34422799944877625,
0.17211399972438812,
0.75
],
[
0.8278859853744507,
0.17211399972438812,
0.75
],
[
0.8278859853744507,
0.6557719707489014,
0.75
],
[
0.6557719707489014,
0.8278859853744507,
0.25
],
[
0.17211399972438812,
0.8278859853744507,
0.25
],
[
0.17211399972438812,
0.34422799944877625,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.444217681884766,
"b": 8.444217681884766,
"c": 6.736172199249268,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3Y
|
hard_negative
| false
| null | 0
| 0.225374
| 0.225374
| true
|
[
"metallic"
] | null |
mp-1183357
|
[
"Ba",
"Sm"
] |
[
56,
56,
56,
56,
56,
56,
62,
62
] | 8
| 2
|
[
[
0.1726209968328476,
0.3452419936656952,
0.25
],
[
0.1726209968328476,
0.8273789882659912,
0.25
],
[
0.6547579765319824,
0.8273789882659912,
0.25
],
[
0.8273789882659912,
0.6547579765319824,
0.75
],
[
0.8273789882659912,
0.1726209968328476,
0.75
],
[
0.3452419936656952,
0.1726209968328476,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 8.48609447479248,
"b": 8.48609447479248,
"c": 6.748451232910156,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3Sm
|
hard_negative
| false
| null | 0
| 0.197241
| 0.197241
| true
|
[
"metallic"
] | null |
mp-1183359
|
[
"Ba",
"Er"
] |
[
56,
56,
56,
56,
56,
56,
68,
68
] | 8
| 2
|
[
[
0.3443799912929535,
0.17218999564647675,
0.75
],
[
0.8278099894523621,
0.17218999564647675,
0.75
],
[
0.8278099894523621,
0.6556199789047241,
0.75
],
[
0.6556199789047241,
0.8278099894523621,
0.25
],
[
0.17218999564647675,
0.8278099894523621,
0.25
],
[
0.17218999564647675,
0.3443799912929535,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.419960021972656,
"b": 8.419960021972656,
"c": 6.727198123931885,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3Er
|
hard_negative
| false
| null | 0
| 0.233781
| 0.233781
| true
|
[
"metallic"
] | null |
mp-1183362
|
[
"Ba",
"Bi"
] |
[
56,
56,
56,
56,
56,
56,
83,
83
] | 8
| 2
|
[
[
0.17729149758815765,
0.3545829951763153,
0.25
],
[
0.6454169750213623,
0.8227084875106812,
0.25
],
[
0.17729149758815765,
0.8227084875106812,
0.25
],
[
0.8227084875106812,
0.6454169750213623,
0.75
],
[
0.3545829951763153,
0.17729149758815765,
0.75
],
[
0.8227084875106812,
0.17729149758815765,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 8.057533264160156,
"b": 8.057533264160156,
"c": 6.344904899597168,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3Bi
|
hard_negative
| false
| null | 0
| 0.149467
| -0.447538
| true
|
[
"metallic"
] | null |
mp-1183363
|
[
"Ba",
"Th"
] |
[
56,
56,
56,
56,
56,
56,
90,
90
] | 8
| 2
|
[
[
0.35163700580596924,
0.17581850290298462,
0.75
],
[
0.8241814970970154,
0.17581850290298462,
0.75
],
[
0.8241814970970154,
0.6483629941940308,
0.75
],
[
0.6483629941940308,
0.8241814970970154,
0.25
],
[
0.17581850290298462,
0.8241814970970154,
0.25
],
[
0.17581850290298462,
0.35163700580596924,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.444015502929688,
"b": 8.444015502929688,
"c": 6.525752067565918,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3Th
|
hard_negative
| false
| null | 0
| 0.422398
| 0.422398
| true
|
[
"metallic"
] | null |
mp-1183364
|
[
"Ba",
"Ac"
] |
[
56,
56,
89,
89,
89,
89,
89,
89
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32399600744247437,
0.16199800372123718,
0.75
],
[
0.8380020260810852,
0.16199800372123718,
0.75
],
[
0.8380020260810852,
0.6760039925575256,
0.75
],
[
0.6760039925575256,
0.8380020260810852,
0.25
],
[
0.16199800372123718,
0.8380020260810852,
0.25
],
[
0.16199800372123718,
0.32399600744247437,
0.25
]
] |
{
"a": 8.24040412902832,
"b": 8.24040412902832,
"c": 6.589075088500977,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaAc3
|
hard_negative
| false
| null | 0
| 0.104439
| 0.104439
| true
|
[
"metallic"
] | null |
mp-1183368
|
[
"Ba",
"Pr"
] |
[
56,
56,
56,
56,
56,
56,
59,
59
] | 8
| 2
|
[
[
0.3439350128173828,
0.1719675064086914,
0.75
],
[
0.8280324935913086,
0.1719675064086914,
0.75
],
[
0.8280324935913086,
0.6560649871826172,
0.75
],
[
0.6560649871826172,
0.8280324935913086,
0.25
],
[
0.1719675064086914,
0.8280324935913086,
0.25
],
[
0.1719675064086914,
0.3439350128173828,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.54345417022705,
"b": 8.54345417022705,
"c": 6.753043174743652,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3Pr
|
hard_negative
| false
| null | 0
| 0.174777
| 0.174777
| true
|
[
"metallic"
] | null |
mp-1183369
|
[
"Sr",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
38,
38
] | 8
| 2
|
[
[
0.3380022943019867,
0.16900114715099335,
0.75
],
[
0.8309988379478455,
0.16900114715099335,
0.75
],
[
0.8309988379478455,
0.6619977355003357,
0.75
],
[
0.6619977355003357,
0.8309988379478455,
0.25
],
[
0.16900114715099335,
0.8309988379478455,
0.25
],
[
0.16900114715099335,
0.3380022943019867,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 9.08946704864502,
"b": 9.08946704864502,
"c": 7.228623390197754,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3Sr
|
hard_negative
| false
| null | 0
| 0.017817
| 0.016663
| true
|
[
"metallic"
] | null |
mp-1183371
|
[
"Ba",
"Pm"
] |
[
56,
56,
56,
56,
56,
56,
61,
61
] | 8
| 2
|
[
[
0.17255599796772003,
0.34511199593544006,
0.25
],
[
0.17255599796772003,
0.8274440169334412,
0.25
],
[
0.6548879742622375,
0.8274440169334412,
0.25
],
[
0.8274440169334412,
0.6548879742622375,
0.75
],
[
0.8274440169334412,
0.17255599796772003,
0.75
],
[
0.34511199593544006,
0.17255599796772003,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 8.518467903137207,
"b": 8.518467903137207,
"c": 6.7627668380737305,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3Pm
|
hard_negative
| false
| null | 0
| 0.190799
| 0.190799
| true
|
[
"metallic"
] | null |
mp-1183374
|
[
"Ca",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
20,
20
] | 8
| 2
|
[
[
0.34178343415260315,
0.17089171707630157,
0.75
],
[
0.8291082978248596,
0.17089171707630157,
0.75
],
[
0.8291082978248596,
0.6582165360450745,
0.75
],
[
0.6582165360450745,
0.8291082978248596,
0.25
],
[
0.17089171707630157,
0.8291082978248596,
0.25
],
[
0.17089171707630157,
0.34178343415260315,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.903977394104004,
"b": 8.903977394104004,
"c": 7.073191165924072,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3Ca
|
hard_negative
| false
| null | 0
| 0.02985
| 0.02985
| true
|
[
"metallic"
] | null |
mp-1183376
|
[
"Ba",
"Ac"
] |
[
56,
56,
56,
56,
56,
56,
89,
89
] | 8
| 2
|
[
[
0.34133100509643555,
0.17066550254821777,
0.75
],
[
0.8293344974517822,
0.17066550254821777,
0.75
],
[
0.8293344974517822,
0.6586689949035645,
0.75
],
[
0.6586689949035645,
0.8293344974517822,
0.25
],
[
0.17066550254821777,
0.8293344974517822,
0.25
],
[
0.17066550254821777,
0.34133100509643555,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.728433609008789,
"b": 8.728433609008789,
"c": 6.935609817504883,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3Ac
|
hard_negative
| false
| null | 0
| 0.106799
| 0.106799
| true
|
[
"metallic"
] | null |
mp-1183380
|
[
"Ba",
"La"
] |
[
56,
56,
56,
56,
56,
56,
57,
57
] | 8
| 2
|
[
[
0.3454889953136444,
0.1727444976568222,
0.75
],
[
0.8272554874420166,
0.1727444976568222,
0.75
],
[
0.8272554874420166,
0.6545109748840332,
0.75
],
[
0.6545109748840332,
0.8272554874420166,
0.25
],
[
0.1727444976568222,
0.8272554874420166,
0.25
],
[
0.1727444976568222,
0.3454889953136444,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.621129989624023,
"b": 8.621129989624023,
"c": 6.797502040863037,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3La
|
hard_negative
| false
| null | 0
| 0.17478
| 0.17478
| true
|
[
"metallic"
] | null |
mp-1183383
|
[
"Ba",
"La"
] |
[
56,
56,
57,
57,
57,
57,
57,
57
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3122420012950897,
0.15612100064754486,
0.75
],
[
0.843878984451294,
0.15612100064754486,
0.75
],
[
0.843878984451294,
0.6877580285072327,
0.75
],
[
0.6877580285072327,
0.843878984451294,
0.25
],
[
0.15612100064754486,
0.843878984451294,
0.25
],
[
0.15612100064754486,
0.3122420012950897,
0.25
]
] |
{
"a": 7.943736553192139,
"b": 7.943736553192139,
"c": 6.181552886962891,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaLa3
|
hard_negative
| false
| null | 0
| 0.1706
| 0.1706
| true
|
[
"metallic"
] | null |
mp-1183385
|
[
"Ba",
"Dy"
] |
[
56,
56,
56,
56,
56,
56,
66,
66
] | 8
| 2
|
[
[
0.34491100907325745,
0.17245550453662872,
0.75
],
[
0.8275445103645325,
0.17245550453662872,
0.75
],
[
0.8275445103645325,
0.6550890207290649,
0.75
],
[
0.6550890207290649,
0.8275445103645325,
0.25
],
[
0.17245550453662872,
0.8275445103645325,
0.25
],
[
0.17245550453662872,
0.34491100907325745,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.415125846862793,
"b": 8.415125846862793,
"c": 6.718830108642578,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3Dy
|
hard_negative
| false
| null | 0
| 0.228939
| 0.228939
| true
|
[
"metallic"
] | null |
mp-1183388
|
[
"Ba",
"Eu"
] |
[
56,
56,
63,
63,
63,
63,
63,
63
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3285540044307709,
0.16427700221538544,
0.75
],
[
0.8357229828834534,
0.16427700221538544,
0.75
],
[
0.8357229828834534,
0.6714460253715515,
0.75
],
[
0.6714460253715515,
0.8357229828834534,
0.25
],
[
0.16427700221538544,
0.8357229828834534,
0.25
],
[
0.16427700221538544,
0.3285540044307709,
0.25
]
] |
{
"a": 8.248727798461914,
"b": 8.248727798461914,
"c": 6.658401966094971,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaEu3
|
hard_negative
| false
| null | 0
| 0.061332
| 0.061332
| true
|
[
"metallic"
] | null |
mp-1183425
|
[
"Be",
"Co"
] |
[
4,
4,
4,
4,
4,
4,
27,
27
] | 8
| 2
|
[
[
0.16650500893592834,
0.3330100178718567,
0.25
],
[
0.6669899821281433,
0.8334949612617493,
0.25
],
[
0.16650500893592834,
0.8334949612617493,
0.25
],
[
0.8334949612617493,
0.6669899821281433,
0.75
],
[
0.3330100178718567,
0.16650500893592834,
0.75
],
[
0.8334949612617493,
0.16650500893592834,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 4.566360950469971,
"b": 4.566360950469971,
"c": 3.6260972023010254,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Be3Co
|
hard_negative
| false
| null | 0
| 0.034377
| -0.250812
| true
|
[
"metallic"
] | null |
mp-1183433
|
[
"Ba",
"Yb"
] |
[
56,
56,
70,
70,
70,
70,
70,
70
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.31464213132858276,
0.15732106566429138,
0.75
],
[
0.8426789045333862,
0.15732106566429138,
0.75
],
[
0.8426789045333862,
0.6853578686714172,
0.75
],
[
0.6853578686714172,
0.8426789045333862,
0.25
],
[
0.15732106566429138,
0.8426789045333862,
0.25
],
[
0.15732106566429138,
0.31464213132858276,
0.25
]
] |
{
"a": 7.452414512634277,
"b": 7.452414512634277,
"c": 5.9294962882995605,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaYb3
|
hard_negative
| false
| null | 0
| 0.270412
| 0.270412
| true
|
[
"metallic"
] | null |
mp-1183434
|
[
"Be",
"S"
] |
[
4,
4,
4,
4,
4,
4,
16,
16
] | 8
| 2
|
[
[
0.3321850001811981,
0.16609250009059906,
0.75
],
[
0.8339074850082397,
0.16609250009059906,
0.75
],
[
0.8339074850082397,
0.6678150296211243,
0.75
],
[
0.6678150296211243,
0.8339074850082397,
0.25
],
[
0.16609250009059906,
0.8339074850082397,
0.25
],
[
0.16609250009059906,
0.3321850001811981,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 4.447644233703613,
"b": 4.447644233703613,
"c": 5.798009872436523,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Be3S
|
hard_negative
| false
| null | 0
| 0.952128
| 0.298262
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1183481
|
[
"S",
"Bi"
] |
[
83,
83,
16,
16,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32097798585891724,
0.16048899292945862,
0.75
],
[
0.839510977268219,
0.16048899292945862,
0.75
],
[
0.839510977268219,
0.6790220141410828,
0.75
],
[
0.6790220141410828,
0.839510977268219,
0.25
],
[
0.16048899292945862,
0.839510977268219,
0.25
],
[
0.16048899292945862,
0.32097798585891724,
0.25
]
] |
{
"a": 7.079864501953125,
"b": 7.079864501953125,
"c": 3.9192841053009033,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BiS3
|
hard_negative
| false
| null | 0
| 0.464266
| 0.205131
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1183505
|
[
"As",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
33,
33
] | 8
| 2
|
[
[
0.355540007352829,
0.1777700036764145,
0.75
],
[
0.8222299814224243,
0.1777700036764145,
0.75
],
[
0.8222299814224243,
0.6444600224494934,
0.75
],
[
0.6444600224494934,
0.8222299814224243,
0.25
],
[
0.1777700036764145,
0.8222299814224243,
0.25
],
[
0.1777700036764145,
0.355540007352829,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.935724258422852,
"b": 6.935724258422852,
"c": 5.476622104644775,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Bi3As
|
hard_negative
| false
| null | 0
| 0.27677
| 0.27677
| true
|
[
"metallic"
] | null |
mp-1183506
|
[
"P",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
15,
15
] | 8
| 2
|
[
[
0.1791059970855713,
0.3582119941711426,
0.25
],
[
0.1791059970855713,
0.8208940029144287,
0.25
],
[
0.6417880058288574,
0.8208940029144287,
0.25
],
[
0.8208940029144287,
0.6417880058288574,
0.75
],
[
0.8208940029144287,
0.1791059970855713,
0.75
],
[
0.3582119941711426,
0.1791059970855713,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.997198104858398,
"b": 6.997198104858398,
"c": 5.212403774261475,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Bi3P
|
hard_negative
| false
| null | 0
| 0.410417
| 0.410417
| true
|
[
"metallic"
] | null |
mp-1183517
|
[
"Ca",
"Cd"
] |
[
20,
20,
48,
48,
48,
48,
48,
48
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.31480321288108826,
0.15740160644054413,
0.75
],
[
0.8425983786582947,
0.15740160644054413,
0.75
],
[
0.8425983786582947,
0.6851968169212341,
0.75
],
[
0.6851968169212341,
0.8425983786582947,
0.25
],
[
0.15740160644054413,
0.8425983786582947,
0.25
],
[
0.15740160644054413,
0.31480321288108826,
0.25
]
] |
{
"a": 6.703230857849121,
"b": 6.703230857849121,
"c": 4.998864650726318,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaCd3
|
hard_negative
| false
| null | 0
| 0.002229
| -0.238079
| true
|
[
"metallic"
] | null |
mp-1183518
|
[
"Ca",
"W"
] |
[
20,
20,
20,
20,
20,
20,
74,
74
] | 8
| 2
|
[
[
0.3586759865283966,
0.1793379932641983,
0.75
],
[
0.8206620216369629,
0.1793379932641983,
0.75
],
[
0.8206620216369629,
0.641323983669281,
0.75
],
[
0.641323983669281,
0.8206620216369629,
0.25
],
[
0.1793379932641983,
0.8206620216369629,
0.25
],
[
0.1793379932641983,
0.3586759865283966,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.081302165985107,
"b": 7.081302165985107,
"c": 5.422913074493408,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ca3W
|
hard_negative
| false
| null | 0
| 0.889756
| 0.889756
| true
|
[
"metallic"
] | null |
mp-1183520
|
[
"Ca",
"Lu"
] |
[
20,
20,
20,
20,
20,
20,
71,
71
] | 8
| 2
|
[
[
0.17038549482822418,
0.829614520072937,
0.25
],
[
0.6592289805412292,
0.829614520072937,
0.25
],
[
0.829614520072937,
0.6592289805412292,
0.75
],
[
0.829614520072937,
0.17038549482822418,
0.75
],
[
0.34077098965644836,
0.17038549482822418,
0.75
],
[
0.17038549482822418,
0.34077098965644836,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.506734371185303,
"b": 7.506734371185303,
"c": 6.214198112487793,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ca3Lu
|
hard_negative
| false
| null | 0
| 0.148202
| 0.148202
| true
|
[
"metallic"
] | null |
mp-1183522
|
[
"Ca",
"Tb"
] |
[
20,
20,
20,
20,
20,
20,
65,
65
] | 8
| 2
|
[
[
0.3406220078468323,
0.17031100392341614,
0.75
],
[
0.8296890258789062,
0.17031100392341614,
0.75
],
[
0.8296890258789062,
0.6593779921531677,
0.75
],
[
0.6593779921531677,
0.8296890258789062,
0.25
],
[
0.17031100392341614,
0.8296890258789062,
0.25
],
[
0.17031100392341614,
0.3406220078468323,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.577960014343262,
"b": 7.577960014343262,
"c": 6.251865863800049,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ca3Tb
|
hard_negative
| false
| null | 0
| 0.126465
| 0.126465
| true
|
[
"metallic"
] | null |
mp-1183523
|
[
"Ca",
"Dy"
] |
[
20,
20,
20,
20,
20,
20,
66,
66
] | 8
| 2
|
[
[
0.340939998626709,
0.1704699993133545,
0.75
],
[
0.8295300006866455,
0.1704699993133545,
0.75
],
[
0.8295300006866455,
0.659060001373291,
0.75
],
[
0.659060001373291,
0.8295300006866455,
0.25
],
[
0.1704699993133545,
0.8295300006866455,
0.25
],
[
0.1704699993133545,
0.340939998626709,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.544138431549072,
"b": 7.544138431549072,
"c": 6.2369279861450195,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ca3Dy
|
hard_negative
| false
| null | 0
| 0.131461
| 0.131461
| true
|
[
"metallic"
] | null |
mp-1183525
|
[
"Ba",
"Ce"
] |
[
56,
56,
58,
58,
58,
58,
58,
58
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.2670300006866455,
0.13351500034332275,
0.75
],
[
0.8664849996566772,
0.13351500034332275,
0.75
],
[
0.8664849996566772,
0.7329699993133545,
0.75
],
[
0.7329699993133545,
0.8664849996566772,
0.25
],
[
0.13351500034332275,
0.8664849996566772,
0.25
],
[
0.13351500034332275,
0.2670300006866455,
0.25
]
] |
{
"a": 7.2193074226379395,
"b": 7.2193074226379395,
"c": 5.927465915679932,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaCe3
|
hard_negative
| false
| null | 0
| 0.367618
| 0.367618
| true
|
[
"metallic"
] | null |
mp-1183526
|
[
"Be",
"Pb"
] |
[
4,
4,
82,
82,
82,
82,
82,
82
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.17118650674819946,
0.3423730134963989,
0.25
],
[
0.6576269865036011,
0.8288134932518005,
0.25
],
[
0.17118650674819946,
0.8288134932518005,
0.25
],
[
0.8288134932518005,
0.6576269865036011,
0.75
],
[
0.3423730134963989,
0.17118650674819946,
0.75
],
[
0.8288134932518005,
0.17118650674819946,
0.75
]
] |
{
"a": 6.493709087371826,
"b": 6.493709087371826,
"c": 5.843924045562744,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BePb3
|
hard_negative
| false
| null | 0
| 0.560358
| 0.560358
| true
|
[
"metallic"
] | null |
mp-1183563
|
[
"Ba",
"Ce"
] |
[
56,
56,
56,
56,
56,
56,
58,
58
] | 8
| 2
|
[
[
0.3431830108165741,
0.17159150540828705,
0.75
],
[
0.8284084796905518,
0.17159150540828705,
0.75
],
[
0.8284084796905518,
0.6568170189857483,
0.75
],
[
0.6568170189857483,
0.8284084796905518,
0.25
],
[
0.17159150540828705,
0.8284084796905518,
0.25
],
[
0.17159150540828705,
0.3431830108165741,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.687631607055664,
"b": 8.687631607055664,
"c": 6.938015937805176,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3Ce
|
hard_negative
| false
| null | 0
| 0.303132
| 0.303132
| true
|
[
"metallic"
] | null |
mp-1183589
|
[
"F",
"Ca"
] |
[
20,
20,
9,
9,
9,
9,
9,
9
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3526799976825714,
0.1763399988412857,
0.75
],
[
0.8236600160598755,
0.1763399988412857,
0.75
],
[
0.8236600160598755,
0.6473199725151062,
0.75
],
[
0.6473199725151062,
0.8236600160598755,
0.25
],
[
0.1763399988412857,
0.8236600160598755,
0.25
],
[
0.1763399988412857,
0.3526799976825714,
0.25
]
] |
{
"a": 4.942165374755859,
"b": 4.942165374755859,
"c": 4.507303237915039,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaF3
|
hard_negative
| false
| null | 0
| 0.148061
| -3.01863
| true
|
[
"halide",
"metallic"
] | null |
mp-1183599
|
[
"Ca",
"Os"
] |
[
20,
20,
76,
76,
76,
76,
76,
76
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.31428098678588867,
0.15714049339294434,
0.75
],
[
0.8428595066070557,
0.15714049339294434,
0.75
],
[
0.8428595066070557,
0.6857190132141113,
0.75
],
[
0.6857190132141113,
0.8428595066070557,
0.25
],
[
0.15714049339294434,
0.8428595066070557,
0.25
],
[
0.15714049339294434,
0.31428098678588867,
0.25
]
] |
{
"a": 5.782278060913086,
"b": 5.782278060913086,
"c": 4.603400230407715,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaOs3
|
hard_negative
| false
| null | 0
| 0.853667
| 0.853667
| true
|
[
"metallic"
] | null |
mp-1183600
|
[
"Ca",
"Pr"
] |
[
20,
20,
59,
59,
59,
59,
59,
59
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32978200912475586,
0.16489100456237793,
0.75
],
[
0.8351089954376221,
0.16489100456237793,
0.75
],
[
0.8351089954376221,
0.6702179908752441,
0.75
],
[
0.6702179908752441,
0.8351089954376221,
0.25
],
[
0.16489100456237793,
0.8351089954376221,
0.25
],
[
0.16489100456237793,
0.32978200912475586,
0.25
]
] |
{
"a": 7.541257858276367,
"b": 7.541257858276367,
"c": 6.0689239501953125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaPr3
|
hard_negative
| false
| null | 0
| 0.081655
| 0.081655
| true
|
[
"metallic"
] | null |
mp-1183604
|
[
"Ca",
"Eu"
] |
[
20,
20,
63,
63,
63,
63,
63,
63
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3320259749889374,
0.1660129874944687,
0.75
],
[
0.8339869976043701,
0.1660129874944687,
0.75
],
[
0.8339869976043701,
0.6679739952087402,
0.75
],
[
0.6679739952087402,
0.8339869976043701,
0.25
],
[
0.1660129874944687,
0.8339869976043701,
0.25
],
[
0.1660129874944687,
0.3320259749889374,
0.25
]
] |
{
"a": 7.998318672180176,
"b": 7.998318672180176,
"c": 6.377686977386475,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaEu3
|
hard_negative
| false
| null | 0
| 0.024414
| 0.024414
| true
|
[
"metallic"
] | null |
mp-1183605
|
[
"Ca",
"Pm"
] |
[
20,
20,
61,
61,
61,
61,
61,
61
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32882899045944214,
0.16441449522972107,
0.75
],
[
0.8355854749679565,
0.16441449522972107,
0.75
],
[
0.8355854749679565,
0.6711710095405579,
0.75
],
[
0.6711710095405579,
0.8355854749679565,
0.25
],
[
0.16441449522972107,
0.8355854749679565,
0.25
],
[
0.16441449522972107,
0.32882899045944214,
0.25
]
] |
{
"a": 7.444300174713135,
"b": 7.444300174713135,
"c": 5.97301721572876,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaPm3
|
hard_negative
| false
| null | 0
| 0.097398
| 0.097398
| true
|
[
"metallic"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.