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-862858
|
[
"Pt",
"Pa"
] |
[
91,
91,
78,
78,
78,
78,
78,
78
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8347285985946655,
0.16527137160301208,
0.75
],
[
0.33054274320602417,
0.16527137160301208,
0.75
],
[
0.8347285985946655,
0.6694572567939758,
0.75
],
[
0.16527137160301208,
0.8347285985946655,
0.25
],
[
0.6694572567939758,
0.8347285985946655,
0.25
],
[
0.16527137160301208,
0.33054274320602417,
0.25
]
] |
{
"a": 5.725805282592773,
"b": 5.725805282592773,
"c": 5.072625160217285,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PaPt3
|
hard_negative
| false
| null | 0
| 0
| -1.111355
| true
|
[
"metallic"
] | null |
mp-862865
|
[
"Zn",
"Pa"
] |
[
91,
91,
30,
30,
30,
30,
30,
30
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14499852061271667,
0.8550015091896057,
0.25
],
[
0.8550015091896057,
0.7100029587745667,
0.75
],
[
0.28999704122543335,
0.14499852061271667,
0.75
],
[
0.8550015091896057,
0.14499852061271667,
0.75
],
[
0.14499852061271667,
0.28999704122543335,
0.25
],
[
0.7100029587745667,
0.8550015091896057,
0.25
]
] |
{
"a": 6.31967830657959,
"b": 6.31967830657959,
"c": 4.253629207611084,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PaZn3
|
hard_negative
| false
| null | 0
| 0.074006
| -0.05318
| true
|
[
"metallic"
] | null |
mp-862866
|
[
"Te",
"Pa"
] |
[
91,
91,
52,
52,
52,
52,
52,
52
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.82416170835495,
0.17583826184272766,
0.75
],
[
0.3516765236854553,
0.17583826184272766,
0.75
],
[
0.82416170835495,
0.6483234763145447,
0.75
],
[
0.17583826184272766,
0.82416170835495,
0.25
],
[
0.6483234763145447,
0.82416170835495,
0.25
],
[
0.17583826184272766,
0.3516765236854553,
0.25
]
] |
{
"a": 6.692597389221191,
"b": 6.692597389221191,
"c": 5.82769775390625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PaTe3
|
hard_negative
| false
| null | 0
| 0.081342
| -0.47797
| true
|
[
"metallic"
] | null |
mp-862867
|
[
"Se",
"Pa"
] |
[
91,
91,
34,
34,
34,
34,
34,
34
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.82310950756073,
0.1768905073404312,
0.75
],
[
0.3537810146808624,
0.1768905073404312,
0.75
],
[
0.82310950756073,
0.64621901512146,
0.75
],
[
0.1768905073404312,
0.82310950756073,
0.25
],
[
0.64621901512146,
0.82310950756073,
0.25
],
[
0.1768905073404312,
0.3537810146808624,
0.25
]
] |
{
"a": 6.181583404541016,
"b": 6.181583404541016,
"c": 5.200379371643066,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PaSe3
|
hard_negative
| false
| null | 0
| 0.284186
| -0.950425
| true
|
[
"metallic"
] | null |
mp-862980
|
[
"Al",
"Pm"
] |
[
61,
61,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14066605269908905,
0.2813321053981781,
0.25
],
[
0.7186679244041443,
0.8593339323997498,
0.25
],
[
0.14066605269908905,
0.8593339323997498,
0.25
],
[
0.8593339323997498,
0.7186679244041443,
0.75
],
[
0.2813321053981781,
0.14066605269908905,
0.75
],
[
0.8593339323997498,
0.14066605269908905,
0.75
]
] |
{
"a": 6.450852870941162,
"b": 6.450852870941162,
"c": 4.59138822555542,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmAl3
|
hard_negative
| false
| null | 0
| 0
| -0.499184
| true
|
[
"metallic"
] | null |
mp-862983
|
[
"Cl",
"In"
] |
[
49,
49,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.7818374633789062,
0.21816250681877136,
0.75
],
[
0.4363250136375427,
0.21816250681877136,
0.75
],
[
0.7818374633789062,
0.5636749863624573,
0.75
],
[
0.21816250681877136,
0.7818374633789062,
0.25
],
[
0.5636749863624573,
0.7818374633789062,
0.25
],
[
0.21816250681877136,
0.4363250136375427,
0.25
]
] |
{
"a": 9.58868408203125,
"b": 9.58868408203125,
"c": 3.4114468097686768,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
InCl3
|
general_inorganic
| false
| null | 3.0122
| 0
| -1.14854
| false
|
[
"halide"
] | null |
mp-862984
|
[
"B",
"Pm"
] |
[
61,
61,
5,
5,
5,
5,
5,
5
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8932408690452576,
0.10675910860300064,
0.75
],
[
0.21351821720600128,
0.10675910860300064,
0.75
],
[
0.8932408690452576,
0.7864817976951599,
0.75
],
[
0.10675910860300064,
0.8932408690452576,
0.25
],
[
0.7864817976951599,
0.8932408690452576,
0.25
],
[
0.10675910860300064,
0.21351821720600128,
0.25
]
] |
{
"a": 5.577748775482178,
"b": 5.577748775482178,
"c": 3.4618330001831055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmB3
|
hard_negative
| false
| null | 0
| 0
| -0.132262
| true
|
[
"metallic"
] | null |
mp-862985
|
[
"Pm",
"Au"
] |
[
61,
61,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8446398377418518,
0.1553601771593094,
0.75
],
[
0.3107203543186188,
0.1553601771593094,
0.75
],
[
0.8446398377418518,
0.6892796158790588,
0.75
],
[
0.1553601771593094,
0.8446398377418518,
0.25
],
[
0.6892796158790588,
0.8446398377418518,
0.25
],
[
0.1553601771593094,
0.3107203543186188,
0.25
]
] |
{
"a": 6.448750972747803,
"b": 6.448750972747803,
"c": 4.723231315612793,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmAu3
|
hard_negative
| false
| null | 0
| 0
| -0.735315
| true
|
[
"metallic"
] | null |
mp-862986
|
[
"Br",
"Pm"
] |
[
61,
61,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.7908263802528381,
0.20917361974716187,
0.75
],
[
0.41834723949432373,
0.20917361974716187,
0.75
],
[
0.7908263802528381,
0.5816527605056763,
0.75
],
[
0.20917361974716187,
0.7908263802528381,
0.25
],
[
0.5816527605056763,
0.7908263802528381,
0.25
],
[
0.20917361974716187,
0.41834723949432373,
0.25
]
] |
{
"a": 10.000186920166016,
"b": 10.000186920166016,
"c": 3.871264934539795,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmBr3
|
general_inorganic
| false
| null | 2.8814
| 0
| -2.262261
| false
|
[
"halide"
] | null |
mp-863026
|
[
"Cl",
"Sm"
] |
[
62,
62,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2099532186985016,
0.4199064373970032,
0.25
],
[
0.5800935626029968,
0.790046751499176,
0.25
],
[
0.2099532186985016,
0.790046751499176,
0.25
],
[
0.790046751499176,
0.5800935626029968,
0.75
],
[
0.4199064373970032,
0.2099532186985016,
0.75
],
[
0.790046751499176,
0.2099532186985016,
0.75
]
] |
{
"a": 9.334872245788574,
"b": 9.334872245788574,
"c": 3.7086970806121826,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SmCl3
|
general_inorganic
| false
| null | 3.4912
| 0
| -2.428302
| false
|
[
"halide"
] | null |
mp-863029
|
[
"Cl",
"Er"
] |
[
68,
68,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21674630045890808,
0.43349260091781616,
0.25
],
[
0.5665073990821838,
0.7832537293434143,
0.25
],
[
0.21674630045890808,
0.7832537293434143,
0.25
],
[
0.7832537293434143,
0.5665073990821838,
0.75
],
[
0.43349260091781616,
0.21674630045890808,
0.75
],
[
0.7832537293434143,
0.21674630045890808,
0.75
]
] |
{
"a": 9.63010311126709,
"b": 9.63010311126709,
"c": 3.532635450363159,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErCl3
|
general_inorganic
| false
| null | 3.7739
| 0
| -2.431908
| false
|
[
"halide"
] | null |
mp-863035
|
[
"Sb",
"Pu"
] |
[
94,
94,
51,
51,
51,
51,
51,
51
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.349722683429718,
0.174861341714859,
0.75
],
[
0.8251386880874634,
0.174861341714859,
0.75
],
[
0.8251386880874634,
0.650277316570282,
0.75
],
[
0.650277316570282,
0.8251386880874634,
0.25
],
[
0.174861341714859,
0.8251386880874634,
0.25
],
[
0.174861341714859,
0.349722683429718,
0.25
]
] |
{
"a": 6.458606719970703,
"b": 6.458606719970703,
"c": 5.9931254386901855,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PuSb3
|
hard_negative
| false
| null | 0
| 0
| -0.36806
| true
|
[
"metallic"
] | null |
mp-863264
|
[
"I",
"Tb"
] |
[
65,
65,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2144766002893448,
0.4289532005786896,
0.25
],
[
0.5710468292236328,
0.7855234146118164,
0.25
],
[
0.2144766002893448,
0.7855234146118164,
0.25
],
[
0.7855234146118164,
0.5710468292236328,
0.75
],
[
0.4289532005786896,
0.2144766002893448,
0.75
],
[
0.7855234146118164,
0.2144766002893448,
0.75
]
] |
{
"a": 11.230114936828613,
"b": 11.230114936828613,
"c": 4.008551120758057,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TbI3
|
general_inorganic
| false
| null | 2.0929
| 0
| -1.661329
| false
|
[
"halide"
] | null |
mp-863648
|
[
"Ca",
"Hg"
] |
[
20,
20,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1624423712491989,
0.3248847424983978,
0.25
],
[
0.6751152873039246,
0.8375576138496399,
0.25
],
[
0.1624423712491989,
0.8375576138496399,
0.25
],
[
0.8375576138496399,
0.6751152873039246,
0.75
],
[
0.3248847424983978,
0.1624423712491989,
0.75
],
[
0.8375576138496399,
0.1624423712491989,
0.75
]
] |
{
"a": 6.708505630493164,
"b": 6.708505630493164,
"c": 5.083026885986328,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaHg3
|
hard_negative
| false
| null | 0
| 0
| -0.4227
| true
|
[
"metallic"
] | null |
mp-863658
|
[
"Cl",
"Pm"
] |
[
61,
61,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.7909985780715942,
0.20900140702724457,
0.75
],
[
0.41800281405448914,
0.20900140702724457,
0.75
],
[
0.7909985780715942,
0.5819972157478333,
0.75
],
[
0.20900140702724457,
0.7909985780715942,
0.25
],
[
0.5819972157478333,
0.7909985780715942,
0.25
],
[
0.20900140702724457,
0.41800281405448914,
0.25
]
] |
{
"a": 9.28576946258545,
"b": 9.28576946258545,
"c": 3.7432405948638916,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmCl3
|
general_inorganic
| false
| null | 3.5137
| 0
| -2.433152
| false
|
[
"halide"
] | null |
mp-863677
|
[
"Cu",
"Pm"
] |
[
61,
61,
29,
29,
29,
29,
29,
29
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.8669837117195129,
0.13301627337932587,
0.75
],
[
0.26603254675865173,
0.13301627337932587,
0.75
],
[
0.8669837117195129,
0.7339674234390259,
0.75
],
[
0.13301627337932587,
0.8669837117195129,
0.25
],
[
0.7339674234390259,
0.8669837117195129,
0.25
],
[
0.13301627337932587,
0.26603254675865173,
0.25
]
] |
{
"a": 6.156323432922363,
"b": 6.156323432922363,
"c": 4.259158611297607,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmCu3
|
hard_negative
| false
| null | 0
| 0
| -0.117398
| true
|
[
"metallic"
] | null |
mp-863682
|
[
"Ga",
"Pm"
] |
[
61,
61,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14136402308940887,
0.28272804617881775,
0.25
],
[
0.7172719836235046,
0.8586359620094299,
0.25
],
[
0.14136402308940887,
0.8586359620094299,
0.25
],
[
0.8586359620094299,
0.7172719836235046,
0.75
],
[
0.28272804617881775,
0.14136402308940887,
0.75
],
[
0.8586359620094299,
0.14136402308940887,
0.75
]
] |
{
"a": 6.41414737701416,
"b": 6.41414737701416,
"c": 4.512105464935303,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmGa3
|
hard_negative
| false
| null | 0
| 0
| -0.639688
| true
|
[
"metallic"
] | null |
mp-863695
|
[
"I",
"Pm"
] |
[
61,
61,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2106187492609024,
0.4212374985218048,
0.25
],
[
0.5787624716758728,
0.7893812656402588,
0.25
],
[
0.2106187492609024,
0.7893812656402588,
0.25
],
[
0.7893812656402588,
0.5787624716758728,
0.75
],
[
0.4212374985218048,
0.2106187492609024,
0.75
],
[
0.7893812656402588,
0.2106187492609024,
0.75
]
] |
{
"a": 11.068902969360352,
"b": 11.068902969360352,
"c": 4.095765113830566,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmI3
|
general_inorganic
| false
| null | 2.0525
| 0
| -1.688432
| false
|
[
"halide"
] | null |
mp-863718
|
[
"Ni",
"Pm"
] |
[
61,
61,
28,
28,
28,
28,
28,
28
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.13850872218608856,
0.2770174443721771,
0.25
],
[
0.7229825258255005,
0.8614912629127502,
0.25
],
[
0.13850872218608856,
0.8614912629127502,
0.25
],
[
0.8614912629127502,
0.7229825258255005,
0.75
],
[
0.2770174443721771,
0.13850872218608856,
0.75
],
[
0.8614912629127502,
0.13850872218608856,
0.75
]
] |
{
"a": 5.793264865875244,
"b": 5.793264865875244,
"c": 4.1935648918151855,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmNi3
|
hard_negative
| false
| null | 0
| 0
| -0.142694
| true
|
[
"metallic"
] | null |
mp-863746
|
[
"Br",
"Tb"
] |
[
65,
65,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21123528480529785,
0.4224705696105957,
0.25
],
[
0.5775294303894043,
0.7887647151947021,
0.25
],
[
0.21123528480529785,
0.7887647151947021,
0.25
],
[
0.7887647151947021,
0.5775294303894043,
0.75
],
[
0.4224705696105957,
0.21123528480529785,
0.75
],
[
0.7887647151947021,
0.21123528480529785,
0.75
]
] |
{
"a": 9.982318878173828,
"b": 9.982318878173828,
"c": 3.759467363357544,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TbBr3
|
general_inorganic
| false
| null | 2.8564
| 0
| -2.253171
| false
|
[
"halide"
] | null |
mp-8644
|
[
"F",
"Ba"
] |
[
56,
56,
9,
9,
9,
9
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 4.455390453338623,
"b": 4.455390453338623,
"c": 6.216670036315918,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaF2
|
general_inorganic
| false
| null | 5.9306
| 0.136285
| -4.026116
| false
|
[
"halide"
] | null |
mp-864617
|
[
"I",
"Nd"
] |
[
60,
60,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.20945429801940918,
0.41890859603881836,
0.25
],
[
0.7905457019805908,
0.20945429801940918,
0.75
],
[
0.41890859603881836,
0.20945429801940918,
0.75
],
[
0.7905457019805908,
0.5810914039611816,
0.75
],
[
0.20945429801940918,
0.7905457019805908,
0.25
],
[
0.5810914039611816,
0.7905457019805908,
0.25
]
] |
{
"a": 11.048757553100586,
"b": 11.048757553100586,
"c": 4.133538722991943,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NdI3
|
general_inorganic
| false
| null | 2.0128
| 0
| -1.690401
| false
|
[
"halide"
] | null |
mp-864621
|
[
"Ga",
"Nd"
] |
[
60,
60,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8598163723945618,
0.14018362760543823,
0.75
],
[
0.28036725521087646,
0.14018362760543823,
0.75
],
[
0.8598163723945618,
0.7196327447891235,
0.75
],
[
0.14018362760543823,
0.8598163723945618,
0.25
],
[
0.7196327447891235,
0.8598163723945618,
0.25
],
[
0.14018362760543823,
0.28036725521087646,
0.25
]
] |
{
"a": 6.4665985107421875,
"b": 6.4665985107421875,
"c": 4.518535137176514,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NdGa3
|
hard_negative
| false
| null | 0
| 0
| -0.639409
| true
|
[
"metallic"
] | null |
mp-864657
|
[
"I",
"Ho"
] |
[
67,
67,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21205666661262512,
0.42411333322525024,
0.25
],
[
0.5758866667747498,
0.7879433035850525,
0.25
],
[
0.21205666661262512,
0.7879433035850525,
0.25
],
[
0.7879433035850525,
0.5758866667747498,
0.75
],
[
0.42411333322525024,
0.21205666661262512,
0.75
],
[
0.7879433035850525,
0.21205666661262512,
0.75
]
] |
{
"a": 10.945871353149414,
"b": 10.945871353149414,
"c": 3.9777872562408447,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HoI3
|
general_inorganic
| false
| null | 2.2181
| 0
| -1.641307
| false
|
[
"halide"
] | null |
mp-864662
|
[
"Cl",
"Ho"
] |
[
67,
67,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21795600652694702,
0.43591201305389404,
0.25
],
[
0.564087986946106,
0.782043993473053,
0.25
],
[
0.21795600652694702,
0.782043993473053,
0.25
],
[
0.782043993473053,
0.564087986946106,
0.75
],
[
0.43591201305389404,
0.21795600652694702,
0.75
],
[
0.782043993473053,
0.21795600652694702,
0.75
]
] |
{
"a": 9.766796112060547,
"b": 9.766796112060547,
"c": 3.5565104484558105,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HoCl3
|
general_inorganic
| false
| null | 3.7011
| 0
| -2.436702
| false
|
[
"halide"
] | null |
mp-864699
|
[
"Rh",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.04204098880290985
],
[
0.3333333432674408,
0.6666666865348816,
0.542041003704071
],
[
0.3333333432674408,
0.6666666865348816,
0.957958996295929
],
[
0.6666666865348816,
0.3333333432674408,
0.45795899629592896
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3332613408565521,
0.16663067042827606,
0.6279860734939575
],
[
0.6667386293411255,
0.8333693146705627,
0.12798607349395752
],
[
0.8333693146705627,
0.16663067042827606,
0.6279860734939575
],
[
0.8333693146705627,
0.6667386293411255,
0.6279860734939575
],
[
0.16663067042827606,
0.3332613408565521,
0.12798607349395752
],
[
0.16663067042827606,
0.8333693146705627,
0.12798607349395752
],
[
0.6667386293411255,
0.8333693146705627,
0.3720139265060425
],
[
0.16663067042827606,
0.3332613408565521,
0.3720139265060425
],
[
0.16663067042827606,
0.8333693146705627,
0.3720139265060425
],
[
0.8333693146705627,
0.16663067042827606,
0.8720139265060425
],
[
0.8333693146705627,
0.6667386293411255,
0.8720139265060425
],
[
0.3332613408565521,
0.16663067042827606,
0.8720139265060425
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.294030666351318,
"b": 5.294030666351318,
"c": 17.566423416137695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NdRh3
|
hard_negative
| false
| null | 0
| 0
| -0.503514
| true
|
[
"metallic"
] | null |
mp-864733
|
[
"Mo",
"I"
] |
[
42,
42,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21938957273960114,
0.43877914547920227,
0.25
],
[
0.21938957273960114,
0.7806104421615601,
0.25
],
[
0.5612208247184753,
0.7806104421615601,
0.25
],
[
0.7806104421615601,
0.5612208247184753,
0.75
],
[
0.7806104421615601,
0.21938957273960114,
0.75
],
[
0.43877914547920227,
0.21938957273960114,
0.75
]
] |
{
"a": 10.794336318969727,
"b": 10.794336318969727,
"c": 3.781097888946533,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MoI3
|
hard_negative
| false
| null | 0
| 0.223631
| -0.258708
| true
|
[
"halide",
"metallic"
] | null |
mp-864735
|
[
"Mn",
"Ir"
] |
[
25,
25,
25,
25,
25,
25,
77,
77
] | 8
| 2
|
[
[
0.17068538069725037,
0.34137076139450073,
0.25
],
[
0.6586292386054993,
0.829314649105072,
0.25
],
[
0.17068538069725037,
0.829314649105072,
0.25
],
[
0.829314649105072,
0.6586292386054993,
0.75
],
[
0.34137076139450073,
0.17068538069725037,
0.75
],
[
0.829314649105072,
0.17068538069725037,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.489367485046387,
"b": 5.489367485046387,
"c": 4.261262893676758,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mn3Ir
|
hard_negative
| false
| null | 0
| 0
| -0.150072
| true
|
[
"metallic"
] | null |
mp-864754
|
[
"Na",
"In"
] |
[
11,
11,
49,
49,
49,
49,
49,
49
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16355736553668976,
0.3271147310733795,
0.25
],
[
0.16355736553668976,
0.8364426493644714,
0.25
],
[
0.6728852987289429,
0.8364426493644714,
0.25
],
[
0.8364426493644714,
0.6728852987289429,
0.75
],
[
0.8364426493644714,
0.16355736553668976,
0.75
],
[
0.3271147310733795,
0.16355736553668976,
0.75
]
] |
{
"a": 6.573458194732666,
"b": 6.573458194732666,
"c": 5.447599411010742,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NaIn3
|
hard_negative
| false
| null | 0
| 0.007775
| -0.147981
| true
|
[
"metallic"
] | null |
mp-864809
|
[
"Zn",
"Ac"
] |
[
89,
89,
30,
30,
30,
30,
30,
30
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.12618137896060944,
0.25236275792121887,
0.25
],
[
0.7476372122764587,
0.8738186359405518,
0.25
],
[
0.12618137896060944,
0.8738186359405518,
0.25
],
[
0.8738186359405518,
0.7476372122764587,
0.75
],
[
0.25236275792121887,
0.12618137896060944,
0.75
],
[
0.8738186359405518,
0.12618137896060944,
0.75
]
] |
{
"a": 7.0594916343688965,
"b": 7.0594916343688965,
"c": 4.261389255523682,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcZn3
|
hard_negative
| false
| null | 0
| 0.027823
| -0.270352
| true
|
[
"metallic"
] | null |
mp-864889
|
[
"Zn",
"Zr"
] |
[
40,
40,
30,
30,
30,
30,
30,
30
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15662696957588196,
0.3132539391517639,
0.25
],
[
0.6867460608482361,
0.8433730006217957,
0.25
],
[
0.15662696957588196,
0.8433730006217957,
0.25
],
[
0.8433730006217957,
0.6867460608482361,
0.75
],
[
0.3132539391517639,
0.15662696957588196,
0.75
],
[
0.8433730006217957,
0.15662696957588196,
0.75
]
] |
{
"a": 5.847413063049316,
"b": 5.847413063049316,
"c": 4.3306989669799805,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrZn3
|
hard_negative
| false
| null | 0
| 0
| -0.316338
| true
|
[
"metallic"
] | null |
mp-864894
|
[
"Be",
"Rh"
] |
[
4,
4,
4,
4,
4,
4,
45,
45
] | 8
| 2
|
[
[
0.16016235947608948,
0.32032471895217896,
0.25
],
[
0.679675281047821,
0.8398376107215881,
0.25
],
[
0.16016235947608948,
0.8398376107215881,
0.25
],
[
0.8398376107215881,
0.679675281047821,
0.75
],
[
0.32032471895217896,
0.16016235947608948,
0.75
],
[
0.8398376107215881,
0.16016235947608948,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 4.8088812828063965,
"b": 4.8088812828063965,
"c": 3.74336576461792,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Be3Rh
|
hard_negative
| false
| null | 0
| 0
| -0.442138
| true
|
[
"metallic"
] | null |
mp-864899
|
[
"P",
"Np"
] |
[
93,
93,
15,
15,
15,
15,
15,
15
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8065058588981628,
0.19349412620067596,
0.75
],
[
0.19349412620067596,
0.38698825240135193,
0.25
],
[
0.6130117177963257,
0.8065058588981628,
0.25
],
[
0.19349412620067596,
0.8065058588981628,
0.25
],
[
0.8065058588981628,
0.6130117177963257,
0.75
],
[
0.38698825240135193,
0.19349412620067596,
0.75
]
] |
{
"a": 5.525784492492676,
"b": 5.525784492492676,
"c": 5.468315124511719,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NpP3
|
hard_negative
| false
| null | 0
| 0.199978
| -0.529517
| true
|
[
"metallic"
] | null |
mp-864901
|
[
"La",
"Au"
] |
[
57,
57,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.15085868537425995,
0.8491412997245789,
0.25
],
[
0.6982825994491577,
0.8491412997245789,
0.25
],
[
0.15085868537425995,
0.3017173707485199,
0.25
],
[
0.8491412997245789,
0.6982825994491577,
0.75
],
[
0.3017173707485199,
0.15085868537425995,
0.75
],
[
0.8491412997245789,
0.15085868537425995,
0.75
]
] |
{
"a": 6.680870532989502,
"b": 6.680870532989502,
"c": 4.6999897956848145,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaAu3
|
hard_negative
| false
| null | 0
| 0.021509
| -0.683693
| true
|
[
"metallic"
] | null |
mp-864915
|
[
"Br",
"Hf"
] |
[
72,
72,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.4292614758014679,
0.21463073790073395,
0.75
],
[
0.7853692770004272,
0.21463073790073395,
0.75
],
[
0.7853692770004272,
0.5707384943962097,
0.75
],
[
0.5707384943962097,
0.7853692770004272,
0.25
],
[
0.21463073790073395,
0.7853692770004272,
0.25
],
[
0.21463073790073395,
0.4292614758014679,
0.25
]
] |
{
"a": 9.987046241760254,
"b": 9.987046241760254,
"c": 3.388098955154419,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfBr3
|
hard_negative
| false
| null | 0
| 0.062032
| -1.639735
| true
|
[
"halide",
"metallic"
] | null |
mp-864931
|
[
"Mg",
"Co"
] |
[
12,
12,
12,
12,
27,
27,
27,
27,
27,
27,
27,
27
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.06156864017248154
],
[
0.3333333432674408,
0.6666666865348816,
0.43843135237693787
],
[
0.6666666865348816,
0.3333333432674408,
0.5615686178207397
],
[
0.6666666865348816,
0.3333333432674408,
0.9384313821792603
],
[
0,
0,
0
],
[
0.33941352367401123,
0.16970676183700562,
0.25
],
[
0.8302932381629944,
0.16970676183700562,
0.25
],
[
0.8302932381629944,
0.6605864763259888,
0.25
],
[
0,
0,
0.5
],
[
0.16970676183700562,
0.33941352367401123,
0.75
],
[
0.16970676183700562,
0.8302932381629944,
0.75
],
[
0.6605864763259888,
0.8302932381629944,
0.75
]
] |
{
"a": 4.807174205780029,
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"c": 7.860347747802734,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgCo2
|
hard_negative
| false
| null | 0
| 0.018079
| 0.018079
| true
|
[
"metallic"
] | null |
mp-864934
|
[
"Mg",
"Ag"
] |
[
12,
12,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.16631217300891876,
0.3326243460178375,
0.25
],
[
0.6673756837844849,
0.8336878418922424,
0.25
],
[
0.16631217300891876,
0.8336878418922424,
0.25
],
[
0.8336878418922424,
0.16631217300891876,
0.75
],
[
0.3326243460178375,
0.16631217300891876,
0.75
],
[
0.8336878418922424,
0.6673756837844849,
0.75
]
] |
{
"a": 5.797158241271973,
"b": 5.797158241271973,
"c": 4.799131393432617,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgAg3
|
hard_negative
| false
| null | 0
| 0
| -0.146503
| true
|
[
"metallic"
] | null |
mp-864935
|
[
"Mg",
"Au"
] |
[
12,
12,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.16788357496261597,
0.33576714992523193,
0.25
],
[
0.6642328500747681,
0.832116425037384,
0.25
],
[
0.16788357496261597,
0.832116425037384,
0.25
],
[
0.832116425037384,
0.16788357496261597,
0.75
],
[
0.33576714992523193,
0.16788357496261597,
0.75
],
[
0.832116425037384,
0.6642328500747681,
0.75
]
] |
{
"a": 5.7887468338012695,
"b": 5.7887468338012695,
"c": 4.775691509246826,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgAu3
|
hard_negative
| false
| null | 0
| 0.007864
| -0.392452
| true
|
[
"metallic"
] | null |
mp-864937
|
[
"Mg",
"Sc"
] |
[
12,
12,
12,
12,
12,
12,
21,
21
] | 8
| 2
|
[
[
0.16661426424980164,
0.33322852849960327,
0.25
],
[
0.16661426424980164,
0.833385705947876,
0.25
],
[
0.6667714715003967,
0.833385705947876,
0.25
],
[
0.33322852849960327,
0.16661426424980164,
0.75
],
[
0.833385705947876,
0.16661426424980164,
0.75
],
[
0.833385705947876,
0.6667714715003967,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.406378746032715,
"b": 6.406378746032715,
"c": 5.091643810272217,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Sc
|
hard_negative
| false
| null | 0
| 0.002014
| -0.014488
| true
|
[
"metallic"
] | null |
mp-864938
|
[
"Mg",
"Tl"
] |
[
12,
12,
12,
12,
12,
12,
81,
81
] | 8
| 2
|
[
[
0.16591888666152954,
0.3318377733230591,
0.25
],
[
0.16591888666152954,
0.8340811133384705,
0.25
],
[
0.6681622266769409,
0.8340811133384705,
0.25
],
[
0.3318377733230591,
0.16591888666152954,
0.75
],
[
0.8340811133384705,
0.16591888666152954,
0.75
],
[
0.8340811133384705,
0.6681622266769409,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.313988208770752,
"b": 6.313988208770752,
"c": 5.170407295227051,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Tl
|
hard_negative
| false
| null | 0
| 0
| -0.013981
| true
|
[
"metallic"
] | null |
mp-864952
|
[
"Mg",
"Ag"
] |
[
12,
12,
12,
12,
12,
12,
47,
47
] | 8
| 2
|
[
[
0.1712471842765808,
0.3424943685531616,
0.25
],
[
0.1712471842765808,
0.8287528157234192,
0.25
],
[
0.6575056314468384,
0.8287528157234192,
0.25
],
[
0.3424943685531616,
0.1712471842765808,
0.75
],
[
0.8287528157234192,
0.1712471842765808,
0.75
],
[
0.8287528157234192,
0.6575056314468384,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.111736297607422,
"b": 6.111736297607422,
"c": 4.882956027984619,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Ag
|
hard_negative
| false
| null | 0
| 0.021672
| -0.093537
| true
|
[
"metallic"
] | null |
mp-864994
|
[
"Dy",
"Hg"
] |
[
66,
66,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16593852639198303,
0.33187705278396606,
0.25
],
[
0.6681229472160339,
0.8340615034103394,
0.25
],
[
0.16593852639198303,
0.8340615034103394,
0.25
],
[
0.8340615034103394,
0.6681229472160339,
0.75
],
[
0.33187705278396606,
0.16593852639198303,
0.75
],
[
0.8340615034103394,
0.16593852639198303,
0.75
]
] |
{
"a": 6.602869510650635,
"b": 6.602869510650635,
"c": 4.944290637969971,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
DyHg3
|
hard_negative
| false
| null | 0
| 0
| -0.406681
| true
|
[
"metallic"
] | null |
mp-864995
|
[
"Al",
"Dy"
] |
[
66,
66,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8539475798606873,
0.14605239033699036,
0.75
],
[
0.2921047806739807,
0.14605239033699036,
0.75
],
[
0.8539475798606873,
0.7078952193260193,
0.75
],
[
0.14605239033699036,
0.8539475798606873,
0.25
],
[
0.7078952193260193,
0.8539475798606873,
0.25
],
[
0.14605239033699036,
0.2921047806739807,
0.25
]
] |
{
"a": 6.243043899536133,
"b": 6.243043899536133,
"c": 4.587207794189453,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
DyAl3
|
hard_negative
| false
| null | 0
| 0
| -0.480561
| true
|
[
"metallic"
] | null |
mp-865005
|
[
"I",
"Dy"
] |
[
66,
66,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21245498955249786,
0.4249099791049957,
0.25
],
[
0.5750899910926819,
0.7875450253486633,
0.25
],
[
0.21245498955249786,
0.7875450253486633,
0.25
],
[
0.7875450253486633,
0.5750899910926819,
0.75
],
[
0.4249099791049957,
0.21245498955249786,
0.75
],
[
0.7875450253486633,
0.21245498955249786,
0.75
]
] |
{
"a": 11.02195930480957,
"b": 11.02195930480957,
"c": 3.993232488632202,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
DyI3
|
general_inorganic
| false
| null | 2.1725
| 0
| -1.651787
| false
|
[
"halide"
] | null |
mp-865022
|
[
"Mn",
"Ir"
] |
[
25,
25,
77,
77,
77,
77,
77,
77
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16817322373390198,
0.33634644746780396,
0.25
],
[
0.663653552532196,
0.8318268060684204,
0.25
],
[
0.16817322373390198,
0.8318268060684204,
0.25
],
[
0.8318268060684204,
0.663653552532196,
0.75
],
[
0.33634644746780396,
0.16817322373390198,
0.75
],
[
0.8318268060684204,
0.16817322373390198,
0.75
]
] |
{
"a": 5.470785617828369,
"b": 5.470785617828369,
"c": 4.32908296585083,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MnIr3
|
hard_negative
| false
| null | 0
| 0
| -0.164184
| true
|
[
"metallic"
] | null |
mp-865045
|
[
"Mn",
"Ru"
] |
[
25,
25,
44,
44,
44,
44,
44,
44
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8324859142303467,
0.16751407086849213,
0.75
],
[
0.33502814173698425,
0.16751407086849213,
0.75
],
[
0.8324859142303467,
0.6649718284606934,
0.75
],
[
0.16751407086849213,
0.8324859142303467,
0.25
],
[
0.6649718284606934,
0.8324859142303467,
0.25
],
[
0.16751407086849213,
0.33502814173698425,
0.25
]
] |
{
"a": 5.389055252075195,
"b": 5.389055252075195,
"c": 4.3051958084106445,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MnRu3
|
hard_negative
| false
| null | 0
| 0
| -0.062634
| true
|
[
"metallic"
] | null |
mp-865103
|
[
"Ga",
"Dy"
] |
[
66,
66,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1453770101070404,
0.2907540202140808,
0.25
],
[
0.7092459797859192,
0.8546229600906372,
0.25
],
[
0.1453770101070404,
0.8546229600906372,
0.25
],
[
0.8546229600906372,
0.7092459797859192,
0.75
],
[
0.2907540202140808,
0.1453770101070404,
0.75
],
[
0.8546229600906372,
0.1453770101070404,
0.75
]
] |
{
"a": 6.253391742706299,
"b": 6.253391742706299,
"c": 4.480518817901611,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
DyGa3
|
hard_negative
| false
| null | 0
| 0
| -0.591698
| true
|
[
"metallic"
] | null |
mp-865144
|
[
"Cd",
"Au"
] |
[
48,
48,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16628679633140564,
0.3325735926628113,
0.25
],
[
0.6674264073371887,
0.8337132334709167,
0.25
],
[
0.16628679633140564,
0.8337132334709167,
0.25
],
[
0.8337132334709167,
0.6674264073371887,
0.75
],
[
0.3325735926628113,
0.16628679633140564,
0.75
],
[
0.8337132334709167,
0.16628679633140564,
0.75
]
] |
{
"a": 5.842230319976807,
"b": 5.842230319976807,
"c": 4.892603397369385,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CdAu3
|
hard_negative
| false
| null | 0
| 0
| -0.153912
| true
|
[
"metallic"
] | null |
mp-865171
|
[
"Yb",
"Hg"
] |
[
70,
70,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33501163125038147,
0.16750581562519073,
0.75
],
[
0.8324941992759705,
0.16750581562519073,
0.75
],
[
0.8324941992759705,
0.6649883985519409,
0.75
],
[
0.6649883985519409,
0.8324941992759705,
0.25
],
[
0.16750581562519073,
0.8324941992759705,
0.25
],
[
0.16750581562519073,
0.33501163125038147,
0.25
]
] |
{
"a": 6.533046245574951,
"b": 6.533046245574951,
"c": 4.919675350189209,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YbHg3
|
hard_negative
| false
| null | 0
| 0
| -0.354483
| true
|
[
"metallic"
] | null |
mp-865180
|
[
"Au",
"Th"
] |
[
90,
90,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15386728942394257,
0.30773457884788513,
0.25
],
[
0.6922653913497925,
0.8461326956748962,
0.25
],
[
0.15386728942394257,
0.8461326956748962,
0.25
],
[
0.8461326956748962,
0.6922653913497925,
0.75
],
[
0.30773457884788513,
0.15386728942394257,
0.75
],
[
0.8461326956748962,
0.15386728942394257,
0.75
]
] |
{
"a": 6.560890197753906,
"b": 6.560890197753906,
"c": 4.698140621185303,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ThAu3
|
hard_negative
| false
| null | 0
| 0.018833
| -0.631646
| true
|
[
"metallic"
] | null |
mp-865193
|
[
"Co",
"Pt"
] |
[
27,
27,
27,
27,
27,
27,
78,
78
] | 8
| 2
|
[
[
0.15654751658439636,
0.3130950331687927,
0.25
],
[
0.6869049668312073,
0.843452513217926,
0.25
],
[
0.15654751658439636,
0.843452513217926,
0.25
],
[
0.843452513217926,
0.6869049668312073,
0.75
],
[
0.3130950331687927,
0.15654751658439636,
0.75
],
[
0.843452513217926,
0.15654751658439636,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.192733287811279,
"b": 5.192733287811279,
"c": 4.1136369705200195,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Co3Pt
|
hard_negative
| false
| null | 0
| 0
| -0.075737
| true
|
[
"metallic"
] | null |
mp-865212
|
[
"Fe",
"Re"
] |
[
26,
26,
26,
26,
26,
26,
75,
75
] | 8
| 2
|
[
[
0.3251500129699707,
0.16257500648498535,
0.75
],
[
0.8374249935150146,
0.16257500648498535,
0.75
],
[
0.8374249935150146,
0.6748499870300293,
0.75
],
[
0.6748499870300293,
0.8374249935150146,
0.25
],
[
0.16257500648498535,
0.8374249935150146,
0.25
],
[
0.16257500648498535,
0.3251500129699707,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.094475746154785,
"b": 5.094475746154785,
"c": 4.0596771240234375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Fe3Re
|
hard_negative
| false
| null | 0
| 0.000877
| -0.002923
| true
|
[
"metallic"
] | null |
mp-865259
|
[
"Ho",
"Hg"
] |
[
67,
67,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16644427180290222,
0.33288854360580444,
0.25
],
[
0.6671114563941956,
0.8335557579994202,
0.25
],
[
0.16644427180290222,
0.8335557579994202,
0.25
],
[
0.8335557579994202,
0.6671114563941956,
0.75
],
[
0.33288854360580444,
0.16644427180290222,
0.75
],
[
0.8335557579994202,
0.16644427180290222,
0.75
]
] |
{
"a": 6.584782123565674,
"b": 6.584782123565674,
"c": 4.937864303588867,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HoHg3
|
hard_negative
| false
| null | 0
| 0
| -0.391325
| true
|
[
"metallic"
] | null |
mp-865301
|
[
"Br",
"Tm"
] |
[
69,
69,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2128511369228363,
0.4257022738456726,
0.25
],
[
0.5742977261543274,
0.7871488928794861,
0.25
],
[
0.2128511369228363,
0.7871488928794861,
0.25
],
[
0.7871488928794861,
0.5742977261543274,
0.75
],
[
0.4257022738456726,
0.2128511369228363,
0.75
],
[
0.7871488928794861,
0.2128511369228363,
0.75
]
] |
{
"a": 9.976380348205566,
"b": 9.976380348205566,
"c": 3.671433687210083,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TmBr3
|
general_inorganic
| false
| null | 2.9866
| 0
| -2.229876
| false
|
[
"halide"
] | null |
mp-865327
|
[
"Tm",
"Hg"
] |
[
69,
69,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16703596711158752,
0.33407193422317505,
0.25
],
[
0.665928065776825,
0.8329640626907349,
0.25
],
[
0.16703596711158752,
0.8329640626907349,
0.25
],
[
0.8329640626907349,
0.665928065776825,
0.75
],
[
0.33407193422317505,
0.16703596711158752,
0.75
],
[
0.8329640626907349,
0.16703596711158752,
0.75
]
] |
{
"a": 6.547236919403076,
"b": 6.547236919403076,
"c": 4.923218727111816,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TmHg3
|
hard_negative
| false
| null | 0
| 0
| -0.363316
| true
|
[
"metallic"
] | null |
mp-865353
|
[
"I",
"Tm"
] |
[
69,
69,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21322962641716003,
0.42645925283432007,
0.25
],
[
0.5735407471656799,
0.7867704033851624,
0.25
],
[
0.21322962641716003,
0.7867704033851624,
0.25
],
[
0.7867704033851624,
0.5735407471656799,
0.75
],
[
0.42645925283432007,
0.21322962641716003,
0.75
],
[
0.7867704033851624,
0.21322962641716003,
0.75
]
] |
{
"a": 10.98061466217041,
"b": 10.98061466217041,
"c": 3.939702033996582,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TmI3
|
general_inorganic
| false
| null | 2.2545
| 0
| -1.619933
| false
|
[
"halide"
] | null |
mp-865386
|
[
"Ga",
"Gd"
] |
[
64,
64,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1437537521123886,
0.2875075042247772,
0.25
],
[
0.7124925255775452,
0.8562462329864502,
0.25
],
[
0.1437537521123886,
0.8562462329864502,
0.25
],
[
0.8562462329864502,
0.7124925255775452,
0.75
],
[
0.2875075042247772,
0.1437537521123886,
0.75
],
[
0.8562462329864502,
0.1437537521123886,
0.75
]
] |
{
"a": 6.327500820159912,
"b": 6.327500820159912,
"c": 4.495920658111572,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GdGa3
|
hard_negative
| false
| null | 0
| 0
| -0.548508
| true
|
[
"metallic"
] | null |
mp-865400
|
[
"Pt",
"Th"
] |
[
90,
90,
78,
78,
78,
78,
78,
78
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1597965657711029,
0.3195931315422058,
0.25
],
[
0.6804068684577942,
0.8402034640312195,
0.25
],
[
0.1597965657711029,
0.8402034640312195,
0.25
],
[
0.8402034640312195,
0.6804068684577942,
0.75
],
[
0.3195931315422058,
0.1597965657711029,
0.75
],
[
0.8402034640312195,
0.1597965657711029,
0.75
]
] |
{
"a": 5.89632511138916,
"b": 5.89632511138916,
"c": 5.017004013061523,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ThPt3
|
hard_negative
| false
| null | 0
| 0
| -1.155746
| true
|
[
"metallic"
] | null |
mp-865411
|
[
"Al",
"Gd"
] |
[
64,
64,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8558138608932495,
0.14418615400791168,
0.75
],
[
0.28837230801582336,
0.14418615400791168,
0.75
],
[
0.8558138608932495,
0.7116276621818542,
0.75
],
[
0.14418615400791168,
0.8558138608932495,
0.25
],
[
0.7116276621818542,
0.8558138608932495,
0.25
],
[
0.14418615400791168,
0.28837230801582336,
0.25
]
] |
{
"a": 6.325597286224365,
"b": 6.325597286224365,
"c": 4.588526248931885,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GdAl3
|
hard_negative
| false
| null | 0
| 0
| -0.454504
| true
|
[
"metallic"
] | null |
mp-865428
|
[
"P",
"U"
] |
[
92,
92,
15,
15,
15,
15,
15,
15
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.18604448437690735,
0.3720889687538147,
0.25
],
[
0.6279110312461853,
0.8139554858207703,
0.25
],
[
0.18604448437690735,
0.8139554858207703,
0.25
],
[
0.8139554858207703,
0.6279110312461853,
0.75
],
[
0.3720889687538147,
0.18604448437690735,
0.75
],
[
0.8139554858207703,
0.18604448437690735,
0.75
]
] |
{
"a": 5.42118501663208,
"b": 5.42118501663208,
"c": 5.269567489624023,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
UP3
|
hard_negative
| false
| null | 0
| 0.112502
| -0.61212
| true
|
[
"metallic"
] | null |
mp-865450
|
[
"Ga",
"Th"
] |
[
90,
90,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1403123289346695,
0.280624657869339,
0.25
],
[
0.7193753123283386,
0.8596876859664917,
0.25
],
[
0.1403123289346695,
0.8596876859664917,
0.25
],
[
0.8596876859664917,
0.7193753123283386,
0.75
],
[
0.280624657869339,
0.1403123289346695,
0.75
],
[
0.8596876859664917,
0.1403123289346695,
0.75
]
] |
{
"a": 6.501581192016602,
"b": 6.501581192016602,
"c": 4.496490001678467,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ThGa3
|
hard_negative
| false
| null | 0
| 0
| -0.570696
| true
|
[
"metallic"
] | null |
mp-865464
|
[
"Si",
"Pm"
] |
[
61,
61,
14,
14,
14,
14,
14,
14
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8655335307121277,
0.13446646928787231,
0.75
],
[
0.26893293857574463,
0.13446646928787231,
0.75
],
[
0.8655335307121277,
0.7310670614242554,
0.75
],
[
0.13446646928787231,
0.8655335307121277,
0.25
],
[
0.7310670614242554,
0.8655335307121277,
0.25
],
[
0.13446646928787231,
0.26893293857574463,
0.25
]
] |
{
"a": 6.129137992858887,
"b": 6.129137992858887,
"c": 4.653793811798096,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmSi3
|
hard_negative
| false
| null | 0
| 0
| -0.264847
| true
|
[
"metallic"
] | null |
mp-865473
|
[
"V",
"Br"
] |
[
23,
23,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.4419499933719635,
0.22097499668598175,
0.75
],
[
0.7790250182151794,
0.22097499668598175,
0.75
],
[
0.7790250182151794,
0.5580499768257141,
0.75
],
[
0.5580499768257141,
0.7790250182151794,
0.25
],
[
0.22097499668598175,
0.7790250182151794,
0.25
],
[
0.22097499668598175,
0.4419499933719635,
0.25
]
] |
{
"a": 9.942683219909668,
"b": 9.942683219909668,
"c": 3.363495111465454,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VBr3
|
hard_negative
| false
| null | 0
| 0
| -1.179513
| true
|
[
"halide",
"metallic"
] | null |
mp-865493
|
[
"V",
"I"
] |
[
23,
23,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21976196765899658,
0.43952393531799316,
0.25
],
[
0.5604760646820068,
0.7802380323410034,
0.25
],
[
0.21976196765899658,
0.7802380323410034,
0.25
],
[
0.7802380323410034,
0.5604760646820068,
0.75
],
[
0.43952393531799316,
0.21976196765899658,
0.75
],
[
0.7802380323410034,
0.21976196765899658,
0.75
]
] |
{
"a": 10.631253242492676,
"b": 10.631253242492676,
"c": 3.670393228530884,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VI3
|
hard_negative
| false
| null | 0
| 0
| -0.662163
| true
|
[
"halide",
"metallic"
] | null |
mp-865496
|
[
"V",
"Ir"
] |
[
23,
23,
77,
77,
77,
77,
77,
77
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16742561757564545,
0.3348512351512909,
0.25
],
[
0.6651487350463867,
0.8325743675231934,
0.25
],
[
0.16742561757564545,
0.8325743675231934,
0.25
],
[
0.8325743675231934,
0.6651487350463867,
0.75
],
[
0.3348512351512909,
0.16742561757564545,
0.75
],
[
0.8325743675231934,
0.16742561757564545,
0.75
]
] |
{
"a": 5.43435001373291,
"b": 5.43435001373291,
"c": 4.334218978881836,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VIr3
|
hard_negative
| false
| null | 0
| 0
| -0.558029
| true
|
[
"metallic"
] | null |
mp-865521
|
[
"I",
"Lu"
] |
[
71,
71,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2156800627708435,
0.431360125541687,
0.25
],
[
0.568639874458313,
0.7843199372291565,
0.25
],
[
0.2156800627708435,
0.7843199372291565,
0.25
],
[
0.7843199372291565,
0.568639874458313,
0.75
],
[
0.431360125541687,
0.2156800627708435,
0.75
],
[
0.7843199372291565,
0.2156800627708435,
0.75
]
] |
{
"a": 11.125314712524414,
"b": 11.125314712524414,
"c": 3.915346384048462,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LuI3
|
general_inorganic
| false
| null | 2.1804
| 0
| -1.592844
| false
|
[
"halide"
] | null |
mp-865565
|
[
"Sn",
"Cs"
] |
[
55,
55,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.12222982197999954,
0.24445964395999908,
0.25
],
[
0.7555403709411621,
0.877770185470581,
0.25
],
[
0.12222982197999954,
0.877770185470581,
0.25
],
[
0.877770185470581,
0.7555403709411621,
0.75
],
[
0.24445964395999908,
0.12222982197999954,
0.75
],
[
0.877770185470581,
0.12222982197999954,
0.75
]
] |
{
"a": 8.212900161743164,
"b": 8.212900161743164,
"c": 5.504295825958252,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CsSn3
|
hard_negative
| false
| null | 0
| 0.082282
| -0.169249
| true
|
[
"metallic"
] | null |
mp-865572
|
[
"Ce",
"Au"
] |
[
58,
58,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15275612473487854,
0.3055122494697571,
0.25
],
[
0.6944877505302429,
0.8472439050674438,
0.25
],
[
0.15275612473487854,
0.8472439050674438,
0.25
],
[
0.8472439050674438,
0.6944877505302429,
0.75
],
[
0.3055122494697571,
0.15275612473487854,
0.75
],
[
0.8472439050674438,
0.15275612473487854,
0.75
]
] |
{
"a": 6.572859287261963,
"b": 6.572859287261963,
"c": 4.727318286895752,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeAu3
|
hard_negative
| false
| null | 0
| 0
| -0.583066
| true
|
[
"metallic"
] | null |
mp-865596
|
[
"Y",
"Lu"
] |
[
39,
39,
71,
71,
71,
71,
71,
71
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1647825390100479,
0.3295650780200958,
0.25
],
[
0.6704348921775818,
0.8352174758911133,
0.25
],
[
0.1647825390100479,
0.8352174758911133,
0.25
],
[
0.8352174758911133,
0.6704348921775818,
0.75
],
[
0.3295650780200958,
0.1647825390100479,
0.75
],
[
0.8352174758911133,
0.1647825390100479,
0.75
]
] |
{
"a": 7.041862964630127,
"b": 7.041862964630127,
"c": 5.689201831817627,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YLu3
|
hard_negative
| false
| null | 0
| 0.003875
| -0.014944
| true
|
[
"metallic"
] | null |
mp-865598
|
[
"Ga",
"Y"
] |
[
39,
39,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1445281207561493,
0.2890562415122986,
0.25
],
[
0.7109437584877014,
0.8554719090461731,
0.25
],
[
0.1445281207561493,
0.8554719090461731,
0.25
],
[
0.8554719090461731,
0.7109437584877014,
0.75
],
[
0.2890562415122986,
0.1445281207561493,
0.75
],
[
0.8554719090461731,
0.1445281207561493,
0.75
]
] |
{
"a": 6.285006046295166,
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"c": 4.484385013580322,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YGa3
|
hard_negative
| false
| null | 0
| 0
| -0.576726
| true
|
[
"metallic"
] | null |
mp-865605
|
[
"Br",
"Y"
] |
[
39,
39,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2115805298089981,
0.4231610596179962,
0.25
],
[
0.5768389105796814,
0.7884194850921631,
0.25
],
[
0.2115805298089981,
0.7884194850921631,
0.25
],
[
0.7884194850921631,
0.5768389105796814,
0.75
],
[
0.4231610596179962,
0.2115805298089981,
0.75
],
[
0.7884194850921631,
0.2115805298089981,
0.75
]
] |
{
"a": 9.99024772644043,
"b": 9.99024772644043,
"c": 3.7472355365753174,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YBr3
|
general_inorganic
| false
| null | 2.9454
| 0.087
| -2.218373
| false
|
[
"halide"
] | null |
mp-865612
|
[
"Li",
"Cd"
] |
[
3,
3,
48,
48,
48,
48,
48,
48
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8301156163215637,
0.16988438367843628,
0.75
],
[
0.33976876735687256,
0.16988438367843628,
0.75
],
[
0.8301156163215637,
0.6602312326431274,
0.75
],
[
0.16988438367843628,
0.8301156163215637,
0.25
],
[
0.6602312326431274,
0.8301156163215637,
0.25
],
[
0.16988438367843628,
0.33976876735687256,
0.25
]
] |
{
"a": 6.11013126373291,
"b": 6.11013126373291,
"c": 4.8492350578308105,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiCd3
|
hard_negative
| true
| 2
| 0
| 0
| -0.192699
| true
|
[
"li",
"metallic"
] | null |
mp-865685
|
[
"P",
"Eu"
] |
[
63,
63,
63,
63,
63,
63,
15,
15
] | 8
| 2
|
[
[
0.3593829870223999,
0.17969149351119995,
0.75
],
[
0.8203085064888,
0.17969149351119995,
0.75
],
[
0.8203085064888,
0.6406170129776001,
0.75
],
[
0.6406170129776001,
0.8203085064888,
0.25
],
[
0.17969149351119995,
0.8203085064888,
0.25
],
[
0.17969149351119995,
0.3593829870223999,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.009292125701904,
"b": 7.009292125701904,
"c": 5.244326114654541,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Eu3P
|
hard_negative
| false
| null | 0
| 0.086475
| -0.517811
| true
|
[
"metallic"
] | null |
mp-865733
|
[
"Co",
"Tc"
] |
[
27,
27,
43,
43,
43,
43,
43,
43
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16696901619434357,
0.33393803238868713,
0.25
],
[
0.6660619378089905,
0.8330309987068176,
0.25
],
[
0.16696901619434357,
0.8330309987068176,
0.25
],
[
0.8330309987068176,
0.6660619378089905,
0.75
],
[
0.33393803238868713,
0.16696901619434357,
0.75
],
[
0.8330309987068176,
0.16696901619434357,
0.75
]
] |
{
"a": 5.329922676086426,
"b": 5.329922676086426,
"c": 4.280716419219971,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CoTc3
|
hard_negative
| false
| null | 0
| 0
| -0.007356
| true
|
[
"metallic"
] | null |
mp-865798
|
[
"Cu",
"Ga"
] |
[
31,
31,
29,
29,
29,
29,
29,
29
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1653890311717987,
0.3307780623435974,
0.25
],
[
0.6692219376564026,
0.8346109390258789,
0.25
],
[
0.1653890311717987,
0.8346109390258789,
0.25
],
[
0.8346109390258789,
0.6692219376564026,
0.75
],
[
0.3307780623435974,
0.1653890311717987,
0.75
],
[
0.8346109390258789,
0.1653890311717987,
0.75
]
] |
{
"a": 5.157392501831055,
"b": 5.157392501831055,
"c": 4.201244831085205,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GaCu3
|
hard_negative
| false
| null | 0
| 0.002177
| -0.10199
| true
|
[
"metallic"
] | null |
mp-865910
|
[
"Ag",
"Cd"
] |
[
48,
48,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1655002236366272,
0.3310004472732544,
0.25
],
[
0.6689995527267456,
0.8344997763633728,
0.25
],
[
0.1655002236366272,
0.8344997763633728,
0.25
],
[
0.8344997763633728,
0.6689995527267456,
0.75
],
[
0.3310004472732544,
0.1655002236366272,
0.75
],
[
0.8344997763633728,
0.1655002236366272,
0.75
]
] |
{
"a": 5.844106197357178,
"b": 5.844106197357178,
"c": 4.868021011352539,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CdAg3
|
hard_negative
| false
| null | 0
| 0.003238
| -0.043019
| true
|
[
"metallic"
] | null |
mp-865950
|
[
"Ag",
"Ac"
] |
[
89,
89,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.13640080392360687,
0.27280160784721375,
0.25
],
[
0.7271984219551086,
0.8635991811752319,
0.25
],
[
0.13640080392360687,
0.8635991811752319,
0.25
],
[
0.8635991811752319,
0.7271984219551086,
0.75
],
[
0.27280160784721375,
0.13640080392360687,
0.75
],
[
0.8635991811752319,
0.13640080392360687,
0.75
]
] |
{
"a": 7.012048721313477,
"b": 7.012048721313477,
"c": 4.749345779418945,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcAg3
|
hard_negative
| false
| null | 0
| 0
| -0.200376
| true
|
[
"metallic"
] | null |
mp-865956
|
[
"Cl",
"Ir"
] |
[
77,
77,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.4620470106601715,
0.23102350533008575,
0.75
],
[
0.7689765095710754,
0.23102350533008575,
0.75
],
[
0.7689765095710754,
0.5379530191421509,
0.75
],
[
0.5379530191421509,
0.7689765095710754,
0.25
],
[
0.23102350533008575,
0.7689765095710754,
0.25
],
[
0.23102350533008575,
0.4620470106601715,
0.25
]
] |
{
"a": 9.658944129943848,
"b": 9.658944129943848,
"c": 3.3933188915252686,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
IrCl3
|
general_inorganic
| false
| null | 0.7277
| 0.471791
| -0.152976
| false
|
[
"halide"
] | null |
mp-865960
|
[
"Co",
"Re"
] |
[
27,
27,
75,
75,
75,
75,
75,
75
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16683463752269745,
0.3336692750453949,
0.25
],
[
0.6663306951522827,
0.8331653475761414,
0.25
],
[
0.16683463752269745,
0.8331653475761414,
0.25
],
[
0.8331653475761414,
0.6663306951522827,
0.75
],
[
0.3336692750453949,
0.16683463752269745,
0.75
],
[
0.8331653475761414,
0.16683463752269745,
0.75
]
] |
{
"a": 5.389150142669678,
"b": 5.389150142669678,
"c": 4.3399152755737305,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CoRe3
|
hard_negative
| false
| null | 0
| 0
| -0.004903
| true
|
[
"metallic"
] | null |
mp-866003
|
[
"I",
"Er"
] |
[
68,
68,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2134685516357422,
0.4269371032714844,
0.25
],
[
0.5730628967285156,
0.7865314483642578,
0.25
],
[
0.2134685516357422,
0.7865314483642578,
0.25
],
[
0.7865314483642578,
0.5730628967285156,
0.75
],
[
0.4269371032714844,
0.2134685516357422,
0.75
],
[
0.7865314483642578,
0.2134685516357422,
0.75
]
] |
{
"a": 11.034015655517578,
"b": 11.034015655517578,
"c": 3.956544876098633,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErI3
|
general_inorganic
| false
| null | 2.0376
| 0
| -1.62742
| false
|
[
"halide"
] | null |
mp-866046
|
[
"Ti",
"In"
] |
[
22,
22,
22,
22,
22,
22,
49,
49
] | 8
| 2
|
[
[
0.1652134209871292,
0.3304268419742584,
0.25
],
[
0.669573187828064,
0.834786593914032,
0.25
],
[
0.1652134209871292,
0.834786593914032,
0.25
],
[
0.834786593914032,
0.669573187828064,
0.75
],
[
0.3304268419742584,
0.1652134209871292,
0.75
],
[
0.834786593914032,
0.1652134209871292,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.9029364585876465,
"b": 5.9029364585876465,
"c": 4.7739577293396,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ti3In
|
hard_negative
| false
| null | 0
| 0
| -0.125065
| true
|
[
"metallic"
] | null |
mp-866076
|
[
"Nd",
"Au"
] |
[
60,
60,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8455862402915955,
0.15441374480724335,
0.75
],
[
0.3088274896144867,
0.15441374480724335,
0.75
],
[
0.8455862402915955,
0.6911724805831909,
0.75
],
[
0.15441374480724335,
0.8455862402915955,
0.25
],
[
0.6911724805831909,
0.8455862402915955,
0.25
],
[
0.15441374480724335,
0.3088274896144867,
0.25
]
] |
{
"a": 6.458412170410156,
"b": 6.458412170410156,
"c": 4.766687870025635,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NdAu3
|
hard_negative
| false
| null | 0
| 0.027958
| -0.650295
| true
|
[
"metallic"
] | null |
mp-866102
|
[
"Er",
"Hg"
] |
[
68,
68,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16671697795391083,
0.33343395590782166,
0.25
],
[
0.666566014289856,
0.833283007144928,
0.25
],
[
0.16671697795391083,
0.833283007144928,
0.25
],
[
0.833283007144928,
0.666566014289856,
0.75
],
[
0.33343395590782166,
0.16671697795391083,
0.75
],
[
0.833283007144928,
0.16671697795391083,
0.75
]
] |
{
"a": 6.563783645629883,
"b": 6.563783645629883,
"c": 4.9298319816589355,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErHg3
|
hard_negative
| false
| null | 0
| 0
| -0.374774
| true
|
[
"metallic"
] | null |
mp-866108
|
[
"Zn",
"Hf"
] |
[
72,
72,
30,
30,
30,
30,
30,
30
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15891361236572266,
0.3178272247314453,
0.25
],
[
0.6821727752685547,
0.8410863876342773,
0.25
],
[
0.15891361236572266,
0.8410863876342773,
0.25
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[
0.8410863876342773,
0.6821727752685547,
0.75
],
[
0.3178272247314453,
0.15891361236572266,
0.75
],
[
0.8410863876342773,
0.15891361236572266,
0.75
]
] |
{
"a": 5.765216827392578,
"b": 5.765216827392578,
"c": 4.338918209075928,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfZn3
|
hard_negative
| false
| null | 0
| 0
| -0.228935
| true
|
[
"metallic"
] | null |
mp-866161
|
[
"V",
"Rh"
] |
[
23,
23,
45,
45,
45,
45,
45,
45
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16722509264945984,
0.3344501852989197,
0.25
],
[
0.6655498147010803,
0.8327749371528625,
0.25
],
[
0.16722509264945984,
0.8327749371528625,
0.25
],
[
0.8327749371528625,
0.6655498147010803,
0.75
],
[
0.3344501852989197,
0.16722509264945984,
0.75
],
[
0.8327749371528625,
0.16722509264945984,
0.75
]
] |
{
"a": 5.38854455947876,
"b": 5.38854455947876,
"c": 4.285730838775635,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VRh3
|
hard_negative
| false
| null | 0
| 0
| -0.41596
| true
|
[
"metallic"
] | null |
mp-866184
|
[
"Ti",
"Pb"
] |
[
22,
22,
22,
22,
22,
22,
82,
82
] | 8
| 2
|
[
[
0.1616322547197342,
0.3232645094394684,
0.25
],
[
0.676735520362854,
0.838367760181427,
0.25
],
[
0.1616322547197342,
0.838367760181427,
0.25
],
[
0.838367760181427,
0.676735520362854,
0.75
],
[
0.3232645094394684,
0.1616322547197342,
0.75
],
[
0.838367760181427,
0.1616322547197342,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.954982757568359,
"b": 5.954982757568359,
"c": 4.80580997467041,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ti3Pb
|
hard_negative
| false
| null | 0
| 0
| -0.101754
| true
|
[
"metallic"
] | null |
mp-866201
|
[
"Ti",
"Bi"
] |
[
22,
22,
22,
22,
22,
22,
83,
83
] | 8
| 2
|
[
[
0.3160640001296997,
0.15803200006484985,
0.75
],
[
0.8419679999351501,
0.15803200006484985,
0.75
],
[
0.8419679999351501,
0.6839359998703003,
0.75
],
[
0.6839359998703003,
0.8419679999351501,
0.25
],
[
0.15803200006484985,
0.8419679999351501,
0.25
],
[
0.15803200006484985,
0.3160640001296997,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.002945899963379,
"b": 6.002945899963379,
"c": 4.82614803314209,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ti3Bi
|
hard_negative
| false
| null | 0
| 0.009867
| -0.120436
| true
|
[
"metallic"
] | null |
mp-866214
|
[
"Br",
"Lu"
] |
[
71,
71,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.21558183431625366,
0.4311636686325073,
0.25
],
[
0.5688363313674927,
0.7844181656837463,
0.25
],
[
0.21558183431625366,
0.7844181656837463,
0.25
],
[
0.7844181656837463,
0.5688363313674927,
0.75
],
[
0.4311636686325073,
0.21558183431625366,
0.75
],
[
0.7844181656837463,
0.21558183431625366,
0.75
]
] |
{
"a": 10.140809059143066,
"b": 10.140809059143066,
"c": 3.6325645446777344,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LuBr3
|
general_inorganic
| false
| null | 3.0669
| 0
| -2.21474
| false
|
[
"halide"
] | null |
mp-866222
|
[
"Si",
"Ac"
] |
[
89,
89,
14,
14,
14,
14,
14,
14
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.12588104605674744,
0.2517620921134949,
0.25
],
[
0.7482379078865051,
0.874118983745575,
0.25
],
[
0.12588104605674744,
0.874118983745575,
0.25
],
[
0.874118983745575,
0.7482379078865051,
0.75
],
[
0.2517620921134949,
0.12588104605674744,
0.75
],
[
0.874118983745575,
0.12588104605674744,
0.75
]
] |
{
"a": 6.5158586502075195,
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"c": 4.682849407196045,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcSi3
|
hard_negative
| false
| null | 0
| 0.105283
| -0.321469
| true
|
[
"metallic"
] | null |
mp-867004
|
[
"Ni",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
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
] | 36
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.675665020942688
],
[
0.3333333432674408,
0.6666666865348816,
0.1756650060415268
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[
0.3333333432674408,
0.6666666865348816,
0.3243350088596344
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[
0.6666666865348816,
0.3333333432674408,
0.824334979057312
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[
0.6666666865348816,
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0.5319520235061646
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[
0.3333333432674408,
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0.03195200115442276
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[
0.3333333432674408,
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0.46804800629615784
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[
0.6666666865348816,
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[
0.6668450236320496,
0.8334224820137024,
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[
0.3331550061702728,
0.1665775030851364,
0.25
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[
0.1665775030851364,
0.8334224820137024,
0.75
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[
0.1665775030851364,
0.3331550061702728,
0.75
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[
0.8334224820137024,
0.6668450236320496,
0.25
],
[
0.8334224820137024,
0.1665775030851364,
0.25
],
[
0.6655660271644592,
0.8327829837799072,
0.5855389833450317
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[
0.33443400263786316,
0.16721700131893158,
0.08553899824619293
],
[
0.16721700131893158,
0.8327829837799072,
0.5855389833450317
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[
0.16721700131893158,
0.33443400263786316,
0.5855389833450317
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[
0.8327829837799072,
0.6655660271644592,
0.08553899824619293
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[
0.8327829837799072,
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0.08553899824619293
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[
0.33443400263786316,
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0.4144609868526459
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[
0.8327829837799072,
0.6655660271644592,
0.4144609868526459
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[
0.8327829837799072,
0.16721700131893158,
0.4144609868526459
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[
0.16721700131893158,
0.8327829837799072,
0.9144610166549683
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[
0.16721700131893158,
0.33443400263786316,
0.9144610166549683
],
[
0.6655660271644592,
0.8327829837799072,
0.9144610166549683
],
[
0,
0,
0.5
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[
0,
0,
0
],
[
0,
0,
0.6673759818077087
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[
0,
0,
0.16737599670886993
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[
0,
0,
0.33262398838996887
],
[
0,
0,
0.8326240181922913
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[
0.6666666865348816,
0.3333333432674408,
0.3324750065803528
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[
0.3333333432674408,
0.6666666865348816,
0.8324750065803528
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[
0.3333333432674408,
0.6666666865348816,
0.6675249934196472
],
[
0.6666666865348816,
0.3333333432674408,
0.16752499341964722
]
] |
{
"a": 4.9742655754089355,
"b": 4.9742655754089355,
"c": 24.761987686157227,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Th2Ni7
|
hard_negative
| false
| null | 0
| 0
| -0.434112
| true
|
[
"metallic"
] | null |
mp-867141
|
[
"Re",
"Os"
] |
[
75,
75,
76,
76,
76,
76,
76,
76
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16721704602241516,
0.3344340920448303,
0.25
],
[
0.6655659079551697,
0.8327829837799072,
0.25
],
[
0.16721704602241516,
0.8327829837799072,
0.25
],
[
0.8327829837799072,
0.6655659079551697,
0.75
],
[
0.3344340920448303,
0.16721704602241516,
0.75
],
[
0.8327829837799072,
0.16721704602241516,
0.75
]
] |
{
"a": 5.5099945068359375,
"b": 5.5099945068359375,
"c": 4.341336250305176,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ReOs3
|
hard_negative
| false
| null | 0
| 0
| -0.090201
| true
|
[
"metallic"
] | null |
mp-867143
|
[
"Ga",
"Sm"
] |
[
62,
62,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14215506613254547,
0.28431013226509094,
0.25
],
[
0.7156898975372314,
0.8578449487686157,
0.25
],
[
0.14215506613254547,
0.8578449487686157,
0.25
],
[
0.8578449487686157,
0.7156898975372314,
0.75
],
[
0.28431013226509094,
0.14215506613254547,
0.75
],
[
0.8578449487686157,
0.14215506613254547,
0.75
]
] |
{
"a": 6.382380962371826,
"b": 6.382380962371826,
"c": 4.506297588348389,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SmGa3
|
hard_negative
| false
| null | 0
| 0
| -0.629991
| true
|
[
"metallic"
] | null |
mp-867212
|
[
"Tc",
"Os"
] |
[
43,
43,
76,
76,
76,
76,
76,
76
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16731297969818115,
0.3346259593963623,
0.25
],
[
0.6653740406036377,
0.8326870203018188,
0.25
],
[
0.16731297969818115,
0.8326870203018188,
0.25
],
[
0.8326870203018188,
0.6653740406036377,
0.75
],
[
0.3346259593963623,
0.16731297969818115,
0.75
],
[
0.8326870203018188,
0.16731297969818115,
0.75
]
] |
{
"a": 5.494939804077148,
"b": 5.494939804077148,
"c": 4.322795867919922,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TcOs3
|
hard_negative
| false
| null | 0
| 0
| -0.091212
| true
|
[
"metallic"
] | null |
mp-867229
|
[
"Rb",
"Sn"
] |
[
37,
37,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.12798719108104706,
0.2559743821620941,
0.25
],
[
0.7440256476402283,
0.8720127940177917,
0.25
],
[
0.12798719108104706,
0.8720127940177917,
0.25
],
[
0.8720127940177917,
0.7440256476402283,
0.75
],
[
0.2559743821620941,
0.12798719108104706,
0.75
],
[
0.8720127940177917,
0.12798719108104706,
0.75
]
] |
{
"a": 7.884438991546631,
"b": 7.884438991546631,
"c": 5.45986270904541,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
RbSn3
|
hard_negative
| false
| null | 0
| 0.016086
| -0.123239
| true
|
[
"metallic"
] | null |
mp-867232
|
[
"Al",
"Tb"
] |
[
65,
65,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.709783136844635,
0.8548915386199951,
0.25
],
[
0.1451084464788437,
0.8548915386199951,
0.25
],
[
0.8548915386199951,
0.709783136844635,
0.75
],
[
0.2902168929576874,
0.1451084464788437,
0.75
],
[
0.8548915386199951,
0.1451084464788437,
0.75
],
[
0.1451084464788437,
0.2902168929576874,
0.25
]
] |
{
"a": 6.275890350341797,
"b": 6.275890350341797,
"c": 4.586518287658691,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TbAl3
|
hard_negative
| false
| null | 0
| 0
| -0.488735
| true
|
[
"metallic"
] | null |
mp-867246
|
[
"Ga",
"Tb"
] |
[
65,
65,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14457039535045624,
0.2891407907009125,
0.25
],
[
0.7108592391014099,
0.8554295897483826,
0.25
],
[
0.14457039535045624,
0.8554295897483826,
0.25
],
[
0.8554295897483826,
0.7108592391014099,
0.75
],
[
0.2891407907009125,
0.14457039535045624,
0.75
],
[
0.8554295897483826,
0.14457039535045624,
0.75
]
] |
{
"a": 6.280129432678223,
"b": 6.280129432678223,
"c": 4.486385345458984,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TbGa3
|
hard_negative
| false
| null | 0
| 0
| -0.606407
| true
|
[
"metallic"
] | null |
mp-867264
|
[
"Re",
"Os"
] |
[
75,
75,
75,
75,
75,
75,
76,
76
] | 8
| 2
|
[
[
0.8345381021499634,
0.16546191275119781,
0.75
],
[
0.33092382550239563,
0.16546191275119781,
0.75
],
[
0.8345381021499634,
0.669076144695282,
0.75
],
[
0.16546191275119781,
0.8345381021499634,
0.25
],
[
0.669076144695282,
0.8345381021499634,
0.25
],
[
0.16546191275119781,
0.33092382550239563,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.531017780303955,
"b": 5.531017780303955,
"c": 4.413337707519531,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Re3Os
|
hard_negative
| false
| null | 0
| 0
| -0.062445
| true
|
[
"metallic"
] | null |
mp-867281
|
[
"Tc",
"Pt"
] |
[
43,
43,
43,
43,
43,
43,
78,
78
] | 8
| 2
|
[
[
0.15750280022621155,
0.3150056004524231,
0.25
],
[
0.6849943995475769,
0.8424972295761108,
0.25
],
[
0.15750280022621155,
0.8424972295761108,
0.25
],
[
0.8424972295761108,
0.6849943995475769,
0.75
],
[
0.3150056004524231,
0.15750280022621155,
0.75
],
[
0.8424972295761108,
0.15750280022621155,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.513877868652344,
"b": 5.513877868652344,
"c": 4.3722758293151855,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tc3Pt
|
hard_negative
| false
| null | 0
| 0
| -0.310301
| true
|
[
"metallic"
] | null |
mp-867288
|
[
"Tb",
"Hg"
] |
[
65,
65,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16532833874225616,
0.33065667748451233,
0.25
],
[
0.6693433523178101,
0.834671676158905,
0.25
],
[
0.16532833874225616,
0.834671676158905,
0.25
],
[
0.834671676158905,
0.6693433523178101,
0.75
],
[
0.33065667748451233,
0.16532833874225616,
0.75
],
[
0.834671676158905,
0.16532833874225616,
0.75
]
] |
{
"a": 6.624773025512695,
"b": 6.624773025512695,
"c": 4.949357509613037,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TbHg3
|
hard_negative
| false
| null | 0
| 0
| -0.421205
| true
|
[
"metallic"
] | null |
mp-867297
|
[
"In",
"Ac"
] |
[
89,
89,
49,
49,
49,
49,
49,
49
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14544306695461273,
0.29088613390922546,
0.25
],
[
0.7091138958930969,
0.8545569181442261,
0.25
],
[
0.14544306695461273,
0.8545569181442261,
0.25
],
[
0.8545569181442261,
0.7091138958930969,
0.75
],
[
0.29088613390922546,
0.14544306695461273,
0.75
],
[
0.8545569181442261,
0.14544306695461273,
0.75
]
] |
{
"a": 7.235348701477051,
"b": 7.235348701477051,
"c": 5.158030033111572,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcIn3
|
hard_negative
| false
| null | 0
| 0
| -0.550709
| true
|
[
"metallic"
] | null |
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