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-30839
|
[
"Pd",
"Th"
] |
[
90,
90,
90,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0.728626012802124,
0,
0
],
[
0.271373987197876,
0.271373987197876,
0
],
[
0,
0.728626012802124,
0
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0.3333333432674408,
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0
],
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0
],
[
0.3594749867916107,
0,
0.5
],
[
0.6405249834060669,
0.6405249834060669,
0.5
],
[
0,
0.3594749867916107,
0.5
]
] |
{
"a": 7.701643466949463,
"b": 7.701643466949463,
"c": 3.4665520191192627,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
Th3Pd5
|
hard_negative
| false
| null | 0
| 0.287737
| -0.57946
| true
|
[
"metallic"
] | null |
mp-31326
|
[
"Mg",
"In"
] |
[
12,
12,
12,
12,
12,
12,
49,
49,
49
] | 9
| 2
|
[
[
0.29594889283180237,
0,
0
],
[
0.70405113697052,
0.70405113697052,
0
],
[
0,
0.29594889283180237,
0
],
[
0.6321082711219788,
0,
0.5
],
[
0.36789169907569885,
0.36789169907569885,
0.5
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[
0,
0.6321082711219788,
0.5
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[
0,
0,
0.5
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0.3333333432674408,
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0
],
[
0.6666666865348816,
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0
]
] |
{
"a": 8.358928680419922,
"b": 8.358928680419922,
"c": 3.346842050552368,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
Mg2In
|
hard_negative
| false
| null | 0
| 0.024119
| -0.0507
| true
|
[
"metallic"
] | null |
mp-33056
|
[
"C",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
6,
6,
6,
6,
6
] | 11
| 2
|
[
[
0,
0.6185024976730347,
0.5
],
[
0.38149750232696533,
0.38149750232696533,
0.5
],
[
0,
0.36173149943351746,
0
],
[
0.6382684707641602,
0.6382684707641602,
0
],
[
0.36173149943351746,
0,
0
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[
0.6185024976730347,
0,
0.5
],
[
0.3333333432674408,
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0.7570499777793884
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[
0,
0,
0.5
],
[
0.6666666865348816,
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0.24295000731945038
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[
0.6666666865348816,
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0.7570499777793884
],
[
0.3333333432674408,
0.6666666865348816,
0.24295000731945038
]
] |
{
"a": 7.837133884429932,
"b": 7.837133884429932,
"c": 7.931089878082275,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
Rb6C5
|
hard_negative
| false
| null | 0
| 2.120729
| 2.10422
| true
|
[
"metallic"
] | null |
mp-349
|
[
"Si",
"Yb"
] |
[
70,
70,
70,
14,
14,
14,
14,
14
] | 8
| 2
|
[
[
0,
0.6441147923469543,
0
],
[
0.35588523745536804,
0.35588523745536804,
0
],
[
0.6441147923469543,
0,
0
],
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0.6666666865348816,
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0.5
],
[
0.3333333432674408,
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0.5
],
[
0,
0.26545408368110657,
0.5
],
[
0.26545408368110657,
0,
0.5
],
[
0.734545886516571,
0.734545886516571,
0.5
]
] |
{
"a": 6.471034049987793,
"b": 6.471034049987793,
"c": 4.0759148597717285,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
Yb3Si5
|
hard_negative
| false
| null | 0
| 0
| -0.667493
| true
|
[
"metallic"
] | null |
mp-423
|
[
"Ge",
"Pd"
] |
[
32,
32,
32,
46,
46,
46,
46,
46,
46
] | 9
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0.5
],
[
0.6063823699951172,
0,
0.5
],
[
0.3936176002025604,
0.3936176002025604,
0.5
],
[
0,
0.6063823699951172,
0.5
],
[
0,
0.2666006088256836,
0
],
[
0.7333993911743164,
0.7333993911743164,
0
],
[
0.2666006088256836,
0,
0
]
] |
{
"a": 6.69313907623291,
"b": 6.69313907623291,
"c": 3.4979407787323,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
GePd2
|
hard_negative
| false
| null | 0
| 0
| -0.538802
| true
|
[
"metallic"
] | null |
mp-553347
|
[
"O",
"La"
] |
[
57,
57,
8,
8,
8
] | 5
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.4919860064983368,
0.4919860064983368,
0
],
[
0,
0.5080140233039856,
0
],
[
0.5080140233039856,
0,
0
]
] |
{
"a": 6.266780376434326,
"b": 6.266780376434326,
"c": 3.2997660636901855,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
La2O3
|
general_inorganic
| false
| null | 1.5342
| 0.242197
| -3.633732
| false
|
[
"oxide"
] | null |
mp-567244
|
[
"Mg",
"Tl"
] |
[
12,
12,
12,
12,
12,
12,
81,
81,
81
] | 9
| 2
|
[
[
0.2790074348449707,
0,
0
],
[
0.3785820007324219,
0.3785820007324219,
0.5
],
[
0,
0.2790074348449707,
0
],
[
0.6214179992675781,
0,
0.5
],
[
0,
0.6214179992675781,
0.5
],
[
0.7209925651550293,
0.7209925651550293,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 8.055038452148438,
"b": 8.055038452148438,
"c": 3.6983044147491455,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
Mg2Tl
|
hard_negative
| false
| null | 0
| 0.01448
| -0.000503
| true
|
[
"metallic"
] | null |
mp-567680
|
[
"Cl",
"Ba"
] |
[
56,
56,
56,
17,
17,
17,
17,
17,
17
] | 9
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.25634288787841797,
0
],
[
0.5898808240890503,
0,
0.5
],
[
0.4101191759109497,
0.4101191759109497,
0.5
],
[
0.25634288787841797,
0,
0
],
[
0,
0.5898808240890503,
0.5
],
[
0.743657112121582,
0.743657112121582,
0
]
] |
{
"a": 8.14862060546875,
"b": 8.14862060546875,
"c": 4.67518949508667,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
BaCl2
|
general_inorganic
| false
| null | 4.5724
| 0.00953
| -2.958709
| false
|
[
"halide"
] | null |
mp-568536
|
[
"I",
"Ba"
] |
[
56,
56,
56,
53,
53,
53,
53,
53,
53
] | 9
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.5931350588798523,
0,
0.5
],
[
0,
0.25717172026634216,
0
],
[
0.25717172026634216,
0,
0
],
[
0,
0.5931350588798523,
0.5
],
[
0.4068649411201477,
0.4068649411201477,
0.5
],
[
0.7428283095359802,
0.7428283095359802,
0
]
] |
{
"a": 9.247796058654785,
"b": 9.247796058654785,
"c": 5.244467258453369,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
BaI2
|
general_inorganic
| false
| null | 3.0488
| 0.00324
| -2.047465
| false
|
[
"halide"
] | null |
mp-568683
|
[
"Al",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 29
| 2
|
[
[
0,
0.26446154713630676,
0
],
[
0.6112690567970276,
0,
0.16392584145069122
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[
0.26446154713630676,
0,
0
],
[
0,
0.6112690567970276,
0.83607417345047
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0.3333333432674408,
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0.6666666865348816,
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[
0,
0.6112690567970276,
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[
0.38873091340065,
0.38873091340065,
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0.7705329656600952,
0,
0.5
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0.6666666865348816,
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0.7355384826660156,
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0
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[
0.2294670045375824,
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0.5
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[
0,
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0.5
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0.6112690567970276,
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0.38873091340065,
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[
0,
0,
0.7624276280403137
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[
0,
0.2845708429813385,
0.7089558243751526
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[
0.42052897810935974,
0,
0.5
],
[
0.2845708429813385,
0,
0.291044145822525
],
[
0,
0.2845708429813385,
0.291044145822525
],
[
0.7154291868209839,
0.7154291868209839,
0.291044145822525
],
[
0.5794709920883179,
0.5794709920883179,
0.5
],
[
0,
0.42052897810935974,
0.5
],
[
0,
0,
0.23757237195968628
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[
0.7154291868209839,
0.7154291868209839,
0.7089558243751526
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[
0.6666666865348816,
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0.3333333432674408,
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0
],
[
0.2845708429813385,
0,
0.7089558243751526
]
] |
{
"a": 9.177903175354004,
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"c": 11.204927444458008,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
La16Al13
|
hard_negative
| false
| null | 0
| 0.004413
| -0.421709
| true
|
[
"metallic"
] | null |
mp-569278
|
[
"Si",
"Pd"
] |
[
14,
14,
14,
46,
46,
46,
46,
46,
46
] | 9
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
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0
],
[
0.3333333432674408,
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0
],
[
0,
0.24886800348758698,
0
],
[
0.5980269908905029,
0,
0
],
[
0.7511320114135742,
0.7511320114135742,
0
],
[
0,
0.5980269908905029,
0
],
[
0.40197300910949707,
0.40197300910949707,
0
],
[
0.24886800348758698,
0,
0
]
] |
{
"a": 7.805176258087158,
"b": 7.805176258087158,
"c": 2.7974300384521484,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
SiPd2
|
hard_negative
| false
| null | 0
| 0.473723
| -0.20578
| true
|
[
"metallic"
] | null |
mp-571598
|
[
"Ga",
"Au"
] |
[
31,
31,
31,
31,
31,
31,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 27
| 2
|
[
[
0.3333333432674408,
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[
0,
0,
0.6959816813468933
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0.3333333432674408,
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0.6666666865348816,
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0.6666666865348816,
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[
0,
0,
0.3040183186531067
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[
0,
0.3571759760379791,
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0.6826979517936707,
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0,
0.7284548282623291,
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0,
0.6826979517936707,
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0.31730204820632935,
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0,
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0.3696897029876709,
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0,
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0
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0.31730204820632935,
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[
0.6303102970123291,
0.6303102970123291,
0
],
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0.6826979517936707,
0,
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0.6428239941596985,
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0,
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0.3333333432674408,
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0.5
],
[
0,
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]
] |
{
"a": 7.723463535308838,
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"c": 8.973987579345703,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
Ga2Au7
|
hard_negative
| false
| null | 0
| 0.01766
| -0.084935
| true
|
[
"metallic"
] | null |
mp-578
|
[
"Ga",
"Ag"
] |
[
31,
31,
31,
47,
47,
47,
47,
47,
47
] | 9
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
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0
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[
0,
0,
0.5
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[
0.304963618516922,
0,
0
],
[
0.6950364112854004,
0.6950364112854004,
0
],
[
0,
0.304963618516922,
0
],
[
0,
0.6381210088729858,
0.5
],
[
0.3618789613246918,
0.3618789613246918,
0.5
],
[
0.6381210088729858,
0,
0.5
]
] |
{
"a": 7.733150005340576,
"b": 7.733150005340576,
"c": 2.912097930908203,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
GaAg2
|
hard_negative
| false
| null | 0
| 0
| -0.020324
| true
|
[
"metallic"
] | null |
mp-767
|
[
"Ge",
"Yb"
] |
[
70,
70,
70,
32,
32,
32,
32,
32
] | 8
| 2
|
[
[
0,
0.6418445706367493,
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[
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0
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0.2492981106042862,
0,
0
],
[
0.750701904296875,
0.750701904296875,
0
]
] |
{
"a": 6.810636043548584,
"b": 6.810636043548584,
"c": 4.047626972198486,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
Yb3Ge5
|
hard_negative
| false
| null | 0
| 0
| -0.686023
| true
|
[
"metallic"
] | null |
mp-778
|
[
"P",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
15,
15,
15
] | 9
| 2
|
[
[
0.5884618163108826,
0,
0.5
],
[
0.41153815388679504,
0.41153815388679504,
0.5
],
[
0,
0.5884618163108826,
0.5
],
[
0,
0.2575589120388031,
0
],
[
0.7424411177635193,
0.7424411177635193,
0
],
[
0.2575589120388031,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0.5
]
] |
{
"a": 5.781448841094971,
"b": 5.781448841094971,
"c": 3.3944480419158936,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
Fe2P
|
hard_negative
| false
| null | 0
| 0
| -0.457088
| true
|
[
"metallic"
] | null |
mp-8591
|
[
"Se",
"U"
] |
[
92,
92,
92,
34,
34,
34,
34,
34,
34
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.5967870354652405,
0
],
[
0.4032129943370819,
0.4032129943370819,
0
],
[
0.5967870354652405,
0,
0
],
[
0.2594678997993469,
0,
0.5
],
[
0.7405321002006531,
0.7405321002006531,
0.5
],
[
0,
0.2594678997993469,
0.5
]
] |
{
"a": 7.697635650634766,
"b": 7.697635650634766,
"c": 4.16581916809082,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
USe2
|
hard_negative
| false
| null | 0
| 0.088258
| -1.363449
| true
|
[
"metallic"
] | null |
mp-864996
|
[
"Mg",
"Ac"
] |
[
89,
12,
12,
12,
12,
12
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0.5082293748855591,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.5082293748855591,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.49177059531211853,
0.49177059531211853,
0.5
]
] |
{
"a": 6.16865873336792,
"b": 6.16865873336792,
"c": 4.969954013824463,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
AcMg5
|
hard_negative
| false
| null | 0
| 0.001574
| -0.034252
| true
|
[
"metallic"
] | null |
mp-865604
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
3,
3,
12
] | 6
| 2
|
[
[
0.33225080370903015,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6677491664886475,
0.6677491664886475,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.33225080370903015,
0
],
[
0,
0,
0.5
]
] |
{
"a": 5.274125576019287,
"b": 5.274125576019287,
"c": 5.05319881439209,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
Li5Mg
|
hard_negative
| true
| 5
| 0
| 0.003281
| -0.014124
| true
|
[
"li",
"metallic"
] | null |
mp-888
|
[
"Ca",
"As"
] |
[
20,
20,
20,
20,
20,
20,
33,
33,
33,
33,
33,
33
] | 12
| 2
|
[
[
0.3138764798641205,
0,
0
],
[
0.6861235499382019,
0.6861235499382019,
0
],
[
0,
0.3138764798641205,
0
],
[
0.6483588218688965,
0,
0.5
],
[
0.35164114832878113,
0.35164114832878113,
0.5
],
[
0,
0.6483588218688965,
0.5
],
[
0,
0,
0.2907364070415497
],
[
0,
0,
0.7092635631561279
],
[
0.3333333432674408,
0.6666666865348816,
0.21359632909297943
],
[
0.3333333432674408,
0.6666666865348816,
0.7864036560058594
],
[
0.6666666865348816,
0.3333333432674408,
0.7864036560058594
],
[
0.6666666865348816,
0.3333333432674408,
0.21359632909297943
]
] |
{
"a": 7.865851879119873,
"b": 7.865851879119873,
"c": 5.953474998474121,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
CaAs
|
hard_negative
| false
| null | 0
| 0
| -1.27451
| true
|
[
"metallic"
] | null |
mp-9062
|
[
"S",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
0.30401650071144104,
0.5
],
[
0.6959835290908813,
0.6959835290908813,
0.5
],
[
0.30401650071144104,
0,
0.5
],
[
0,
0.639983057975769,
0
],
[
0.36001694202423096,
0.36001694202423096,
0
],
[
0.639983057975769,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3251224458217621
],
[
0.6666666865348816,
0.3333333432674408,
0.6748775243759155
],
[
0.3333333432674408,
0.6666666865348816,
0.6748775243759155
],
[
0.3333333432674408,
0.6666666865348816,
0.3251224458217621
],
[
0,
0,
0.8264476656913757
],
[
0,
0,
0.17355236411094666
]
] |
{
"a": 8.910228729248047,
"b": 8.910228729248047,
"c": 6.090297222137451,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
RbS
|
general_inorganic
| false
| null | 1.5781
| 0
| -1.159465
| false
|
[
"sulfide"
] | null |
mp-9063
|
[
"Se",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0,
0.31390538811683655,
0.5
],
[
0.6860945820808411,
0.6860945820808411,
0.5
],
[
0.31390538811683655,
0,
0.5
],
[
0,
0.648542046546936,
0
],
[
0.35145795345306396,
0.35145795345306396,
0
],
[
0.648542046546936,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.30598002672195435
],
[
0.6666666865348816,
0.3333333432674408,
0.6940199732780457
],
[
0.3333333432674408,
0.6666666865348816,
0.6940199732780457
],
[
0.3333333432674408,
0.6666666865348816,
0.30598002672195435
],
[
0,
0,
0.8072929382324219
],
[
0,
0,
0.19270704686641693
]
] |
{
"a": 9.356228828430176,
"b": 9.356228828430176,
"c": 6.242452621459961,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
RbSe
|
general_inorganic
| false
| null | 0.9245
| 0
| -1.164229
| false
| null | null |
mp-9064
|
[
"Rb",
"Te"
] |
[
37,
37,
37,
37,
37,
37,
52,
52,
52,
52,
52,
52
] | 12
| 2
|
[
[
0.6523131728172302,
0,
0
],
[
0.3476868271827698,
0.3476868271827698,
0
],
[
0,
0.6523131728172302,
0
],
[
0.3173423707485199,
0,
0.5
],
[
0.6826576590538025,
0.6826576590538025,
0.5
],
[
0,
0.3173423707485199,
0.5
],
[
0,
0,
0.20779506862163544
],
[
0,
0,
0.7922049164772034
],
[
0.3333333432674408,
0.6666666865348816,
0.2913605272769928
],
[
0.3333333432674408,
0.6666666865348816,
0.7086395025253296
],
[
0.6666666865348816,
0.3333333432674408,
0.7086395025253296
],
[
0.6666666865348816,
0.3333333432674408,
0.2913605272769928
]
] |
{
"a": 9.989609718322754,
"b": 9.989609718322754,
"c": 6.727691650390625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
RbTe
|
general_inorganic
| false
| null | 0.4374
| 0.000407
| -1.048317
| false
| null | null |
mp-9268
|
[
"K",
"Se"
] |
[
19,
19,
19,
19,
19,
19,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.64947110414505,
0,
0
],
[
0.35052889585494995,
0.35052889585494995,
0
],
[
0,
0.64947110414505,
0
],
[
0.31523725390434265,
0,
0.5
],
[
0.684762716293335,
0.684762716293335,
0.5
],
[
0,
0.31523725390434265,
0.5
],
[
0,
0,
0.1989690363407135
],
[
0,
0,
0.8010309934616089
],
[
0.3333333432674408,
0.6666666865348816,
0.3000221848487854
],
[
0.3333333432674408,
0.6666666865348816,
0.6999778151512146
],
[
0.6666666865348816,
0.3333333432674408,
0.6999778151512146
],
[
0.6666666865348816,
0.3333333432674408,
0.3000221848487854
]
] |
{
"a": 8.936869621276855,
"b": 8.936869621276855,
"c": 6.054211616516113,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
KSe
|
general_inorganic
| false
| null | 0.7039
| 0
| -1.167954
| false
| null | null |
mp-972954
|
[
"Mg",
"Cd"
] |
[
12,
12,
48,
48,
48,
48
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6685105562210083,
0.6685105562210083,
0
],
[
0,
0,
0.5
],
[
0,
0.3314894437789917,
0
],
[
0.3314894437789917,
0,
0
]
] |
{
"a": 5.4131693840026855,
"b": 5.4131693840026855,
"c": 5.007915019989014,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
MgCd2
|
hard_negative
| false
| null | 0
| 0.052622
| -0.010466
| true
|
[
"metallic"
] | null |
mp-976128
|
[
"Sc",
"Hf"
] |
[
72,
72,
72,
72,
72,
21
] | 6
| 2
|
[
[
0.6605330109596252,
0,
0
],
[
0,
0.6605330109596252,
0
],
[
0.33946695923805237,
0.33946695923805237,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.5
]
] |
{
"a": 5.5614728927612305,
"b": 5.5614728927612305,
"c": 5.024499893188477,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
Hf5Sc
|
hard_negative
| false
| null | 0
| 0
| -0.002126
| true
|
[
"metallic"
] | null |
mp-977059
|
[
"Mg",
"Pd"
] |
[
12,
46,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0.5
],
[
0.6647854447364807,
0.6647854447364807,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.3352145552635193,
0
],
[
0.3352145552635193,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.826716899871826,
"b": 4.826716899871826,
"c": 4.510701656341553,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
MgPd5
|
hard_negative
| false
| null | 0
| 0.002972
| -0.329241
| true
|
[
"metallic"
] | null |
mp-998917
|
[
"O",
"K"
] |
[
19,
19,
19,
19,
19,
19,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0.7066274881362915,
0.5
],
[
0.2933724820613861,
0.2933724820613861,
0.5
],
[
0.7066274881362915,
0,
0.5
],
[
0,
0.36821913719177246,
0
],
[
0.6317808628082275,
0.6317808628082275,
0
],
[
0.36821913719177246,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.34814417362213135
],
[
0.6666666865348816,
0.3333333432674408,
0.6518558263778687
],
[
0.3333333432674408,
0.6666666865348816,
0.6518558263778687
],
[
0.3333333432674408,
0.6666666865348816,
0.34814417362213135
],
[
0,
0,
0.8500328660011292
],
[
0,
0,
0.14996714890003204
]
] |
{
"a": 7.014963626861572,
"b": 7.014963626861572,
"c": 5.053092956542969,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 189
|
K2O2
|
general_inorganic
| false
| null | 2.0834
| 0.025785
| -1.259174
| false
|
[
"oxide"
] | null |
mp-1014333
|
[
"C",
"N"
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7
] | 16
| 2
|
[
[
0.1379839926958084,
0.31671398878097534,
0.43373098969459534
],
[
0.3620159924030304,
0.6832860112190247,
0.9337310194969177
],
[
0.6379839777946472,
0.18328599631786346,
0.5662689805030823
],
[
0.8620160222053528,
0.8167139887809753,
0.06626900285482407
],
[
0.6555420160293579,
0.8348090052604675,
0.9365320205688477
],
[
0.8444579839706421,
0.16519099473953247,
0.43653199076652527
],
[
0.15554200112819672,
0.6651909947395325,
0.06346800178289413
],
[
0.3444580137729645,
0.33480900526046753,
0.5634679794311523
],
[
0.7125430107116699,
0.05300600081682205,
0.6928430199623108
],
[
0.7874569892883301,
0.9469940066337585,
0.1928430050611496
],
[
0.21254299581050873,
0.44699400663375854,
0.3071570098400116
],
[
0.2874569892883301,
0.5530059933662415,
0.8071569800376892
],
[
0.7404289841651917,
0.9851880073547363,
0.8207370042800903
],
[
0.7595710158348083,
0.014812000095844269,
0.32073700428009033
],
[
0.24042899906635284,
0.5148119926452637,
0.17926299571990967
],
[
0.25957098603248596,
0.48518800735473633,
0.6792629957199097
]
] |
{
"a": 4.325070858001709,
"b": 4.775567054748535,
"c": 9.125603675842285,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 19
|
C3N
|
hard_negative
| false
| null | 0
| 0.660527
| 0.660527
| true
|
[
"metallic"
] | null |
mp-1016092
|
[
"O",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 72
| 2
|
[
[
0.06669799983501434,
0.023821000009775162,
0.6303640007972717
],
[
0.6724240183830261,
0.02554900012910366,
0.3564639985561371
],
[
0.814079999923706,
0.21999000012874603,
0.13665799796581268
],
[
0.5625190138816833,
0.23208700120449066,
0.6364650130271912
],
[
0.06251899898052216,
0.26791301369667053,
0.36353498697280884
],
[
0.31407999992370605,
0.28001001477241516,
0.8633419871330261
],
[
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{
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| 19
|
Re2O7
|
general_inorganic
| false
| null | 2.7295
| 0
| -2.025868
| false
|
[
"oxide"
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mp-1073455
|
[
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{
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| 19
|
MgSi2
|
hard_negative
| false
| null | 0
| 0.235934
| 0.181635
| true
|
[
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mp-10802
|
[
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{
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| 19
|
RbAs
|
general_inorganic
| false
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| 0
| -0.417557
| false
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mp-1095694
|
[
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[
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{
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| 19
|
Ag2S
|
hard_negative
| false
| null | 0
| 0.025205
| -0.093169
| true
|
[
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mp-1096957
|
[
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}
| 19
|
CrN2
|
hard_negative
| false
| null | 0.0619
| 0.352699
| -0.146759
| false
| null | null |
mp-1102941
|
[
"N",
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[
15,
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15,
7,
7,
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7,
7,
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7
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| 2
|
[
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}
| 19
|
PN2
|
hard_negative
| false
| null | 0
| 0.43713
| 0.001688
| true
|
[
"metallic"
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mp-1106142
|
[
"N",
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[
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[
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{
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}
| 19
|
BrN4
|
general_inorganic
| false
| null | 0.2604
| 0.777366
| 0.777366
| false
|
[
"halide"
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mp-1179144
|
[
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[
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| 19
|
SeO4
|
hard_negative
| false
| null | 0
| 0.338145
| -0.377298
| true
|
[
"oxide",
"metallic"
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mp-1179728
|
[
"F",
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[
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| 19
|
RbF3
|
general_inorganic
| false
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| 0.00256
| -1.811201
| false
|
[
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mp-1180220
|
[
"N",
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[
7,
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8
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| 2
|
[
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}
| 19
|
NO
|
hard_negative
| false
| null | 0
| 0.544562
| 0.030298
| true
|
[
"oxide",
"metallic"
] | null |
mp-1180438
|
[
"N",
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{
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}
| 19
|
NO6
|
hard_negative
| false
| null | 0
| 0.368684
| 0.046636
| true
|
[
"oxide",
"metallic"
] | null |
mp-1181185
|
[
"O",
"I"
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[
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8,
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| 2
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[
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{
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}
| 19
|
IO3
|
hard_negative
| false
| null | 0
| 0.165587
| -0.496318
| true
|
[
"oxide",
"halide",
"metallic"
] | null |
mp-1181222
|
[
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[
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| 2
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{
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}
| 19
|
GeH4
|
general_inorganic
| false
| null | 5.9261
| 0
| -0.035604
| false
| null | null |
mp-1182269
|
[
"Be",
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[
4,
4,
4,
4,
8,
8,
8,
8,
8,
8,
8,
8
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| 2
|
[
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{
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}
| 19
|
BeO2
|
general_inorganic
| false
| null | 3.237
| 0.487801
| -1.58077
| false
|
[
"oxide"
] | null |
mp-1183005
|
[
"Se",
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[
47,
47,
47,
47,
47,
47,
47,
47,
34,
34,
34,
34
] | 12
| 2
|
[
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{
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}
| 19
|
Ag2Se
|
general_inorganic
| false
| null | 1.7115
| 0.052264
| -0.081074
| false
| null | null |
mp-1188662
|
[
"Na",
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[
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11,
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11,
11,
11,
11,
11,
33,
33,
33,
33,
33,
33,
33,
33
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| 2
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[
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0.846990704536438,
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{
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| 19
|
NaAs
|
general_inorganic
| false
| null | 0.5472
| 0.004072
| -0.515268
| false
| null | null |
mp-1188944
|
[
"N",
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[
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7,
7,
7,
7,
7,
7,
7,
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7,
17,
17,
17,
17
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| 2
|
[
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0.6922209858894348,
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{
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| 19
|
N4Cl
|
general_inorganic
| false
| null | 0.2312
| 0.893344
| 0.893344
| false
|
[
"halide"
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mp-1190685
|
[
"C",
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[
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| 2
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[
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{
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| 19
|
CO2
|
general_inorganic
| false
| null | 6.7524
| 0.510501
| -1.258223
| false
|
[
"oxide"
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mp-1193140
|
[
"S",
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[
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16,
16,
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16
] | 28
| 2
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[
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| 19
|
Cs2S5
|
general_inorganic
| false
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| 0
| -0.743681
| false
|
[
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mp-1202960
|
[
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| 2
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}
| 19
|
Sb2O3
|
general_inorganic
| false
| null | 2.3373
| 0.032487
| -1.719251
| false
|
[
"oxide"
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mp-1203812
|
[
"F",
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| 2
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{
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}
| 19
|
SF4
|
general_inorganic
| false
| null | 4.9034
| 0.02661
| -1.703214
| false
|
[
"sulfide",
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mp-1209240
|
[
"O",
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[
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| 2
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{
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}
| 19
|
SO5
|
hard_negative
| false
| null | 0
| 0.429528
| -0.624351
| true
|
[
"oxide",
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"metallic"
] | null |
mp-1210764
|
[
"N",
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[
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] | 24
| 2
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[
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{
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}
| 19
|
N2F
|
hard_negative
| false
| null | 0
| 0.334428
| 0.168272
| true
|
[
"halide",
"metallic"
] | null |
mp-1212209
|
[
"N",
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[
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] | 20
| 2
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[
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{
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}
| 19
|
IN4
|
hard_negative
| false
| null | 0
| 1.398983
| 1.136675
| true
|
[
"halide",
"metallic"
] | null |
mp-1219421
|
[
"O",
"Si"
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[
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] | 44
| 2
|
[
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] |
{
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}
| 19
|
Si3O8
|
hard_negative
| false
| null | 0.0706
| 0.572809
| -2.104963
| false
|
[
"oxide",
"silicate"
] | null |
mp-1396391
|
[
"O",
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| 19
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WO3
|
general_inorganic
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[
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mp-1544557
|
[
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| 19
|
KF3
|
general_inorganic
| false
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[
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mp-16911
|
[
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| 19
|
Rb2S5
|
general_inorganic
| false
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[
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mp-17146
|
[
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| 19
|
K2S5
|
general_inorganic
| false
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| 0
| -0.700579
| false
|
[
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mp-1788
|
[
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| 2
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| 19
|
As2O5
|
general_inorganic
| false
| null | 1.426
| 0
| -1.55751
| false
|
[
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mp-18609
|
[
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| 2
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| 19
|
K2Se5
|
general_inorganic
| false
| null | 1.0284
| 0.29273
| -0.569201
| false
| null | null |
mp-21858
|
[
"O",
"U"
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[
92,
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8,
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8,
8,
8,
8,
8,
8,
8,
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8
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| 2
|
[
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{
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"gamma": 90
}
| 19
|
UO3
|
general_inorganic
| false
| null | 1.9038
| 0.082978
| -3.529202
| false
|
[
"oxide"
] | null |
mp-23256
|
[
"B",
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| 2
|
[
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{
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| 19
|
BCl
|
general_inorganic
| false
| null | 0.9052
| 0.099478
| -0.595629
| false
|
[
"halide"
] | null |
mp-23280
|
[
"Cl",
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[
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33,
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17,
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17
] | 16
| 2
|
[
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{
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| 19
|
AsCl3
|
general_inorganic
| false
| null | 3.9873
| 0
| -0.755686
| false
|
[
"halide"
] | null |
mp-27399
|
[
"Br",
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[
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35,
35,
35,
35,
35,
35,
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| 2
|
[
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{
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}
| 19
|
SbBr3
|
general_inorganic
| false
| null | 3.1343
| 0.005878
| -1.002811
| false
|
[
"halide"
] | null |
mp-27820
|
[
"H",
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| 2
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{
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}
| 19
|
B7H10
|
general_inorganic
| false
| null | 2.5503
| 0.031992
| -0.062152
| false
| null | null |
mp-28128
|
[
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| 19
|
SCl2
|
general_inorganic
| false
| null | 2.093
| 0.053359
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| false
|
[
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mp-28336
|
[
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| 19
|
Li3P7
|
electrolyte_relevant
| true
| 12
| 1.832
| 0
| -0.426096
| false
|
[
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mp-28410
|
[
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{
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}
| 19
|
ThP7
|
hard_negative
| false
| null | 0
| 0.039142
| -0.431458
| true
|
[
"metallic"
] | null |
mp-29172
|
[
"F",
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[
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| 19
|
SeF4
|
general_inorganic
| false
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| 0
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| false
|
[
"halide"
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mp-29174
|
[
"Si",
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[
14,
14,
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17,
17,
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| 2
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[
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{
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}
| 19
|
SiCl2
|
general_inorganic
| false
| null | 2.0151
| 0.060967
| -1.065518
| false
|
[
"halide"
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mp-30520
|
[
"S",
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[
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{
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| 19
|
Tl2S5
|
general_inorganic
| false
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| 0
| -0.498485
| false
|
[
"sulfide"
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mp-31272
|
[
"O",
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[
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] |
{
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}
| 19
|
P2O9
|
general_inorganic
| false
| null | 3.0882
| 0.687678
| -0.870805
| false
|
[
"oxide",
"phosphate"
] | null |
mp-32684
|
[
"H",
"Br"
] |
[
1,
1,
1,
1,
35,
35,
35,
35
] | 8
| 2
|
[
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[
0.2561340034008026,
0.24516700208187103,
0.7520099878311157
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[
0.2438659965991974,
0.7548329830169678,
0.2520099878311157
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[
0.7561339735984802,
0.25483301281929016,
0.24798999726772308
]
] |
{
"a": 5.847568988800049,
"b": 6.0327019691467285,
"c": 6.254171848297119,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 19
|
HBr
|
general_inorganic
| false
| null | 4.486
| 0.022642
| -0.49469
| false
|
[
"halide"
] | null |
mp-541055
|
[
"Se",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28
| 2
|
[
[
0.6193633079528809,
0.4179851710796356,
0.5130720734596252
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[
0.11936330795288086,
0.08201483637094498,
0.48692792654037476
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0.38063669204711914,
0.9179851412773132,
0.9869279265403748
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0.8806366920471191,
0.5820148587226868,
0.0130720604211092
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0.08047375828027725,
0.2500251829624176,
0.8389943242073059
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0.580473780632019,
0.2499748170375824,
0.16100569069385529
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0.919526219367981,
0.75002521276474,
0.6610056757926941
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[
0.41952624917030334,
0.74997478723526,
0.3389943242073059
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0.5997086763381958,
0.9224119186401367,
0.5208041667938232
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0.09970864653587341,
0.5775880813598633,
0.47919580340385437
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[
0.4002913534641266,
0.4224119484424591,
0.9791958332061768
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[
0.9002913236618042,
0.07758805900812149,
0.020804189145565033
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[
0.43232643604278564,
0.8758083581924438,
0.6237466335296631
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[
0.9323264360427856,
0.6241916418075562,
0.3762533366680145
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[
0.5676735639572144,
0.37580835819244385,
0.8762533664703369
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[
0.06767357140779495,
0.12419164925813675,
0.12374666333198547
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[
0.45572638511657715,
0.12769921123981476,
0.6977622509002686
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0.30223777890205383
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0.5442736148834229,
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0.04427361115813255,
0.8723008036613464,
0.19776223599910736
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0.2505790591239929,
0.3463890850543976,
0.6508044004440308
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[
0.7505790591239929,
0.15361091494560242,
0.34919559955596924
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[
0.7494209408760071,
0.8463890552520752,
0.8491955995559692
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[
0.24942095577716827,
0.6536109447479248,
0.15080441534519196
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[
0.944489598274231,
0.24616292119026184,
0.6579421162605286
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[
0.44448959827423096,
0.25383707880973816,
0.3420579135417938
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[
0.05551040917634964,
0.7461628913879395,
0.8420578837394714
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[
0.555510401725769,
0.7538371086120605,
0.15794210135936737
]
] |
{
"a": 7.208064079284668,
"b": 7.5494160652160645,
"c": 19.059494018554688,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 19
|
Cs2Se5
|
general_inorganic
| false
| null | 0.9618
| 0
| -0.732841
| false
| null | null |
mp-542814
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 72
| 2
|
[
[
0.6593624949455261,
0.6685171127319336,
0.13773931562900543
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[
0.1593625247478485,
0.8314828872680664,
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0.3406374752521515,
0.1685171276330948,
0.3622606694698334
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[
0.8406375050544739,
0.331482857465744,
0.6377393007278442
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0.5012145042419434,
0.29395055770874023,
0.1392633616924286
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0.001214509946294129,
0.20604942739009857,
0.8607366681098938
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0.49878549575805664,
0.7939505577087402,
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0.9987854957580566,
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0.6605626940727234,
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0.47202742099761963
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0.8394373059272766,
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0.5279725790023804
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[
0.49741286039352417,
0.18463470041751862,
0.027800630778074265
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[
0.9974128603935242,
0.3153653144836426,
0.9721993803977966
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[
0.5025871396064758,
0.6846346855163574,
0.47219938039779663
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0.0025871300604194403,
0.8153653144836426,
0.5278006196022034
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0.1593814343214035,
0.789716899394989,
0.1942339539527893
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0.6593814492225647,
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0.8406185507774353,
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0.0025101699866354465,
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0.5025101900100708,
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0.3045713007450104
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0.6141613721847534,
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0.8858386278152466,
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0.3858386278152466,
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0.1128716692328453,
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[
0.3871283233165741,
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0.8871283531188965,
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0.6119111180305481,
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0.1119111105799675,
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0.3880888819694519,
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0.40247979760169983,
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0.9024798274040222,
0.2622857093811035,
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0.5975201725959778,
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0.4162043631076813
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0.09752020239830017,
0.7622857093811035,
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0.9096884727478027,
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0.09031149744987488,
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0.5903115272521973,
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0.4736195504665375,
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0.9736195206642151,
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0.026380449533462524,
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0.24361658096313477,
0.2843065857887268,
0.17713361978530884
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0.7436165809631348,
0.2156934142112732,
0.8228663802146912
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0.7563834190368652,
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[
0.25638341903686523,
0.7156934142112732,
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[
0.97355717420578,
0.7062831521034241,
0.15107335150241852
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[
0.47355714440345764,
0.7937168478965759,
0.8489266633987427
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0.02644285000860691,
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0.52644282579422,
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[
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0.244129940867424,
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0.2558700740337372,
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0.9755563139915466,
0.775105893611908,
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0.5244436860084534,
0.22489413619041443,
0.5147994756698608
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[
0.02444368042051792,
0.27510586380958557,
0.48520055413246155
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[
0.23655390739440918,
0.19443029165267944,
0.9907495379447937
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[
0.7365539073944092,
0.30556970834732056,
0.00925046019256115
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[
0.7634460926055908,
0.6944302916526794,
0.5092504620552063
],
[
0.2634460926055908,
0.8055697083473206,
0.4907495379447937
]
] |
{
"a": 4.907773017883301,
"b": 8.256516456604004,
"c": 26.43165397644043,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 19
|
SiO2
|
general_inorganic
| false
| null | 5.5504
| 0.007484
| -3.265347
| false
|
[
"oxide",
"silicate"
] | null |
mp-556961
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.7506911158561707,
0.7435939908027649,
0.695138156414032
],
[
0.007663569878786802,
0.5550841093063354,
0.995577871799469
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[
0.4923364222049713,
0.44491586089134216,
0.495577871799469
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[
0.25069111585617065,
0.7564060091972351,
0.30486181378364563
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[
0.7493088841438293,
0.2564060091972351,
0.19513818621635437
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[
0.9923364520072937,
0.05508413165807724,
0.504422128200531
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[
0.24930888414382935,
0.2435940057039261,
0.804861843585968
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[
0.5076635479927063,
0.9449158906936646,
0.004422130063176155
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0.05868079885840416,
0.1800386756658554,
0.6862984299659729
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0.9413192272186279,
0.6800386905670166,
0.8137015700340271
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0.5753532648086548,
0.8037499785423279,
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0.689669132232666,
0.07913924008607864,
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0.07535327970981598,
0.6962500214576721,
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0.1896691620349884,
0.42086076736450195,
0.9395337104797363
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[
0.176876500248909,
0.9303415417671204,
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[
0.6768764853477478,
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[
0.44131919741630554,
0.8199613094329834,
0.1862984448671341
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[
0.9246467351913452,
0.19625002145767212,
0.33567699790000916
],
[
0.3103308379650116,
0.579139232635498,
0.4395337402820587
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[
0.5586807727813721,
0.3199613094329834,
0.3137015700340271
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[
0.3231235146522522,
0.06965842843055725,
0.9362191557884216
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[
0.810330867767334,
0.920860767364502,
0.5604662895202637
],
[
0.8231235146522522,
0.43034157156944275,
0.06378083676099777
],
[
0.4246467053890228,
0.3037499785423279,
0.6643229722976685
]
] |
{
"a": 6.875851154327393,
"b": 7.011703968048096,
"c": 7.012609481811523,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 19
|
SiO2
|
general_inorganic
| false
| null | 5.4877
| 0.008716
| -3.264115
| false
|
[
"oxide",
"silicate"
] | null |
mp-558226
|
[
"H",
"O"
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36
| 2
|
[
[
0.14286091923713684,
0.07262641191482544,
0.5984706878662109
],
[
0.517362117767334,
0.5457103252410889,
0.1542058289051056
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[
0.3807215392589569,
0.6601085662841797,
0.6660855412483215
],
[
0.06887436658143997,
0.21846090257167816,
0.47516965866088867
],
[
0.33579036593437195,
0.22166456282138824,
0.9642751812934875
],
[
0.773859977722168,
0.09003333002328873,
0.21628408133983612
],
[
0.6642096042633057,
0.721664547920227,
0.5357248187065125
],
[
0.982637882232666,
0.45428967475891113,
0.654205858707428
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0.22614002227783203,
0.5900333523750305,
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0.6192784905433655,
0.16010859608650208,
0.8339144587516785
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[
0.8807215094566345,
0.8398914337158203,
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0.48263785243034363,
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0.3457941710948944
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[
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[
0.6428609490394592,
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[
0.27385997772216797,
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[
0.4311256408691406,
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0.9751696586608887
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[
0.11927846819162369,
0.3398914039134979,
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[
0.726140022277832,
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0.7162840962409973
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[
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[
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[
0.8357903957366943,
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[
0.017362145707011223,
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[
0.16420961916446686,
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[
0.8571390509605408,
0.5726264119148254,
0.9015293121337891
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[
0.6248527765274048,
0.9976421594619751,
0.25673574209213257
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[
0.12485280632972717,
0.5023578405380249,
0.7432642579078674
],
[
0.8751472234725952,
0.002357830060645938,
0.7567357420921326
],
[
0.7547553777694702,
0.6343196630477905,
0.9954399466514587
],
[
0.014166604727506638,
0.23932096362113953,
0.11347737163305283
],
[
0.7452446222305298,
0.3656803071498871,
0.49543991684913635
],
[
0.5141665935516357,
0.2606790363788605,
0.886522650718689
],
[
0.3751471936702728,
0.4976421594619751,
0.24326427280902863
],
[
0.9858334064483643,
0.7393209934234619,
0.3865226209163666
],
[
0.24524465203285217,
0.13431969285011292,
0.5045600533485413
],
[
0.48583340644836426,
0.7606790065765381,
0.613477349281311
],
[
0.2547553479671478,
0.8656803369522095,
0.004560070112347603
]
] |
{
"a": 3.9133267402648926,
"b": 7.888266563415527,
"c": 8.107202529907227,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 19
|
H2O
|
general_inorganic
| false
| null | 5.776
| 0.011058
| -1.268945
| false
|
[
"oxide"
] | null |
mp-561224
|
[
"O",
"Te"
] |
[
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.7220543622970581,
0.528297483921051,
0.3765017092227936
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[
0.2779456377029419,
0.028297509998083115,
0.12349829077720642
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[
0.2220543473958969,
0.971702516078949,
0.623498260974884
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[
0.7779456377029419,
0.4717024862766266,
0.876501739025116
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[
0.5262430906295776,
0.12973742187023163,
0.9429121017456055
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[
0.02624307945370674,
0.37026259303092957,
0.05708790943026543
],
[
0.3989217281341553,
0.24681946635246277,
0.31109756231307983
],
[
0.47375690937042236,
0.6297374367713928,
0.5570878982543945
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[
0.9737569093704224,
0.8702625632286072,
0.44291210174560547
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[
0.10107827931642532,
0.7531805634498596,
0.8110975623130798
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[
0.6010782718658447,
0.7468194365501404,
0.18890245258808136
],
[
0.8989217281341553,
0.25318053364753723,
0.6889024376869202
]
] |
{
"a": 4.740934371948242,
"b": 4.906579494476318,
"c": 7.673097133636475,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 19
|
TeO2
|
general_inorganic
| false
| null | 2.978
| 0.000839
| -1.494221
| false
|
[
"oxide"
] | null |
mp-561664
|
[
"F",
"Te"
] |
[
52,
52,
52,
52,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20
| 2
|
[
[
0.1471325308084488,
0.9979345202445984,
0.6216318607330322
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[
0.3528674840927124,
0.002065500011667609,
0.12163188308477402
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0.6471325159072876,
0.5020654797554016,
0.3783681094646454
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0.8528674840927124,
0.497934490442276,
0.8783681392669678
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[
0.7102187275886536,
0.23352505266666412,
0.9430317878723145
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0.06078343838453293,
0.8622628450393677,
0.04395617917180061
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0.5607834458351135,
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0.4130285680294037,
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0.24856434762477875
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0.14945748448371887,
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0.2828991115093231
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0.35054251551628113,
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0.7828990817070007
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0.6494575142860413,
0.4593857526779175,
0.7171009182929993
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0.4392165541648865,
0.13773715496063232,
0.5439561605453491
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0.08697143197059631,
0.29597240686416626,
0.7485643625259399
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0.8505424857139587,
0.5406142473220825,
0.21710090339183807
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0.9392165541648865,
0.3622628450393677,
0.4560438096523285
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0.28978127241134644,
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0.5569682121276855
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0.5869714021682739,
0.20402759313583374,
0.25143563747406006
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[
0.7897812724113464,
0.7664749622344971,
0.44303175806999207
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[
0.9130285978317261,
0.7959724068641663,
0.7514356374740601
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[
0.21021872758865356,
0.2664749324321747,
0.05696823075413704
]
] |
{
"a": 5.272439002990723,
"b": 6.1909613609313965,
"c": 9.317123413085938,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 19
|
TeF4
|
general_inorganic
| false
| null | 4.0186
| 0
| -2.216336
| false
|
[
"halide"
] | null |
mp-562054
|
[
"O",
"Xe"
] |
[
54,
54,
54,
54,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 2
|
[
[
0.7829520106315613,
0.43992000818252563,
0.34786999225616455
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[
0.21704800426959991,
0.9399200081825256,
0.15212999284267426
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0.7170479893684387,
0.5600799918174744,
0.8478699922561646
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[
0.2829520106315613,
0.06007999926805496,
0.6521300077438354
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0.4161669909954071,
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0.09840799868106842
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0.6096670031547546,
0.6417350172996521,
0.06101100146770477
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0.9161670207977295,
0.3237000107765198,
0.9015920162200928
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0.5746430158615112,
0.9499499797821045,
0.7427089810371399
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0.07464300096035004,
0.5500500202178955,
0.2572909891605377
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[
0.39033299684524536,
0.1417350023984909,
0.4389890134334564
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0.5838329792022705,
0.6762999892234802,
0.4015919864177704
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[
0.42535701394081116,
0.4499500095844269,
0.7572910189628601
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[
0.8903329968452454,
0.3582650125026703,
0.561011016368866
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[
0.9253569841384888,
0.050050001591444016,
0.2427089959383011
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[
0.0838330015540123,
0.8237000107765198,
0.5984079837799072
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[
0.10966700315475464,
0.8582649827003479,
0.938988983631134
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] |
{
"a": 5.531314849853516,
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"c": 8.250162124633789,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 19
|
XeO3
|
general_inorganic
| false
| null | 2.1312
| 0.956763
| 0.956763
| false
|
[
"oxide"
] | null |
mp-573514
|
[
"Sb",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
51,
51,
51,
51,
51,
51,
51,
51
] | 16
| 2
|
[
[
0.5925024151802063,
0.8950231671333313,
0.5836210250854492
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[
0.8251752257347107,
0.3366330564022064,
0.7170721292495728
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0.28292787075042725
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0.09250239282846451,
0.6049768328666687,
0.4163789749145508
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0.9074975848197937,
0.1049768477678299,
0.08362103253602982
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0.1748247742652893,
0.8366330862045288,
0.7829278707504272
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0.6748247742652893,
0.6633669137954712,
0.21707211434841156
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0.5891337394714355,
0.4334983825683594,
0.4699687361717224
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0.08913371711969376,
0.06650163233280182,
0.5300312638282776
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[
0.6758123636245728,
0.8237562775611877,
0.8866136074066162
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[
0.41086629033088684,
0.9334983825683594,
0.030031250789761543
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[
0.32418763637542725,
0.32375624775886536,
0.6133863925933838
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[
0.8241876363754272,
0.17624375224113464,
0.3866136074066162
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[
0.9108662605285645,
0.5665016174316406,
0.9699687361717224
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[
0.17581236362457275,
0.6762437224388123,
0.1133863776922226
]
] |
{
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"c": 13.460583686828613,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 19
|
CsSb
|
general_inorganic
| false
| null | 0.5558
| 0
| -0.595108
| false
| null | null |
mp-616407
|
[
"N",
"O"
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
[
0.0987429991364479,
0.6411550045013428,
0.6259679794311523
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[
0.5987430214881897,
0.8588449954986572,
0.37403199076652527
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0.9280210137367249,
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0.9012569785118103,
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0.5719789862632751,
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0.8440470099449158
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0.026345999911427498,
0.7661929726600647,
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0.007602000143378973,
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0.9736539721488953,
0.2661930024623871,
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0.44422098994255066,
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0.9923980236053467,
0.5864700078964233,
0.5086429715156555
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[
0.47365400195121765,
0.23380699753761292,
0.21925599873065948
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0.5263460278511047,
0.7338070273399353,
0.2807439863681793
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[
0.4923979938030243,
0.9135299921035767,
0.4913569986820221
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[
0.555778980255127,
0.8882960081100464,
0.9431449770927429
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[
0.944221019744873,
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0.4431450068950653
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[
0.5076019763946533,
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0.00864300038665533
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[
0.055778998881578445,
0.6117039918899536,
0.05685500055551529
]
] |
{
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"c": 8.776562690734863,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 19
|
N2O3
|
general_inorganic
| false
| null | 0.9366
| 0.17299
| -0.444127
| false
|
[
"oxide"
] | null |
mp-620372
|
[
"Se",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28
| 2
|
[
[
0.5858247876167297,
0.24273726344108582,
0.6612945795059204
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[
0.619978666305542,
0.41527754068374634,
0.009499650448560715
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[
0.9141752123832703,
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[
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0.5847224593162537,
0.5094996690750122
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[
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0.380021333694458,
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[
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0.08582478761672974,
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0.338705450296402
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0.900788426399231,
0.07947412133216858,
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0.427338570356369,
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[
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0.7019482851028442
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0.9611856341362,
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0.7980517148971558
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[
0.25478944182395935,
0.3580254316329956,
0.15062761306762695
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0.07266143709421158,
0.13373608887195587,
0.6257507801055908
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0.5641420483589172,
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0.5388143658638,
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0.5726614594459534,
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[
0.09921157360076904,
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[
0.599211573600769,
0.9205259084701538,
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0.3394230008125305
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[
0.7547894716262817,
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[
0.9273385405540466,
0.6337360739707947,
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[
0.7452105283737183,
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0.43585798144340515,
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0.8394230008125305
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[
0.24521055817604065,
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0.650627613067627
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[
0.40078842639923096,
0.4205258786678314,
0.4814961552619934
]
] |
{
"a": 6.955077171325684,
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"c": 18.40915870666504,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 19
|
Rb2Se5
|
general_inorganic
| false
| null | 0.8361
| 0.190124
| -0.581436
| false
| null | null |
mp-643432
|
[
"H",
"N"
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
7,
7
] | 16
| 2
|
[
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0.12775741517543793,
0.4831550717353821,
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0.8722425699234009,
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[
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[
0.987826406955719,
0.0051039899699389935,
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[
0.512173593044281,
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0.11044012755155563
],
[
0.4878264367580414,
0.4948960244655609,
0.38955986499786377
]
] |
{
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"c": 5.805126190185547,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 19
|
H3N
|
general_inorganic
| false
| null | 4.4529
| 0.003827
| -0.345092
| false
| null | null |
mp-685014
|
[
"Br",
"In"
] |
[
49,
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49,
49,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 80
| 2
|
[
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[
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0.9393020272254944,
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[
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[
0.10310500115156174,
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[
0.13357199728488922,
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0.6647509932518005
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[
0.1393209993839264,
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0.8309040069580078
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[
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[
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[
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[
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[
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{
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}
| 19
|
In2Br3
|
general_inorganic
| false
| null | 2.0644
| 0
| -1.068963
| false
|
[
"halide"
] | null |
mp-713
|
[
"K",
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[
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33,
33,
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33,
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33,
33,
33
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| 2
|
[
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{
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| 19
|
KAs
|
general_inorganic
| false
| null | 0.6695
| 0
| -0.437546
| false
| null | null |
mp-734430
|
[
"O",
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[
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| 2
|
[
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{
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| 19
|
SeO3
|
general_inorganic
| false
| null | 2.1966
| 0.166847
| -0.727458
| false
|
[
"oxide"
] | null |
mp-734819
|
[
"F",
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| 2
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[
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[
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] |
{
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}
| 19
|
SbF6
|
hard_negative
| false
| null | 0
| 0.064707
| -2.188723
| true
|
[
"halide",
"metallic"
] | null |
mp-7440
|
[
"Na",
"P"
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[
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11,
11,
11,
11,
11,
11,
11,
15,
15,
15,
15,
15,
15,
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15
] | 16
| 2
|
[
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0.3457413911819458,
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[
0.15311062335968018,
0.6793688535690308,
0.11658965051174164
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] |
{
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"c": 10.053715705871582,
"alpha": 90,
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}
| 19
|
NaP
|
general_inorganic
| false
| null | 0.8684
| 0
| -0.499863
| false
| null | null |
mp-7444
|
[
"Rb",
"Sb"
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[
37,
37,
37,
37,
37,
37,
37,
37,
51,
51,
51,
51,
51,
51,
51,
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] | 16
| 2
|
[
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{
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}
| 19
|
RbSb
|
general_inorganic
| false
| null | 0.5423
| 0.001018
| -0.514118
| false
| null | null |
mp-7456
|
[
"F",
"Sn"
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[
50,
50,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9
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| 2
|
[
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}
| 19
|
SnF2
|
general_inorganic
| false
| null | 3.2629
| 0.005287
| -2.37067
| false
|
[
"halide"
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mp-7595
|
[
"F",
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[
32,
32,
32,
32,
9,
9,
9,
9,
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| 2
|
[
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{
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}
| 19
|
GeF2
|
general_inorganic
| false
| null | 4.0597
| 0.006356
| -2.15415
| false
|
[
"halide"
] | null |
mp-765621
|
[
"F",
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[
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9,
9,
9,
9,
9,
9,
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9,
9,
9,
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9
] | 24
| 2
|
[
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}
| 19
|
VF5
|
general_inorganic
| false
| null | 3.0907
| 0.007154
| -2.833872
| false
|
[
"halide"
] | null |
mp-776160
|
[
"O",
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[
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8,
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8
] | 28
| 2
|
[
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| 19
|
Cr2O5
|
general_inorganic
| false
| null | 0.516
| 0.057399
| -1.72246
| false
|
[
"oxide"
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mp-776896
|
[
"O",
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[
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| 2
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[
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| 19
|
Nb2O5
|
general_inorganic
| false
| null | 2.5226
| 0.059221
| -2.974984
| false
|
[
"oxide"
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mp-1181500
|
[
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| 2
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[
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| 190
|
Dy3Ge5
|
hard_negative
| false
| null | 0
| 0.002114
| -0.777343
| true
|
[
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mp-1187292
|
[
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[
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32,
32,
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| 2
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| 190
|
Tb3Ge5
|
hard_negative
| false
| null | 0
| 0.001611
| -0.795284
| true
|
[
"metallic"
] | null |
mp-2779
|
[
"S",
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] | 24
| 2
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],
[
0.3217189908027649,
0.9274910092353821,
0.37897399067878723
],
[
0.07250899821519852,
0.3942280113697052,
0.37897399067878723
],
[
0.9274910092353821,
0.3217189908027649,
0.8789740204811096
],
[
0.3942280113697052,
0.07250899821519852,
0.6210259795188904
],
[
0.6057720184326172,
0.6782810091972351,
0.37897399067878723
],
[
0.3942280113697052,
0.07250899821519852,
0.8789740204811096
],
[
0.6624929904937744,
0.001715000020340085,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.4746290147304535
],
[
0.3333333432674408,
0.6666666865348816,
0.9746289849281311
],
[
0.3392220139503479,
0.3375070095062256,
0.75
],
[
0.9982849955558777,
0.6607779860496521,
0.75
],
[
0.3375070095062256,
0.3392220139503479,
0.25
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.025371000170707703
],
[
0.3333333432674408,
0.6666666865348816,
0.5253710150718689
],
[
0.6607779860496521,
0.9982849955558777,
0.25
],
[
0,
0,
0
],
[
0.001715000020340085,
0.6624929904937744,
0.25
]
] |
{
"a": 5.895939350128174,
"b": 5.895939350128174,
"c": 11.420514106750488,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 190
|
FeS
|
hard_negative
| false
| null | 0
| 0.299532
| -0.457909
| true
|
[
"sulfide",
"metallic"
] | null |
mp-30650
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31,
31,
31
] | 18
| 2
|
[
[
0.02366555668413639,
0.6254806518554688,
0.75
],
[
0.37451931834220886,
0.3981848955154419,
0.75
],
[
0.6018151044845581,
0.9763344526290894,
0.75
],
[
0.9763344526290894,
0.6018151044845581,
0.25
],
[
0.3981848955154419,
0.37451931834220886,
0.25
],
[
0.6254806518554688,
0.02366555668413639,
0.25
],
[
0.2721957862377167,
0,
0
],
[
0.7278041839599609,
0.7278041839599609,
0.5
],
[
0,
0.2721957862377167,
0.5
],
[
0,
0.2721957862377167,
0
],
[
0.7278041839599609,
0.7278041839599609,
0
],
[
0.2721957862377167,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5363421440124512
],
[
0.6666666865348816,
0.3333333432674408,
0.9636578559875488
],
[
0.3333333432674408,
0.6666666865348816,
0.46365782618522644
],
[
0.3333333432674408,
0.6666666865348816,
0.036342158913612366
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 7.648648262023926,
"b": 7.648648262023926,
"c": 6.983072757720947,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 190
|
Mg2Ga
|
hard_negative
| false
| null | 0
| 0
| -0.116661
| true
|
[
"metallic"
] | null |
mp-569320
|
[
"Ge",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
[
0.3328719139099121,
0,
0
],
[
0.3328719139099121,
0,
0.5
],
[
0,
0.3328719139099121,
0.5
],
[
0,
0.3328719139099121,
0
],
[
0.6671280860900879,
0.6671280860900879,
0
],
[
0.6671280860900879,
0.6671280860900879,
0.5
],
[
0.3886784315109253,
0.3297305405139923,
0.25
],
[
0.6702694892883301,
0.05894789844751358,
0.25
],
[
0.9410520792007446,
0.6113215684890747,
0.25
],
[
0.6113215684890747,
0.9410520792007446,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.05894789844751358,
0.6702694892883301,
0.75
],
[
0.3297305405139923,
0.3886784315109253,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.75
]
] |
{
"a": 6.99359130859375,
"b": 6.99359130859375,
"c": 8.504313468933105,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 190
|
Sm3Ge5
|
hard_negative
| false
| null | 0
| 0.000201
| -0.743529
| true
|
[
"metallic"
] | null |
mp-849689
|
[
"O",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.3272320032119751,
0.9931169748306274,
0.12481100112199783
],
[
0.3272320032119751,
0.9931169748306274,
0.37518900632858276
],
[
0.006883000023663044,
0.33411499857902527,
0.12481100112199783
],
[
0.006883000023663044,
0.33411499857902527,
0.37518900632858276
],
[
0.6658849716186523,
0.6727679967880249,
0.12481100112199783
],
[
0.6658849716186523,
0.6727679967880249,
0.37518900632858276
],
[
0.33411499857902527,
0.006883000023663044,
0.6248109936714172
],
[
0.33411499857902527,
0.006883000023663044,
0.8751890063285828
],
[
0.6727679967880249,
0.6658849716186523,
0.6248109936714172
],
[
0.6727679967880249,
0.6658849716186523,
0.8751890063285828
],
[
0.9931169748306274,
0.3272320032119751,
0.8751890063285828
],
[
0.9931169748306274,
0.3272320032119751,
0.6248109936714172
],
[
0.9887599945068359,
0.664946973323822,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5144709944725037
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.9855290055274963
],
[
0.3350529968738556,
0.32381299138069153,
0.75
],
[
0.6761869788169861,
0.011239999905228615,
0.75
],
[
0.32381299138069153,
0.3350529968738556,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.01447100006043911
],
[
0.6666666865348816,
0.3333333432674408,
0.48552900552749634
],
[
0.011239999905228615,
0.6761869788169861,
0.25
],
[
0.664946973323822,
0.9887599945068359,
0.25
]
] |
{
"a": 5.307862758636475,
"b": 5.307862758636475,
"c": 10.604470252990723,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 190
|
FeO
|
general_inorganic
| false
| null | 1.161
| 0.103799
| -1.37772
| false
|
[
"oxide"
] | null |
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