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-2740066
|
[
"O",
"Co"
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
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,
8,
8,
8,
8,
8,
8,
8,
8
] | 110
| 2
|
[
[
0.6272740960121155,
0.8747224807739258,
0.93731290102005
],
[
0.624064028263092,
0.624064028263092,
0.8124915361404419
],
[
0.5,
0.5,
0
],
[
0.37392815947532654,
0.6260718703269958,
0.6864984035491943
],
[
0.37593597173690796,
0.37593597173690796,
0.8124915361404419
],
[
0.12527750432491302,
0.3727259337902069,
0.93731290102005
],
[
0,
0.5,
0.75
],
[
0.8727259039878845,
0.3747224807739258,
0.56268709897995
],
[
0.12607184052467346,
0.12607184052467346,
0.8135015964508057
],
[
0.875935971736908,
0.12406402826309204,
0.6875084638595581
],
[
0.6260718703269958,
0.37392815947532654,
0.6864984035491943
],
[
0.24644534289836884,
0.75355464220047,
0.8769626021385193
],
[
0.8739281296730042,
0.8739281296730042,
0.8135015964508057
],
[
0.6252775192260742,
0.12727408111095428,
0.56268709897995
],
[
0.5,
0,
0.75
],
[
0.8747224807739258,
0.6272740960121155,
0.93731290102005
],
[
0.3747224807739258,
0.8727259039878845,
0.56268709897995
],
[
0.12406402826309204,
0.875935971736908,
0.6875084638595581
],
[
0.75355464220047,
0.24644534289836884,
0.8769626021385193
],
[
0.12727408111095428,
0.6252775192260742,
0.56268709897995
],
[
0.3727259337902069,
0.12527750432491302,
0.93731290102005
],
[
0.25355464220046997,
0.25355464220046997,
0.6230373978614807
],
[
0.74644535779953,
0.74644535779953,
0.6230373978614807
],
[
0.12727408111095428,
0.3747224807739258,
0.43731290102005005
],
[
0.12406402826309204,
0.12406402826309204,
0.3124915361404419
],
[
0,
0,
0.5
],
[
0.8739281296730042,
0.12607184052467346,
0.18649840354919434
],
[
0.875935971736908,
0.875935971736908,
0.3124915361404419
],
[
0.6252775192260742,
0.8727259039878845,
0.43731290102005005
],
[
0.5,
0,
0.25
],
[
0.3727259337902069,
0.8747224807739258,
0.06268709897994995
],
[
0.6260718703269958,
0.6260718703269958,
0.31350159645080566
],
[
0.37593597173690796,
0.624064028263092,
0.1875084638595581
],
[
0.12607184052467346,
0.8739281296730042,
0.18649840354919434
],
[
0.74644535779953,
0.25355464220046997,
0.3769626319408417
],
[
0.37392815947532654,
0.37392815947532654,
0.31350159645080566
],
[
0.12527750432491302,
0.6272740960121155,
0.06268709897994995
],
[
0,
0.5,
0.25
],
[
0.3747224807739258,
0.12727408111095428,
0.43731290102005005
],
[
0.8747224807739258,
0.3727259337902069,
0.06268709897994995
],
[
0.624064028263092,
0.37593597173690796,
0.1875084638595581
],
[
0.25355464220046997,
0.74644535779953,
0.3769626319408417
],
[
0.6272740960121155,
0.12527750432491302,
0.06268709897994995
],
[
0.8727259039878845,
0.6252775192260742,
0.43731290102005005
],
[
0.75355464220047,
0.75355464220047,
0.12303738296031952
],
[
0.24644534289836884,
0.24644534289836884,
0.12303738296031952
],
[
0.6367396712303162,
0.8615164756774902,
0.8183378577232361
],
[
0.6117728352546692,
0.6117728352546692,
0.6938673853874207
],
[
0.3865314722061157,
0.6134685277938843,
0.8077627420425415
],
[
0.3882271945476532,
0.3882271945476532,
0.6938673853874207
],
[
0.13673967123031616,
0.6384835243225098,
0.6816621422767639
],
[
0.6137471795082092,
0.8883088827133179,
0.056003134697675705
],
[
0.13848349452018738,
0.36326032876968384,
0.8183378577232361
],
[
0.38625282049179077,
0.11169114708900452,
0.056003134697675705
],
[
0.38625282049179077,
0.8883088827133179,
0.9439968466758728
],
[
0.11346852779388428,
0.11346852779388428,
0.6922372579574585
],
[
0.8632603287696838,
0.3615165054798126,
0.6816621422767639
],
[
0.6415488719940186,
0.35845112800598145,
0.570785641670227
],
[
0.8628436326980591,
0.1371563822031021,
0.5687865018844604
],
[
0.8882271647453308,
0.1117728129029274,
0.8061326146125793
],
[
0.8865314722061157,
0.8865314722061157,
0.6922372579574585
],
[
0.6384835243225098,
0.13673967123031616,
0.6816621422767639
],
[
0.11169114708900452,
0.6137471795082092,
0.9439968466758728
],
[
0.8584511280059814,
0.8584511280059814,
0.929214358329773
],
[
0.11169114708900452,
0.38625282049179077,
0.056003134697675705
],
[
0.8615164756774902,
0.6367396712303162,
0.8183378577232361
],
[
0.8883088827133179,
0.6137471795082092,
0.056003134697675705
],
[
0.8883088827133179,
0.38625282049179077,
0.9439968466758728
],
[
0.6371563673019409,
0.6371563673019409,
0.9312134981155396
],
[
0.3615165054798126,
0.8632603287696838,
0.6816621422767639
],
[
0.35845112800598145,
0.6415488719940186,
0.570785641670227
],
[
0.6134685277938843,
0.3865314722061157,
0.8077627420425415
],
[
0.1371563822031021,
0.8628436326980591,
0.5687865018844604
],
[
0.6137471795082092,
0.11169114708900452,
0.9439968466758728
],
[
0.3628436326980591,
0.3628436326980591,
0.9312134981155396
],
[
0.36326032876968384,
0.13848349452018738,
0.8183378577232361
],
[
0.14154887199401855,
0.14154887199401855,
0.929214358329773
],
[
0.1117728129029274,
0.8882271647453308,
0.8061326146125793
],
[
0.13673967123031616,
0.3615165054798126,
0.3183378279209137
],
[
0.1117728129029274,
0.1117728129029274,
0.19386740028858185
],
[
0.8865314722061157,
0.11346852779388428,
0.3077627420425415
],
[
0.8882271647453308,
0.8882271647453308,
0.19386740028858185
],
[
0.6367396712303162,
0.13848349452018738,
0.1816621720790863
],
[
0.11374718695878983,
0.3883088529109955,
0.5560031533241272
],
[
0.6384835243225098,
0.8632603287696838,
0.3183378279209137
],
[
0.8862528204917908,
0.6116911172866821,
0.5560031533241272
],
[
0.8862528204917908,
0.3883088529109955,
0.4439968764781952
],
[
0.6134685277938843,
0.6134685277938843,
0.1922372430562973
],
[
0.36326032876968384,
0.8615164756774902,
0.1816621720790863
],
[
0.14154887199401855,
0.8584511280059814,
0.07078566402196884
],
[
0.3628436326980591,
0.6371563673019409,
0.06878653168678284
],
[
0.3882271945476532,
0.6117728352546692,
0.30613261461257935
],
[
0.3865314722061157,
0.3865314722061157,
0.1922372430562973
],
[
0.13848349452018738,
0.6367396712303162,
0.1816621720790863
],
[
0.6116911172866821,
0.11374718695878983,
0.4439968764781952
],
[
0.35845112800598145,
0.35845112800598145,
0.42921432852745056
],
[
0.6116911172866821,
0.8862528204917908,
0.5560031533241272
],
[
0.3615165054798126,
0.13673967123031616,
0.3183378279209137
],
[
0.3883088529109955,
0.11374718695878983,
0.5560031533241272
],
[
0.3883088529109955,
0.8862528204917908,
0.4439968764781952
],
[
0.1371563822031021,
0.1371563822031021,
0.43121346831321716
],
[
0.8615164756774902,
0.36326032876968384,
0.1816621720790863
],
[
0.8584511280059814,
0.14154887199401855,
0.07078566402196884
],
[
0.11346852779388428,
0.8865314722061157,
0.3077627420425415
],
[
0.6371563673019409,
0.3628436326980591,
0.06878653168678284
],
[
0.11374718695878983,
0.6116911172866821,
0.4439968764781952
],
[
0.8628436326980591,
0.8628436326980591,
0.43121346831321716
],
[
0.8632603287696838,
0.6384835243225098,
0.3183378279209137
],
[
0.6415488719940186,
0.6415488719940186,
0.42921432852745056
],
[
0.6117728352546692,
0.3882271945476532,
0.30613261461257935
]
] |
{
"a": 8.027820587158203,
"b": 8.027820587158203,
"c": 16.02662467956543,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 121
|
Co23O32
|
hard_negative
| false
| null | 0
| 0.004435
| -1.332652
| true
|
[
"oxide",
"metallic"
] | null |
mp-2745918
|
[
"Cu",
"I"
] |
[
29,
29,
53,
53,
53,
53,
53,
53,
53,
53
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2556478977203369,
0.2556478977203369,
0.12278462201356888
],
[
0.7443521022796631,
0.7443521022796631,
0.12278462201356888
],
[
0.24435211718082428,
0.7556478977203369,
0.3772153854370117
],
[
0.7556478977203369,
0.24435211718082428,
0.3772153854370117
],
[
0.7556478977203369,
0.7556478977203369,
0.6227846145629883
],
[
0.24435211718082428,
0.24435211718082428,
0.6227846145629883
],
[
0.7443521022796631,
0.2556478977203369,
0.8772153854370117
],
[
0.2556478977203369,
0.7443521022796631,
0.8772153854370117
]
] |
{
"a": 4.961251735687256,
"b": 4.961251735687256,
"c": 14.528922080993652,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 121
|
CuI4
|
hard_negative
| false
| null | 0
| 0.15388
| 0.041182
| true
|
[
"halide",
"metallic"
] | null |
mp-30412
|
[
"Au",
"Pb"
] |
[
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 2
|
[
[
0.5,
0.8577685952186584,
0
],
[
0.6422314047813416,
0,
0.5
],
[
0.35776859521865845,
0,
0.5
],
[
0.5,
0.14223138988018036,
0
],
[
0.0972319021821022,
0.0972319021821022,
0.25484275817871094
],
[
0.4027681052684784,
0.597231924533844,
0.24515724182128906
],
[
0.0972319021821022,
0.902768075466156,
0.7451572418212891
],
[
0.4027681052684784,
0.4027681052684784,
0.7548427581787109
],
[
0.7044559121131897,
0.7044559121131897,
0.27772682905197144
],
[
0.7955440878868103,
0.20445594191551208,
0.22227318584918976
],
[
0.7044559121131897,
0.2955440580844879,
0.7222731709480286
],
[
0.7955440878868103,
0.7955440878868103,
0.7777268290519714
],
[
0,
0.35776859521865845,
0.5
],
[
0.14223138988018036,
0.5,
0
],
[
0.8577685952186584,
0.5,
0
],
[
0,
0.6422314047813416,
0.5
],
[
0.597231924533844,
0.597231924533844,
0.7548427581787109
],
[
0.902768075466156,
0.0972319021821022,
0.7451572418212891
],
[
0.597231924533844,
0.4027681052684784,
0.24515724182128906
],
[
0.902768075466156,
0.902768075466156,
0.25484275817871094
],
[
0.20445594191551208,
0.20445594191551208,
0.7777268290519714
],
[
0.2955440580844879,
0.7044559121131897,
0.7222731709480286
],
[
0.20445594191551208,
0.7955440878868103,
0.22227318584918976
],
[
0.2955440580844879,
0.2955440580844879,
0.27772682905197144
],
[
0.5,
0.7958573698997498,
0.5
],
[
0.7041426301002502,
0,
0
],
[
0.29585736989974976,
0,
0
],
[
0.5,
0.20414263010025024,
0.5
],
[
0,
0.29585736989974976,
0
],
[
0.20414263010025024,
0.5,
0.5
],
[
0.7958573698997498,
0.5,
0.5
],
[
0,
0.7041426301002502,
0
]
] |
{
"a": 12.042407989501953,
"b": 12.042407989501953,
"c": 6.083920478820801,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 121
|
Pb3Au
|
hard_negative
| false
| null | 0
| 0.005084
| -0.061826
| true
|
[
"metallic"
] | null |
mp-30748
|
[
"Zr",
"Ir"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
77,
77,
77,
77,
77,
77,
77,
77
] | 32
| 2
|
[
[
0.7051849961280823,
0.2948150336742401,
0.7449042797088623
],
[
0.7948150038719177,
0.7948150038719177,
0.7550957202911377
],
[
0.7051849961280823,
0.7051849961280823,
0.2550957202911377
],
[
0.7948150038719177,
0.20518498122692108,
0.2449042797088623
],
[
0.5,
0.14612174034118652,
0
],
[
0.6461217403411865,
0,
0.5
],
[
0.3538782596588135,
0,
0.5
],
[
0.5,
0.8538782596588135,
0
],
[
0.09597735852003098,
0.9040226340293884,
0.7385627627372742
],
[
0.4040226340293884,
0.4040226340293884,
0.7614372372627258
],
[
0.09597735852003098,
0.09597735852003098,
0.26143723726272583
],
[
0.4040226340293884,
0.5959773659706116,
0.23856276273727417
],
[
0.20518498122692108,
0.7948150038719177,
0.2449042797088623
],
[
0.2948150336742401,
0.2948150336742401,
0.2550957202911377
],
[
0.20518498122692108,
0.20518498122692108,
0.7550957202911377
],
[
0.2948150336742401,
0.7051849961280823,
0.7449042797088623
],
[
0,
0.6461217403411865,
0.5
],
[
0.14612174034118652,
0.5,
0
],
[
0.8538782596588135,
0.5,
0
],
[
0,
0.3538782596588135,
0.5
],
[
0.5959773659706116,
0.4040226340293884,
0.23856276273727417
],
[
0.9040226340293884,
0.9040226340293884,
0.26143723726272583
],
[
0.5959773659706116,
0.5959773659706116,
0.7614372372627258
],
[
0.9040226340293884,
0.09597735852003098,
0.7385627627372742
],
[
0.5,
0.7922882437705994,
0.5
],
[
0.29228824377059937,
0,
0
],
[
0.7077117562294006,
0,
0
],
[
0.5,
0.20771175622940063,
0.5
],
[
0,
0.29228824377059937,
0
],
[
0.7922882437705994,
0.5,
0.5
],
[
0.20771175622940063,
0.5,
0.5
],
[
0,
0.7077117562294006,
0
]
] |
{
"a": 10.77079963684082,
"b": 10.77079963684082,
"c": 5.738232612609863,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 121
|
Zr3Ir
|
hard_negative
| false
| null | 0
| 0
| -0.59942
| true
|
[
"metallic"
] | null |
mp-32829
|
[
"Cl",
"Cu"
] |
[
29,
29,
17,
17,
17,
17,
17,
17,
17,
17
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.7478225231170654,
0.7478225231170654,
0.369004487991333
],
[
0.25217750668525696,
0.25217750668525696,
0.369004487991333
],
[
0.24782249331474304,
0.7521774768829346,
0.1309954971075058
],
[
0.7521774768829346,
0.24782249331474304,
0.1309954971075058
],
[
0.24782249331474304,
0.24782249331474304,
0.869004487991333
],
[
0.7521774768829346,
0.7521774768829346,
0.869004487991333
],
[
0.7478225231170654,
0.25217750668525696,
0.630995512008667
],
[
0.25217750668525696,
0.7478225231170654,
0.630995512008667
]
] |
{
"a": 4.865126132965088,
"b": 4.865126132965088,
"c": 10.469234466552734,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 121
|
CuCl4
|
hard_negative
| false
| null | 0
| 0.091552
| -0.310464
| true
|
[
"halide",
"metallic"
] | null |
mp-557930
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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
] | 48
| 2
|
[
[
0.9371733069419861,
0.2949373722076416,
0.8182594776153564
],
[
0.0628267154097557,
0.7050626277923584,
0.8182594776153564
],
[
0.2949373722076416,
0.9371733069419861,
0.8182594776153564
],
[
0.7949373722076416,
0.5628266930580139,
0.6817405223846436
],
[
0.2050626128911972,
0.4371732771396637,
0.6817405223846436
],
[
0.7050626277923584,
0.0628267154097557,
0.8182594776153564
],
[
0.5628266930580139,
0.7949373722076416,
0.6817405223846436
],
[
0.4371732771396637,
0.2050626128911972,
0.6817405223846436
],
[
0.4371732771396637,
0.7949373722076416,
0.31825947761535645
],
[
0.5628266930580139,
0.2050626128911972,
0.31825947761535645
],
[
0.7949373722076416,
0.4371732771396637,
0.31825947761535645
],
[
0.2949373722076416,
0.0628267154097557,
0.18174052238464355
],
[
0.7050626277923584,
0.9371733069419861,
0.18174052238464355
],
[
0.2050626128911972,
0.5628266930580139,
0.31825947761535645
],
[
0.0628267154097557,
0.2949373722076416,
0.18174052238464355
],
[
0.9371733069419861,
0.7050626277923584,
0.18174052238464355
],
[
0.28333306312561035,
0,
0
],
[
0.1454065442085266,
0.8545934557914734,
0.7713421583175659
],
[
0.8230993747711182,
0.4302395284175873,
0.8075855374336243
],
[
0.7166669368743896,
0,
0
],
[
0.8545934557914734,
0.1454065442085266,
0.7713421583175659
],
[
0.9302395582199097,
0.6769006252288818,
0.6924144625663757
],
[
0.6769006252288818,
0.9302395582199097,
0.6924144625663757
],
[
0.8545934557914734,
0.8545934557914734,
0.2286578267812729
],
[
0.17690065503120422,
0.5697604417800903,
0.8075855374336243
],
[
0,
0.7166669368743896,
0
],
[
0.4302395284175873,
0.8230993747711182,
0.8075855374336243
],
[
0.3230993449687958,
0.06976045668125153,
0.6924144625663757
],
[
0,
0.28333306312561035,
0
],
[
0.06976045668125153,
0.3230993449687958,
0.6924144625663757
],
[
0.6454065442085266,
0.6454065442085266,
0.7286578416824341
],
[
0.5697604417800903,
0.17690065503120422,
0.8075855374336243
],
[
0.7833330631256104,
0.5,
0.5
],
[
0.6454065442085266,
0.3545934557914734,
0.2713421583175659
],
[
0.3230993449687958,
0.9302395582199097,
0.30758556723594666
],
[
0.21666692197322845,
0.5,
0.5
],
[
0.3545934557914734,
0.6454065442085266,
0.2713421583175659
],
[
0.4302395284175873,
0.17690065503120422,
0.19241443276405334
],
[
0.17690065503120422,
0.4302395284175873,
0.19241443276405334
],
[
0.3545934557914734,
0.3545934557914734,
0.7286578416824341
],
[
0.6769006252288818,
0.06976045668125153,
0.30758556723594666
],
[
0.5,
0.21666692197322845,
0.5
],
[
0.9302395582199097,
0.3230993449687958,
0.30758556723594666
],
[
0.8230993747711182,
0.5697604417800903,
0.19241443276405334
],
[
0.5,
0.7833330631256104,
0.5
],
[
0.5697604417800903,
0.8230993747711182,
0.19241443276405334
],
[
0.1454065442085266,
0.1454065442085266,
0.2286578267812729
],
[
0.06976045668125153,
0.6769006252288818,
0.30758556723594666
]
] |
{
"a": 9.159602165222168,
"b": 9.159602165222168,
"c": 8.231157302856445,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 121
|
SiO2
|
general_inorganic
| false
| null | 5.8743
| 0.031989
| -3.240842
| false
|
[
"oxide",
"silicate"
] | null |
mp-582055
|
[
"Ni",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 46
| 2
|
[
[
0.6960086226463318,
0.3039914071559906,
0.3972288966178894
],
[
0.3039914071559906,
0.6960086226463318,
0.3972288966178894
],
[
0.8039913773536682,
0.8039913773536682,
0.10277111828327179
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.1960085928440094,
0.1960085928440094,
0.10277111828327179
],
[
0,
0.5,
0.25
],
[
0.1960085928440094,
0.8039913773536682,
0.8972288966178894
],
[
0.8039913773536682,
0.1960085928440094,
0.8972288966178894
],
[
0.3039914071559906,
0.3039914071559906,
0.6027711033821106
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0.6960086226463318,
0.6960086226463318,
0.6027711033821106
],
[
0.5,
0,
0.75
],
[
0.11806094646453857,
0.11806094646453857,
0.3152502477169037
],
[
0.6167750954627991,
0.13128522038459778,
0.06557926535606384
],
[
0.8687148094177246,
0.38322487473487854,
0.06557926535606384
],
[
0.8819390535354614,
0.8819390535354614,
0.3152502477169037
],
[
0.8832249045372009,
0.6312851905822754,
0.43442073464393616
],
[
0.6381427049636841,
0.6381427049636841,
0.30111297965049744
],
[
0.6180609464645386,
0.3819390535354614,
0.1847497671842575
],
[
0.6312851905822754,
0.8832249045372009,
0.43442073464393616
],
[
0.8618572950363159,
0.1381426751613617,
0.19888702034950256
],
[
0.3618573248386383,
0.3618573248386383,
0.30111297965049744
],
[
0.3819390535354614,
0.6180609464645386,
0.1847497671842575
],
[
0.3687147796154022,
0.11677511781454086,
0.43442073464393616
],
[
0.11677511781454086,
0.3687147796154022,
0.43442073464393616
],
[
0.13128522038459778,
0.6167750954627991,
0.06557926535606384
],
[
0.1381426751613617,
0.8618572950363159,
0.19888702034950256
],
[
0.38322487473487854,
0.8687148094177246,
0.06557926535606384
],
[
0.6180609464645386,
0.6180609464645386,
0.8152502179145813
],
[
0.11677511781454086,
0.6312851905822754,
0.5655792355537415
],
[
0.3687147796154022,
0.8832249045372009,
0.5655792355537415
],
[
0.3819390535354614,
0.3819390535354614,
0.8152502179145813
],
[
0.38322487473487854,
0.13128522038459778,
0.9344207644462585
],
[
0.1381426751613617,
0.1381426751613617,
0.801112949848175
],
[
0.11806094646453857,
0.8819390535354614,
0.6847497820854187
],
[
0.13128522038459778,
0.38322487473487854,
0.9344207644462585
],
[
0.3618573248386383,
0.6381427049636841,
0.698887050151825
],
[
0.8618572950363159,
0.8618572950363159,
0.801112949848175
],
[
0.8819390535354614,
0.11806094646453857,
0.6847497820854187
],
[
0.8687148094177246,
0.6167750954627991,
0.9344207644462585
],
[
0.6167750954627991,
0.8687148094177246,
0.9344207644462585
],
[
0.6312851905822754,
0.11677511781454086,
0.5655792355537415
],
[
0.6381427049636841,
0.3618573248386383,
0.698887050151825
],
[
0.8832249045372009,
0.3687147796154022,
0.5655792355537415
]
] |
{
"a": 7.266422748565674,
"b": 7.266422748565674,
"c": 14.356746673583984,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 121
|
La7Ni16
|
hard_negative
| false
| null | 0
| 0
| -0.34517
| true
|
[
"metallic"
] | null |
mp-757852
|
[
"O",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
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
] | 82
| 2
|
[
[
0.3741680085659027,
0.3741680085659027,
0.12077900022268295
],
[
0.36946049332618713,
0.36946049332618713,
0.6136454939842224
],
[
0.13011999428272247,
0.6299700140953064,
0.13307300209999084
],
[
0.6299700140953064,
0.13011999428272247,
0.13307300209999084
],
[
0.6305394768714905,
0.36946049332618713,
0.3863545060157776
],
[
0.36946049332618713,
0.6305394768714905,
0.3863545060157776
],
[
0.8741679787635803,
0.12583200633525848,
0.37922099232673645
],
[
0.12583200633525848,
0.8741679787635803,
0.37922099232673645
],
[
0.3700299859046936,
0.8698800206184387,
0.13307300209999084
],
[
0.8698800206184387,
0.3700299859046936,
0.13307300209999084
],
[
0.12583200633525848,
0.12583200633525848,
0.6207789778709412
],
[
0.13053950667381287,
0.13053950667381287,
0.11364550143480301
],
[
0.6301199793815613,
0.8700299859046936,
0.36692699790000916
],
[
0.1299699991941452,
0.36987999081611633,
0.36692699790000916
],
[
0.8700299859046936,
0.6301199793815613,
0.36692699790000916
],
[
0.36987999081611633,
0.1299699991941452,
0.36692699790000916
],
[
0.8741679787635803,
0.8741679787635803,
0.6207789778709412
],
[
0.8694605231285095,
0.8694605231285095,
0.11364550143480301
],
[
0.6301199793815613,
0.1299699991941452,
0.6330729722976685
],
[
0.1299699991941452,
0.6301199793815613,
0.6330729722976685
],
[
0.13053950667381287,
0.8694605231285095,
0.8863545060157776
],
[
0.8694605231285095,
0.13053950667381287,
0.8863545060157776
],
[
0.3741680085659027,
0.6258320212364197,
0.8792210221290588
],
[
0.6258320212364197,
0.3741680085659027,
0.8792210221290588
],
[
0.8700299859046936,
0.36987999081611633,
0.6330729722976685
],
[
0.36987999081611633,
0.8700299859046936,
0.6330729722976685
],
[
0.6258320212364197,
0.6258320212364197,
0.12077900022268295
],
[
0.6305394768714905,
0.6305394768714905,
0.6136454939842224
],
[
0.13011999428272247,
0.3700299859046936,
0.8669270277023315
],
[
0.6299700140953064,
0.8698800206184387,
0.8669270277023315
],
[
0.3700299859046936,
0.13011999428272247,
0.8669270277023315
],
[
0.8698800206184387,
0.6299700140953064,
0.8669270277023315
],
[
0.5,
0.20204199850559235,
0
],
[
0.20204199850559235,
0.5,
0
],
[
0,
0.7079970240592957,
0
],
[
0.7079970240592957,
0,
0
],
[
0.29678499698638916,
0.5027980208396912,
0.2509689927101135
],
[
0.4972020089626312,
0.29678499698638916,
0.7490310072898865
],
[
0.5027980208396912,
0.29678499698638916,
0.2509689927101135
],
[
0.29678499698638916,
0.4972020089626312,
0.7490310072898865
],
[
0.7555819749832153,
0.24441799521446228,
0.28936201333999634
],
[
0.24441799521446228,
0.7555819749832153,
0.28936201333999634
],
[
0.24741549789905548,
0.7525845170021057,
0.5436455011367798
],
[
0.7525845170021057,
0.24741549789905548,
0.5436455011367798
],
[
0,
0,
0
],
[
0.0027979998849332333,
0.20321500301361084,
0.24903100728988647
],
[
0.9972019791603088,
0.20321500301361084,
0.7509689927101135
],
[
0.20321500301361084,
0.0027979998849332333,
0.24903100728988647
],
[
0.20321500301361084,
0.9972019791603088,
0.7509689927101135
],
[
0.29795798659324646,
0,
0.5
],
[
0,
0.29200300574302673,
0
],
[
0.29200300574302673,
0,
0
],
[
0,
0.29795798659324646,
0.5
],
[
0.2525844871997833,
0.2525844871997833,
0.9563544988632202
],
[
0.24741549789905548,
0.24741549789905548,
0.4563544988632202
],
[
0.2555820047855377,
0.2555820047855377,
0.21063800156116486
],
[
0.24441799521446228,
0.24441799521446228,
0.7106379866600037
],
[
0,
0.7020419836044312,
0.5
],
[
0.7020419836044312,
0,
0.5
],
[
0.5,
0.20799699425697327,
0.5
],
[
0.20799699425697327,
0.5,
0.5
],
[
0.7967849969863892,
0.0027979998849332333,
0.7509689927101135
],
[
0.9972019791603088,
0.7967849969863892,
0.24903100728988647
],
[
0.0027979998849332333,
0.7967849969863892,
0.7509689927101135
],
[
0.7967849969863892,
0.9972019791603088,
0.24903100728988647
],
[
0.2555820047855377,
0.7444180250167847,
0.7893620133399963
],
[
0.7444180250167847,
0.2555820047855377,
0.7893620133399963
],
[
0.7474154829978943,
0.2525844871997833,
0.043645501136779785
],
[
0.2525844871997833,
0.7474154829978943,
0.043645501136779785
],
[
0.5,
0.5,
0.5
],
[
0.5027980208396912,
0.7032150030136108,
0.7490310072898865
],
[
0.4972020089626312,
0.7032150030136108,
0.2509689927101135
],
[
0.7032150030136108,
0.5027980208396912,
0.7490310072898865
],
[
0.7032150030136108,
0.4972020089626312,
0.2509689927101135
],
[
0.7979580163955688,
0.5,
0
],
[
0.5,
0.7920029759407043,
0.5
],
[
0.7920029759407043,
0.5,
0.5
],
[
0.5,
0.7979580163955688,
0
],
[
0.7525845170021057,
0.7525845170021057,
0.4563544988632202
],
[
0.7474154829978943,
0.7474154829978943,
0.9563544988632202
],
[
0.7555819749832153,
0.7555819749832153,
0.7106379866600037
],
[
0.7444180250167847,
0.7444180250167847,
0.21063800156116486
]
] |
{
"a": 11.13216781616211,
"b": 11.13216781616211,
"c": 11.239188194274902,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 121
|
Bi16O25
|
hard_negative
| false
| null | 0
| 0.049392
| -1.572878
| true
|
[
"oxide",
"metallic"
] | null |
mp-7945
|
[
"S",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | 32
| 2
|
[
[
0.79991215467453,
0.79991215467453,
0.7590427398681641
],
[
0.20008783042430878,
0.79991215467453,
0.24095727503299713
],
[
0.79991215467453,
0.20008783042430878,
0.24095727503299713
],
[
0.20008783042430878,
0.20008783042430878,
0.7590427398681641
],
[
0.5,
0.14255334436893463,
0
],
[
0.3574466407299042,
0,
0.5
],
[
0.6425533294677734,
0,
0.5
],
[
0.5,
0.8574466705322266,
0
],
[
0.591269850730896,
0.591269850730896,
0.7619965672492981
],
[
0.908730149269104,
0.091269850730896,
0.7380034327507019
],
[
0.591269850730896,
0.408730149269104,
0.2380034327507019
],
[
0.908730149269104,
0.908730149269104,
0.2619965672492981
],
[
0.2999121844768524,
0.2999121844768524,
0.25904273986816406
],
[
0.70008784532547,
0.2999121844768524,
0.7409572601318359
],
[
0.2999121844768524,
0.70008784532547,
0.7409572601318359
],
[
0.70008784532547,
0.70008784532547,
0.25904273986816406
],
[
0,
0.6425533294677734,
0.5
],
[
0.8574466705322266,
0.5,
0
],
[
0.14255334436893463,
0.5,
0
],
[
0,
0.3574466407299042,
0.5
],
[
0.091269850730896,
0.091269850730896,
0.2619965672492981
],
[
0.408730149269104,
0.591269850730896,
0.2380034327507019
],
[
0.091269850730896,
0.908730149269104,
0.7380034327507019
],
[
0.408730149269104,
0.408730149269104,
0.7619965672492981
],
[
0.5,
0.7883676290512085,
0.5
],
[
0.7116323709487915,
0,
0
],
[
0.2883676290512085,
0,
0
],
[
0.5,
0.2116323858499527,
0.5
],
[
0,
0.2883676290512085,
0
],
[
0.2116323858499527,
0.5,
0.5
],
[
0.7883676290512085,
0.5,
0.5
],
[
0,
0.7116323709487915,
0
]
] |
{
"a": 9.41011905670166,
"b": 9.41011905670166,
"c": 4.5301690101623535,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 121
|
V3S
|
hard_negative
| false
| null | 0
| 0.012825
| -0.658579
| true
|
[
"sulfide",
"metallic"
] | null |
mp-10074
|
[
"Ge",
"Se"
] |
[
32,
32,
32,
32,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.25,
0.26204320788383484,
0.375
],
[
0.26204320788383484,
0.75,
0.625
],
[
0.7379567623138428,
0.25,
0.625
],
[
0.75,
0.7379567623138428,
0.375
],
[
0.75,
0.7620432376861572,
0.875
],
[
0.7620432376861572,
0.25,
0.125
],
[
0.23795677721500397,
0.75,
0.125
],
[
0.25,
0.23795677721500397,
0.875
]
] |
{
"a": 5.9366302490234375,
"b": 5.9366302490234375,
"c": 9.571308135986328,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
GeSe2
|
general_inorganic
| false
| null | 1.5188
| 0.012494
| -0.566829
| false
| null | null |
mp-1042075
|
[
"S",
"Sb"
] |
[
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.774029016494751,
0.75,
0.125
],
[
0.25,
0.725970983505249,
0.375
],
[
0.22597099840641022,
0.25,
0.125
],
[
0.75,
0.2740289866924286,
0.375
],
[
0.2740289866924286,
0.25,
0.625
],
[
0.75,
0.22597099840641022,
0.875
],
[
0.725970983505249,
0.75,
0.625
],
[
0.25,
0.774029016494751,
0.875
]
] |
{
"a": 6.061429977416992,
"b": 6.061429977416992,
"c": 11.595193862915039,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
SbS2
|
hard_negative
| false
| null | 0
| 0.258535
| 0.019166
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1042086
|
[
"S",
"Mo"
] |
[
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.781607985496521,
0.75,
0.125
],
[
0.25,
0.718392014503479,
0.375
],
[
0.2183919996023178,
0.25,
0.125
],
[
0.75,
0.281607985496521,
0.375
],
[
0.281607985496521,
0.25,
0.625
],
[
0.75,
0.2183919996023178,
0.875
],
[
0.718392014503479,
0.75,
0.625
],
[
0.25,
0.781607985496521,
0.875
]
] |
{
"a": 5.616219997406006,
"b": 5.616219997406006,
"c": 10.304630279541016,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
MoS2
|
hard_negative
| false
| null | 0.0418
| 0.647501
| -0.318642
| false
|
[
"sulfide"
] | null |
mp-1042100
|
[
"S",
"W"
] |
[
74,
74,
74,
74,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.7503949999809265,
0.75,
0.125
],
[
0.25,
0.7496050000190735,
0.375
],
[
0.2496050000190735,
0.25,
0.125
],
[
0.75,
0.2503949999809265,
0.375
],
[
0.2503949999809265,
0.25,
0.625
],
[
0.75,
0.2496050000190735,
0.875
],
[
0.7496050000190735,
0.75,
0.625
],
[
0.25,
0.7503949999809265,
0.875
]
] |
{
"a": 5.390937805175781,
"b": 5.390937805175781,
"c": 9.951919555664062,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
WS2
|
hard_negative
| false
| null | 0
| 0.752943
| -0.130637
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1042106
|
[
"S",
"Co"
] |
[
27,
27,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.7820659875869751,
0.75,
0.125
],
[
0.25,
0.7179340124130249,
0.375
],
[
0.2179339975118637,
0.25,
0.125
],
[
0.75,
0.2820659875869751,
0.375
],
[
0.2820659875869751,
0.25,
0.625
],
[
0.75,
0.2179339975118637,
0.875
],
[
0.7179340124130249,
0.75,
0.625
],
[
0.25,
0.7820659875869751,
0.875
]
] |
{
"a": 5.087155818939209,
"b": 5.087155818939209,
"c": 9.711345672607422,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
CoS2
|
hard_negative
| false
| null | 0
| 0.317422
| -0.137392
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1042111
|
[
"S",
"Cr"
] |
[
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.780318021774292,
0.75,
0.125
],
[
0.25,
0.719681978225708,
0.375
],
[
0.2196819931268692,
0.25,
0.125
],
[
0.75,
0.2803179919719696,
0.375
],
[
0.2803179919719696,
0.25,
0.625
],
[
0.75,
0.2196819931268692,
0.875
],
[
0.719681978225708,
0.75,
0.625
],
[
0.25,
0.780318021774292,
0.875
]
] |
{
"a": 5.423178195953369,
"b": 5.423178195953369,
"c": 9.819124221801758,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
CrS2
|
hard_negative
| false
| null | 0
| 0.187778
| -0.68141
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1042115
|
[
"S",
"Ni"
] |
[
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.7542009949684143,
0.75,
0.125
],
[
0.25,
0.7457990050315857,
0.375
],
[
0.2457990050315857,
0.25,
0.125
],
[
0.75,
0.2542009949684143,
0.375
],
[
0.2542009949684143,
0.25,
0.625
],
[
0.75,
0.2457990050315857,
0.875
],
[
0.7457990050315857,
0.75,
0.625
],
[
0.25,
0.7542009949684143,
0.875
]
] |
{
"a": 5.112624168395996,
"b": 5.112624168395996,
"c": 8.910473823547363,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
NiS2
|
hard_negative
| false
| null | 0
| 0.380393
| -0.211133
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1042127
|
[
"S",
"Bi"
] |
[
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0.25,
0.2661300003528595,
0.375
],
[
0.7661299705505371,
0.25,
0.125
],
[
0.75,
0.7338700294494629,
0.375
],
[
0.2338699996471405,
0.75,
0.125
],
[
0.75,
0.7661299705505371,
0.875
],
[
0.2661300003528595,
0.75,
0.625
],
[
0.25,
0.2338699996471405,
0.875
],
[
0.7338700294494629,
0.25,
0.625
]
] |
{
"a": 6.713627815246582,
"b": 6.713627815246582,
"c": 10.002180099487305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
BiS2
|
hard_negative
| false
| null | 0
| 0.441812
| 0.096299
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1077316
|
[
"C",
"O"
] |
[
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.75,
0.33479800820350647,
0.375
],
[
0.25,
0.6652020215988159,
0.375
],
[
0.6652020215988159,
0.75,
0.625
],
[
0.33479800820350647,
0.25,
0.625
],
[
0.25,
0.8347979784011841,
0.875
],
[
0.75,
0.16520200669765472,
0.875
],
[
0.16520200669765472,
0.25,
0.125
],
[
0.8347979784011841,
0.75,
0.125
]
] |
{
"a": 3.9494540691375732,
"b": 3.9494540691375732,
"c": 6.028116226196289,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
CO2
|
general_inorganic
| false
| null | 7.6546
| 0.44959
| -1.319134
| false
|
[
"oxide"
] | null |
mp-1080260
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0.24320200085639954,
0.75,
0.125
],
[
0.7567980289459229,
0.25,
0.125
],
[
0.75,
0.7432019710540771,
0.375
],
[
0.25,
0.25679799914360046,
0.375
],
[
0.7432019710540771,
0.25,
0.625
],
[
0.25679799914360046,
0.75,
0.625
],
[
0.25,
0.24320200085639954,
0.875
],
[
0.75,
0.7567980289459229,
0.875
]
] |
{
"a": 6.701027870178223,
"b": 6.701027870178223,
"c": 11.34764575958252,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
CeSe2
|
general_inorganic
| false
| null | 0.4827
| 0.529549
| -1.409579
| false
| null | null |
mp-1102681
|
[
"C",
"N"
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 24
| 2
|
[
[
0.75,
0.0570949986577034,
0.125
],
[
0.25,
0.9429050087928772,
0.125
],
[
0.9429050087928772,
0.75,
0.875
],
[
0.0570949986577034,
0.25,
0.875
],
[
0.25,
0.5570949912071228,
0.625
],
[
0.75,
0.4429050087928772,
0.625
],
[
0.4429050087928772,
0.25,
0.375
],
[
0.5570949912071228,
0.75,
0.375
],
[
0.8114244937896729,
0.9310284852981567,
0.7853444814682007
],
[
0.6885755062103271,
0.9310284852981567,
0.46465548872947693
],
[
0.18857550621032715,
0.06897149980068207,
0.7853444814682007
],
[
0.31142449378967285,
0.06897149980068207,
0.46465548872947693
],
[
0.06897149980068207,
0.8114244937896729,
0.21465550363063812
],
[
0.9310284852981567,
0.31142449378967285,
0.5353444814682007
],
[
0.9310284852981567,
0.18857550621032715,
0.21465550363063812
],
[
0.06897149980068207,
0.6885755062103271,
0.5353444814682007
],
[
0.31142449378967285,
0.43102848529815674,
0.28534451127052307
],
[
0.18857550621032715,
0.43102848529815674,
0.9646555185317993
],
[
0.6885755062103271,
0.5689715147018433,
0.28534451127052307
],
[
0.8114244937896729,
0.5689715147018433,
0.9646555185317993
],
[
0.5689715147018433,
0.31142449378967285,
0.7146555185317993
],
[
0.43102848529815674,
0.8114244937896729,
0.035344500094652176
],
[
0.43102848529815674,
0.6885755062103271,
0.7146555185317993
],
[
0.5689715147018433,
0.18857550621032715,
0.035344500094652176
]
] |
{
"a": 6.473869800567627,
"b": 6.473869800567627,
"c": 3.435542106628418,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
CN2
|
general_inorganic
| false
| null | 3.6068
| 0.569716
| 0.569716
| false
| null | null |
mp-1173507
|
[
"Te",
"Np"
] |
[
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 80
| 2
|
[
[
0.7525694966316223,
0.6278154850006104,
0.041531000286340714
],
[
0.5,
0,
0.08229099959135056
],
[
0.8800585269927979,
0.25,
0.125
],
[
0.7525694966316223,
0.8721845149993896,
0.20846900343894958
],
[
0.5,
0.5,
0.16770899295806885
],
[
0.24743050336837769,
0.12781549990177155,
0.20846900343894958
],
[
0.11994150280952454,
0.75,
0.125
],
[
0.37218448519706726,
0.7474305033683777,
0.2915309965610504
],
[
0,
0,
0.33229100704193115
],
[
0.25,
0.38005849719047546,
0.375
],
[
0.75,
0.6199414730072021,
0.375
],
[
0.6278154850006104,
0.2525694966316223,
0.2915309965610504
],
[
0.5,
0,
0.41770899295806885
],
[
0.8721845149993896,
0.2525694966316223,
0.4584690034389496
],
[
0.24743050336837769,
0.37218448519706726,
0.041531000286340714
],
[
0.12781549990177155,
0.7474305033683777,
0.4584690034389496
],
[
0.2525694966316223,
0.12781549990177155,
0.5415310263633728
],
[
0,
0.5,
0.5822910070419312
],
[
0.38005849719047546,
0.75,
0.625
],
[
0.2525694966316223,
0.37218448519706726,
0.7084689736366272
],
[
0,
0,
0.6677089929580688
],
[
0.7474305033683777,
0.6278154850006104,
0.7084689736366272
],
[
0.6199414730072021,
0.25,
0.625
],
[
0.8721845149993896,
0.24743050336837769,
0.7915310263633728
],
[
0.5,
0.5,
0.8322910070419312
],
[
0.75,
0.8800585269927979,
0.875
],
[
0.25,
0.11994150280952454,
0.875
],
[
0.12781549990177155,
0.7525694966316223,
0.7915310263633728
],
[
0,
0.5,
0.9177089929580688
],
[
0.37218448519706726,
0.7525694966316223,
0.9584689736366272
],
[
0.7474305033683777,
0.8721845149993896,
0.5415310263633728
],
[
0.6278154850006104,
0.24743050336837769,
0.9584689736366272
],
[
0.423178493976593,
0.6737074851989746,
0.06694100052118301
],
[
0.17578700184822083,
0.07550200074911118,
0.10098650306463242
],
[
0.576821506023407,
0.3262925148010254,
0.06694100052118301
],
[
0.576821506023407,
0.1737075001001358,
0.18305900692939758
],
[
0.423178493976593,
0.8262925148010254,
0.18305900692939758
],
[
0.8242130279541016,
0.9244980216026306,
0.10098650306463242
],
[
0.9221975207328796,
0.17468750476837158,
0.23403799533843994
],
[
0.8242130279541016,
0.5755019783973694,
0.14901350438594818
],
[
0.6746875047683716,
0.5778024792671204,
0.26596200466156006
],
[
0.07780250161886215,
0.8253124952316284,
0.23403799533843994
],
[
0.17578700184822083,
0.4244979918003082,
0.14901350438594818
],
[
0.07550200074911118,
0.6757869720458984,
0.350986510515213
],
[
0.9244980216026306,
0.3242129981517792,
0.350986510515213
],
[
0.3253124952316284,
0.42219749093055725,
0.26596200466156006
],
[
0.4244979918003082,
0.6757869720458984,
0.399013489484787
],
[
0.3262925148010254,
0.07682149857282639,
0.3169409930706024
],
[
0.1737075001001358,
0.07682149857282639,
0.4330590069293976
],
[
0.5755019783973694,
0.3242129981517792,
0.399013489484787
],
[
0.6737074851989746,
0.923178493976593,
0.3169409930706024
],
[
0.07780250161886215,
0.6746875047683716,
0.01596199907362461
],
[
0.9221975207328796,
0.3253124952316284,
0.01596199907362461
],
[
0.8262925148010254,
0.923178493976593,
0.4330590069293976
],
[
0.8253124952316284,
0.5778024792671204,
0.48403799533843994
],
[
0.17468750476837158,
0.42219749093055725,
0.48403799533843994
],
[
0.923178493976593,
0.1737075001001358,
0.5669410228729248
],
[
0.6757869720458984,
0.5755019783973694,
0.6009864807128906
],
[
0.07682149857282639,
0.8262925148010254,
0.5669410228729248
],
[
0.07682149857282639,
0.6737074851989746,
0.6830589771270752
],
[
0.923178493976593,
0.3262925148010254,
0.6830589771270752
],
[
0.3242129981517792,
0.4244979918003082,
0.6009864807128906
],
[
0.42219749093055725,
0.6746875047683716,
0.7340379953384399
],
[
0.3242129981517792,
0.07550200074911118,
0.6490135192871094
],
[
0.17468750476837158,
0.07780250161886215,
0.7659620046615601
],
[
0.5778024792671204,
0.3253124952316284,
0.7340379953384399
],
[
0.6757869720458984,
0.9244980216026306,
0.6490135192871094
],
[
0.5755019783973694,
0.17578700184822083,
0.8509864807128906
],
[
0.4244979918003082,
0.8242130279541016,
0.8509864807128906
],
[
0.8253124952316284,
0.9221975207328796,
0.7659620046615601
],
[
0.9244980216026306,
0.17578700184822083,
0.8990135192871094
],
[
0.8262925148010254,
0.576821506023407,
0.8169410228729248
],
[
0.6737074851989746,
0.576821506023407,
0.9330589771270752
],
[
0.07550200074911118,
0.8242130279541016,
0.8990135192871094
],
[
0.1737075001001358,
0.423178493976593,
0.8169410228729248
],
[
0.5778024792671204,
0.17468750476837158,
0.5159620046615601
],
[
0.42219749093055725,
0.8253124952316284,
0.5159620046615601
],
[
0.3262925148010254,
0.423178493976593,
0.9330589771270752
],
[
0.3253124952316284,
0.07780250161886215,
0.9840379953384399
],
[
0.6746875047683716,
0.9221975207328796,
0.9840379953384399
]
] |
{
"a": 9.260851860046387,
"b": 9.260851860046387,
"c": 28.018924713134766,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Np2Te3
|
hard_negative
| false
| null | 0
| 0.390212
| -0.560314
| true
|
[
"metallic"
] | null |
mp-1188205
|
[
"O",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40
| 2
|
[
[
0.04784350097179413,
0.8036525249481201,
0.29850950837135315
],
[
0.9521564841270447,
0.30365249514579773,
0.9514905214309692
],
[
0.45215651392936707,
0.6963474750518799,
0.7985094785690308
],
[
0.04784350097179413,
0.6963474750518799,
0.9514905214309692
],
[
0.6963474750518799,
0.5478435158729553,
0.20149050652980804
],
[
0.8036525249481201,
0.5478435158729553,
0.5485094785690308
],
[
0.8036525249481201,
0.9521564841270447,
0.7014905214309692
],
[
0.19634750485420227,
0.45215651392936707,
0.5485094785690308
],
[
0.5478435158729553,
0.30365249514579773,
0.7985094785690308
],
[
0.45215651392936707,
0.8036525249481201,
0.45149049162864685
],
[
0.9521564841270447,
0.19634750485420227,
0.29850950837135315
],
[
0.5478435158729553,
0.19634750485420227,
0.45149049162864685
],
[
0.19634750485420227,
0.04784350097179413,
0.7014905214309692
],
[
0.30365249514579773,
0.04784350097179413,
0.04850950092077255
],
[
0.30365249514579773,
0.45215651392936707,
0.20149050652980804
],
[
0.6963474750518799,
0.9521564841270447,
0.04850950092077255
],
[
0.5,
0,
0.6796470284461975
],
[
0,
0,
0.07035300135612488
],
[
0.5,
0,
0.8203529715538025
],
[
0,
0,
0.9296470284461975
],
[
0.3725705146789551,
0.725245475769043,
0.06230049952864647
],
[
0.12742950022220612,
0.725245475769043,
0.6876994967460632
],
[
0.12742950022220612,
0.774754524230957,
0.5623005032539368
],
[
0.3725705146789551,
0.774754524230957,
0.18769949674606323
],
[
0.774754524230957,
0.8725705146789551,
0.43769949674606323
],
[
0.725245475769043,
0.8725705146789551,
0.31230050325393677
],
[
0.725245475769043,
0.6274294853210449,
0.9376994967460632
],
[
0.774754524230957,
0.6274294853210449,
0.8123005032539368
],
[
0,
0.5,
0.17964699864387512
],
[
0.5,
0.5,
0.5703529715538025
],
[
0,
0.5,
0.3203530013561249
],
[
0.5,
0.5,
0.4296469986438751
],
[
0.8725705146789551,
0.22524550557136536,
0.5623005032539368
],
[
0.6274294853210449,
0.22524550557136536,
0.18769949674606323
],
[
0.6274294853210449,
0.27475449442863464,
0.06230049952864647
],
[
0.8725705146789551,
0.27475449442863464,
0.6876994967460632
],
[
0.27475449442863464,
0.3725705146789551,
0.9376994967460632
],
[
0.22524550557136536,
0.3725705146789551,
0.8123005032539368
],
[
0.22524550557136536,
0.12742950022220612,
0.43769949674606323
],
[
0.27475449442863464,
0.12742950022220612,
0.31230050325393677
]
] |
{
"a": 8.969799995422363,
"b": 8.969799995422363,
"c": 10.383416175842285,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Rb2O3
|
hard_negative
| false
| null | 0
| 0.067003
| -1.00955
| true
|
[
"oxide",
"metallic"
] | null |
mp-1202035
|
[
"S",
"Ni"
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 136
| 2
|
[
[
0.5025579929351807,
0.7326729893684387,
0.50136399269104
],
[
0.5025579929351807,
0.7673270106315613,
0.74863600730896
],
[
0.49744200706481934,
0.2673270106315613,
0.50136399269104
],
[
0.49744200706481934,
0.23267300426959991,
0.74863600730896
],
[
0.2673270106315613,
0.5025579929351807,
0.49863600730895996
],
[
0.7673270106315613,
0.49744200706481934,
0.25136399269104004
],
[
0.7326729893684387,
0.49744200706481934,
0.49863600730895996
],
[
0.23267300426959991,
0.5025579929351807,
0.25136399269104004
],
[
0.5,
0,
0.5033684968948364
],
[
0.5,
0.5,
0.7466315031051636
],
[
0,
0.5,
0.4966315031051636
],
[
0.5,
0.5,
0.2533684968948364
],
[
0.75,
0.7912514805793762,
0.375
],
[
0.25,
0.20874850451946259,
0.375
],
[
0.20874850451946259,
0.75,
0.625
],
[
0.7912514805793762,
0.25,
0.625
],
[
0,
0,
0.6342204809188843
],
[
0,
0.5,
0.6157795190811157
],
[
0,
0,
0.36577948927879333
],
[
0.5,
0,
0.38422051072120667
],
[
0.5961005091667175,
0.39683350920677185,
0.5891985297203064
],
[
0.5961005091667175,
0.10316649824380875,
0.6608014702796936
],
[
0.40389949083328247,
0.6031665205955505,
0.5891985297203064
],
[
0.40389949083328247,
0.8968334794044495,
0.6608014702796936
],
[
0.6031665205955505,
0.5961005091667175,
0.410801500082016
],
[
0.10316649824380875,
0.40389949083328247,
0.339198499917984
],
[
0.39683350920677185,
0.40389949083328247,
0.410801500082016
],
[
0.8968334794044495,
0.5961005091667175,
0.339198499917984
],
[
0.8821420073509216,
0.8827270269393921,
0.4613319933414459
],
[
0.38214200735092163,
0.1172730028629303,
0.2886680066585541
],
[
0.11785800009965897,
0.1172730028629303,
0.4613319933414459
],
[
0.6178579926490784,
0.8827270269393921,
0.2886680066585541
],
[
0.1172730028629303,
0.8821420073509216,
0.5386679768562317
],
[
0.1172730028629303,
0.6178579926490784,
0.7113320231437683
],
[
0.8827270269393921,
0.11785800009965897,
0.5386679768562317
],
[
0.8827270269393921,
0.38214200735092163,
0.7113320231437683
],
[
0.0025579999200999737,
0.23267300426959991,
0.0013640000252053142
],
[
0.0025579999200999737,
0.2673270106315613,
0.24863600730895996
],
[
0.9974420070648193,
0.7673270106315613,
0.0013640000252053142
],
[
0.9974420070648193,
0.7326729893684387,
0.24863600730895996
],
[
0.7673270106315613,
0.0025579999200999737,
0.99863600730896
],
[
0.2673270106315613,
0.9974420070648193,
0.75136399269104
],
[
0.23267300426959991,
0.9974420070648193,
0.99863600730896
],
[
0.7326729893684387,
0.0025579999200999737,
0.75136399269104
],
[
0,
0.5,
0.0033684999216347933
],
[
0,
0,
0.24663150310516357
],
[
0.5,
0,
0.9966315031051636
],
[
0,
0,
0.7533684968948364
],
[
0.25,
0.2912515103816986,
0.875
],
[
0.75,
0.7087485194206238,
0.875
],
[
0.7087485194206238,
0.25,
0.125
],
[
0.2912515103816986,
0.75,
0.125
],
[
0.5,
0.5,
0.13422049582004547
],
[
0.5,
0,
0.11577949672937393
],
[
0.5,
0.5,
0.8657795190811157
],
[
0,
0.5,
0.8842204809188843
],
[
0.09610050171613693,
0.8968334794044495,
0.08919849991798401
],
[
0.09610050171613693,
0.6031665205955505,
0.160801500082016
],
[
0.9038994908332825,
0.10316649824380875,
0.08919849991798401
],
[
0.9038994908332825,
0.39683350920677185,
0.160801500082016
],
[
0.10316649824380875,
0.09610050171613693,
0.9108014702796936
],
[
0.6031665205955505,
0.9038994908332825,
0.8391985297203064
],
[
0.8968334794044495,
0.9038994908332825,
0.9108014702796936
],
[
0.39683350920677185,
0.09610050171613693,
0.8391985297203064
],
[
0.38214200735092163,
0.3827269971370697,
0.9613320231437683
],
[
0.8821420073509216,
0.6172729730606079,
0.7886679768562317
],
[
0.6178579926490784,
0.6172729730606079,
0.9613320231437683
],
[
0.11785800009965897,
0.3827269971370697,
0.7886679768562317
],
[
0.6172729730606079,
0.38214200735092163,
0.03866799920797348
],
[
0.6172729730606079,
0.11785800009965897,
0.21133199334144592
],
[
0.3827269971370697,
0.6178579926490784,
0.03866799920797348
],
[
0.3827269971370697,
0.8821420073509216,
0.21133199334144592
],
[
0.6372780203819275,
0.8748589754104614,
0.44990798830986023
],
[
0.1372780054807663,
0.1251409947872162,
0.30009201169013977
],
[
0.3627220094203949,
0.1251409947872162,
0.44990798830986023
],
[
0.8627219796180725,
0.8748589754104614,
0.30009201169013977
],
[
0.1251409947872162,
0.6372780203819275,
0.5500919818878174
],
[
0.1251409947872162,
0.8627219796180725,
0.6999080181121826
],
[
0.8748589754104614,
0.3627220094203949,
0.5500919818878174
],
[
0.8748589754104614,
0.1372780054807663,
0.6999080181121826
],
[
0.3639664947986603,
0.8656615018844604,
0.5614414811134338
],
[
0.3639664947986603,
0.6343384981155396,
0.6885585188865662
],
[
0.6360334753990173,
0.13433849811553955,
0.5614414811134338
],
[
0.6360334753990173,
0.36566150188446045,
0.6885585188865662
],
[
0.13433849811553955,
0.3639664947986603,
0.4385584890842438
],
[
0.6343384981155396,
0.6360334753990173,
0.3114415109157562
],
[
0.8656615018844604,
0.6360334753990173,
0.4385584890842438
],
[
0.36566150188446045,
0.3639664947986603,
0.3114415109157562
],
[
0.6301754713058472,
0.6238105297088623,
0.5704234838485718
],
[
0.6301754713058472,
0.8761894702911377,
0.6795765161514282
],
[
0.36982449889183044,
0.3761895000934601,
0.5704234838485718
],
[
0.36982449889183044,
0.12381049990653992,
0.6795765161514282
],
[
0.3761895000934601,
0.6301754713058472,
0.42957648634910583
],
[
0.8761894702911377,
0.36982449889183044,
0.32042351365089417
],
[
0.6238105297088623,
0.36982449889183044,
0.42957648634910583
],
[
0.12381049990653992,
0.6301754713058472,
0.32042351365089417
],
[
0.8841124773025513,
0.8864024877548218,
0.5627585053443909
],
[
0.8841124773025513,
0.6135975122451782,
0.6872414946556091
],
[
0.11588750034570694,
0.11359749734401703,
0.5627585053443909
],
[
0.11588750034570694,
0.3864024877548218,
0.6872414946556091
],
[
0.11359749734401703,
0.8841124773025513,
0.43724149465560913
],
[
0.6135975122451782,
0.11588750034570694,
0.31275850534439087
],
[
0.8864024877548218,
0.11588750034570694,
0.43724149465560913
],
[
0.3864024877548218,
0.8841124773025513,
0.31275850534439087
],
[
0.1372780054807663,
0.3748590052127838,
0.9499080181121826
],
[
0.6372780203819275,
0.6251410245895386,
0.8000919818878174
],
[
0.8627219796180725,
0.6251410245895386,
0.9499080181121826
],
[
0.3627220094203949,
0.3748590052127838,
0.8000919818878174
],
[
0.6251410245895386,
0.1372780054807663,
0.050092000514268875
],
[
0.6251410245895386,
0.3627220094203949,
0.19990800321102142
],
[
0.3748590052127838,
0.8627219796180725,
0.050092000514268875
],
[
0.3748590052127838,
0.6372780203819275,
0.19990800321102142
],
[
0.8639665246009827,
0.36566150188446045,
0.06144149973988533
],
[
0.8639665246009827,
0.13433849811553955,
0.18855850398540497
],
[
0.13603350520133972,
0.6343384981155396,
0.06144149973988533
],
[
0.13603350520133972,
0.8656615018844604,
0.18855850398540497
],
[
0.6343384981155396,
0.8639665246009827,
0.9385585188865662
],
[
0.13433849811553955,
0.13603350520133972,
0.8114414811134338
],
[
0.36566150188446045,
0.13603350520133972,
0.9385585188865662
],
[
0.8656615018844604,
0.8639665246009827,
0.8114414811134338
],
[
0.13017550110816956,
0.12381049990653992,
0.07042349874973297
],
[
0.13017550110816956,
0.3761895000934601,
0.17957650125026703
],
[
0.8698245286941528,
0.8761894702911377,
0.07042349874973297
],
[
0.8698245286941528,
0.6238105297088623,
0.17957650125026703
],
[
0.8761894702911377,
0.13017550110816956,
0.9295765161514282
],
[
0.3761895000934601,
0.8698245286941528,
0.8204234838485718
],
[
0.12381049990653992,
0.8698245286941528,
0.9295765161514282
],
[
0.6238105297088623,
0.13017550110816956,
0.8204234838485718
],
[
0.38411250710487366,
0.3864024877548218,
0.06275849789381027
],
[
0.38411250710487366,
0.11359749734401703,
0.18724149465560913
],
[
0.6158875226974487,
0.6135975122451782,
0.06275849789381027
],
[
0.6158875226974487,
0.8864024877548218,
0.18724149465560913
],
[
0.6135975122451782,
0.38411250710487366,
0.9372414946556091
],
[
0.11359749734401703,
0.6158875226974487,
0.8127585053443909
],
[
0.3864024877548218,
0.6158875226974487,
0.9372414946556091
],
[
0.8864024877548218,
0.38411250710487366,
0.8127585053443909
]
] |
{
"a": 9.546098709106445,
"b": 9.546098709106445,
"c": 22.15534210205078,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Ni9S8
|
hard_negative
| false
| null | 0
| 0.102291
| -0.50869
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1203373
|
[
"Ge",
"Rh"
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 156
| 2
|
[
[
0.8432998657226562,
0.29822486639022827,
0.512853741645813
],
[
0.8432998657226562,
0.20177514851093292,
0.737146258354187
],
[
0.15670011937618256,
0.7017751336097717,
0.512853741645813
],
[
0.15670011937618256,
0.7982248663902283,
0.737146258354187
],
[
0.7017751336097717,
0.8432998657226562,
0.4871462881565094
],
[
0.20177514851093292,
0.15670011937618256,
0.2628537118434906
],
[
0.29822486639022827,
0.15670011937618256,
0.4871462881565094
],
[
0.7982248663902283,
0.8432998657226562,
0.2628537118434906
],
[
0.34704744815826416,
0.290242999792099,
0.5321601033210754
],
[
0.34704744815826416,
0.2097570151090622,
0.7178398966789246
],
[
0.6529525518417358,
0.7097570300102234,
0.5321601033210754
],
[
0.6529525518417358,
0.7902429699897766,
0.7178398966789246
],
[
0.7097570300102234,
0.34704744815826416,
0.46783989667892456
],
[
0.2097570151090622,
0.6529525518417358,
0.28216010332107544
],
[
0.290242999792099,
0.6529525518417358,
0.46783989667892456
],
[
0.7902429699897766,
0.34704744815826416,
0.28216010332107544
],
[
0.8074400424957275,
0.16295328736305237,
0.5577324032783508
],
[
0.8074400424957275,
0.33704671263694763,
0.6922675967216492
],
[
0.19255995750427246,
0.83704674243927,
0.5577324032783508
],
[
0.19255995750427246,
0.66295325756073,
0.6922675967216492
],
[
0.83704674243927,
0.8074400424957275,
0.4422675669193268
],
[
0.33704671263694763,
0.19255995750427246,
0.3077324330806732
],
[
0.16295328736305237,
0.19255995750427246,
0.4422675669193268
],
[
0.66295325756073,
0.8074400424957275,
0.3077324330806732
],
[
0.22502918541431427,
0.3505280613899231,
0.578024685382843
],
[
0.22502918541431427,
0.1494719386100769,
0.671975314617157
],
[
0.7749708294868469,
0.6494719386100769,
0.578024685382843
],
[
0.7749708294868469,
0.8505280613899231,
0.671975314617157
],
[
0.6494719386100769,
0.22502918541431427,
0.42197534441947937
],
[
0.1494719386100769,
0.7749708294868469,
0.32802465558052063
],
[
0.3505280613899231,
0.7749708294868469,
0.42197534441947937
],
[
0.8505280613899231,
0.22502918541431427,
0.32802465558052063
],
[
0.6722224354743958,
0.18200790882110596,
0.6025713086128235
],
[
0.6722224354743958,
0.31799209117889404,
0.6474286913871765
],
[
0.32777753472328186,
0.817992091178894,
0.6025713086128235
],
[
0.32777753472328186,
0.682007908821106,
0.6474286913871765
],
[
0.817992091178894,
0.6722224354743958,
0.3974286615848541
],
[
0.31799209117889404,
0.32777753472328186,
0.3525713384151459
],
[
0.18200790882110596,
0.32777753472328186,
0.3974286615848541
],
[
0.682007908821106,
0.6722224354743958,
0.3525713384151459
],
[
0.1484464555978775,
0.25,
0.625
],
[
0.8515535593032837,
0.75,
0.625
],
[
0.75,
0.1484464555978775,
0.375
],
[
0.25,
0.8515535593032837,
0.375
],
[
0.34329986572265625,
0.7982248663902283,
0.012853714637458324
],
[
0.34329986572265625,
0.7017751336097717,
0.2371462881565094
],
[
0.6567001342773438,
0.20177514851093292,
0.012853714637458324
],
[
0.6567001342773438,
0.29822486639022827,
0.2371462881565094
],
[
0.20177514851093292,
0.34329986572265625,
0.987146258354187
],
[
0.7017751336097717,
0.6567001342773438,
0.762853741645813
],
[
0.7982248663902283,
0.6567001342773438,
0.987146258354187
],
[
0.29822486639022827,
0.34329986572265625,
0.762853741645813
],
[
0.8470474481582642,
0.7902429699897766,
0.032160114496946335
],
[
0.8470474481582642,
0.7097570300102234,
0.21783988177776337
],
[
0.15295255184173584,
0.2097570151090622,
0.032160114496946335
],
[
0.15295255184173584,
0.290242999792099,
0.21783988177776337
],
[
0.2097570151090622,
0.8470474481582642,
0.9678398966789246
],
[
0.7097570300102234,
0.15295255184173584,
0.7821601033210754
],
[
0.7902429699897766,
0.15295255184173584,
0.9678398966789246
],
[
0.290242999792099,
0.8470474481582642,
0.7821601033210754
],
[
0.30744004249572754,
0.66295325756073,
0.057732418179512024
],
[
0.30744004249572754,
0.83704674243927,
0.19226758182048798
],
[
0.6925599575042725,
0.33704671263694763,
0.057732418179512024
],
[
0.6925599575042725,
0.16295328736305237,
0.19226758182048798
],
[
0.33704671263694763,
0.30744004249572754,
0.9422675967216492
],
[
0.83704674243927,
0.6925599575042725,
0.8077324032783508
],
[
0.66295325756073,
0.6925599575042725,
0.9422675967216492
],
[
0.16295328736305237,
0.30744004249572754,
0.8077324032783508
],
[
0.7250291705131531,
0.8505280613899231,
0.07802466303110123
],
[
0.7250291705131531,
0.6494719386100769,
0.17197534441947937
],
[
0.2749708294868469,
0.1494719386100769,
0.07802466303110123
],
[
0.2749708294868469,
0.3505280613899231,
0.17197534441947937
],
[
0.1494719386100769,
0.7250291705131531,
0.921975314617157
],
[
0.6494719386100769,
0.2749708294868469,
0.828024685382843
],
[
0.8505280613899231,
0.2749708294868469,
0.921975314617157
],
[
0.3505280613899231,
0.7250291705131531,
0.828024685382843
],
[
0.17222246527671814,
0.682007908821106,
0.10257132351398468
],
[
0.17222246527671814,
0.817992091178894,
0.14742867648601532
],
[
0.8277775645256042,
0.31799209117889404,
0.10257132351398468
],
[
0.8277775645256042,
0.18200790882110596,
0.14742867648601532
],
[
0.31799209117889404,
0.17222246527671814,
0.8974286913871765
],
[
0.817992091178894,
0.8277775645256042,
0.8525713086128235
],
[
0.682007908821106,
0.8277775645256042,
0.8974286913871765
],
[
0.18200790882110596,
0.17222246527671814,
0.8525713086128235
],
[
0.6484464406967163,
0.75,
0.125
],
[
0.3515535295009613,
0.25,
0.125
],
[
0.25,
0.6484464406967163,
0.875
],
[
0.75,
0.3515535295009613,
0.875
],
[
0.5,
0.5,
0.55735844373703
],
[
0.5,
0,
0.69264155626297
],
[
0.5,
0.5,
0.4426415264606476
],
[
0,
0.5,
0.3073584735393524
],
[
0.5,
0.5,
0.6199803352355957
],
[
0.5,
0,
0.6300196647644043
],
[
0.5,
0.5,
0.3800196945667267
],
[
0,
0.5,
0.3699803054332733
],
[
0.5,
0.5,
0.6740431189537048
],
[
0.5,
0,
0.5759568810462952
],
[
0.5,
0.5,
0.32595688104629517
],
[
0,
0.5,
0.42404311895370483
],
[
0.5,
0.5,
0.7373123168945312
],
[
0.5,
0,
0.5126876831054688
],
[
0.5,
0.5,
0.26268768310546875
],
[
0,
0.5,
0.48731231689453125
],
[
0,
0,
0.29321739077568054
],
[
0.5,
0,
0.45678260922431946
],
[
0,
0,
0.7067825794219971
],
[
0,
0.5,
0.5432174205780029
],
[
0,
0,
0.3524189889431
],
[
0.5,
0,
0.3975810110569
],
[
0,
0,
0.6475809812545776
],
[
0,
0.5,
0.6024190187454224
],
[
0,
0,
0.4136141240596771
],
[
0.5,
0,
0.3363858759403229
],
[
0,
0,
0.5863859057426453
],
[
0,
0.5,
0.6636140942573547
],
[
0,
0,
0.46829313039779663
],
[
0.5,
0,
0.28170686960220337
],
[
0,
0,
0.5317068696022034
],
[
0,
0.5,
0.7182931303977966
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0,
0.05735846981406212
],
[
0,
0.5,
0.19264152646064758
],
[
0,
0,
0.94264155626297
],
[
0.5,
0,
0.80735844373703
],
[
0,
0,
0.11998031288385391
],
[
0,
0.5,
0.13001969456672668
],
[
0,
0,
0.8800196647644043
],
[
0.5,
0,
0.8699803352355957
],
[
0,
0,
0.17404310405254364
],
[
0,
0.5,
0.07595689594745636
],
[
0,
0,
0.8259568810462952
],
[
0.5,
0,
0.9240431189537048
],
[
0,
0,
0.23731233179569244
],
[
0,
0.5,
0.012687674723565578
],
[
0,
0,
0.7626876831054688
],
[
0.5,
0,
0.9873123168945312
],
[
0.5,
0.5,
0.7932174205780029
],
[
0,
0.5,
0.9567825794219971
],
[
0.5,
0.5,
0.20678259432315826
],
[
0.5,
0,
0.043217405676841736
],
[
0.5,
0.5,
0.8524190187454224
],
[
0,
0.5,
0.8975809812545776
],
[
0.5,
0.5,
0.14758101105690002
],
[
0.5,
0,
0.10241898894309998
],
[
0.5,
0.5,
0.9136140942573547
],
[
0,
0.5,
0.8363859057426453
],
[
0.5,
0.5,
0.08638588339090347
],
[
0.5,
0,
0.16361412405967712
],
[
0.5,
0.5,
0.9682931303977966
],
[
0,
0.5,
0.7817068696022034
],
[
0.5,
0.5,
0.031706880778074265
],
[
0.5,
0,
0.21829311549663544
],
[
0,
0,
0
],
[
0.5,
0,
0.75
]
] |
{
"a": 5.629309177398682,
"b": 5.629309177398682,
"c": 78.7251968383789,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Ge22Rh17
|
hard_negative
| false
| null | 0
| 0.01113
| -0.478603
| true
|
[
"metallic"
] | null |
mp-12180
|
[
"Na",
"S"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48
| 2
|
[
[
0,
0,
0.8280216455459595
],
[
0,
0,
0.17197832465171814
],
[
0,
0.5,
0.42197832465171814
],
[
0,
0.5,
0.07802166789770126
],
[
0.25,
0.2274060994386673,
0.375
],
[
0.7725939154624939,
0.25,
0.625
],
[
0.7274060845375061,
0.25,
0.125
],
[
0.25,
0.2725938856601715,
0.875
],
[
0.5,
0.5,
0.32802167534828186
],
[
0.5,
0.5,
0.6719783544540405
],
[
0.5,
0,
0.9219783544540405
],
[
0.5,
0,
0.5780216455459595
],
[
0.75,
0.7274060845375061,
0.875
],
[
0.2725938856601715,
0.75,
0.125
],
[
0.2274060994386673,
0.75,
0.625
],
[
0.75,
0.7725939154624939,
0.375
],
[
0.2480662614107132,
0.46776288747787476,
0.20409992337226868
],
[
0.5322371125221252,
0.2480662614107132,
0.7959000468254089
],
[
0.9677628874778748,
0.251933753490448,
0.2959000766277313
],
[
0.2480662614107132,
0.03223711624741554,
0.04590007662773132
],
[
0.751933753490448,
0.9677628874778748,
0.04590007662773132
],
[
0.251933753490448,
0.03223711624741554,
0.7040999531745911
],
[
0.46776288747787476,
0.748066246509552,
0.4540999233722687
],
[
0.5322371125221252,
0.251933753490448,
0.4540999233722687
],
[
0.383792906999588,
0.3535015285015106,
0.10211092233657837
],
[
0.14649848639965057,
0.8837928771972656,
0.39788907766342163
],
[
0.3535015285015106,
0.6162071228027344,
0.8978890776634216
],
[
0.383792906999588,
0.14649848639965057,
0.14788907766342163
],
[
0.6162071228027344,
0.8535014986991882,
0.14788907766342163
],
[
0.11620709300041199,
0.14649848639965057,
0.6021109223365784
],
[
0.3535015285015106,
0.8837928771972656,
0.35211092233657837
],
[
0.6464985013008118,
0.11620709300041199,
0.35211092233657837
],
[
0.748066246509552,
0.9677628874778748,
0.7040999531745911
],
[
0.03223711624741554,
0.748066246509552,
0.2959000766277313
],
[
0.46776288747787476,
0.751933753490448,
0.7959000468254089
],
[
0.748066246509552,
0.5322371125221252,
0.5459000468254089
],
[
0.251933753490448,
0.46776288747787476,
0.5459000468254089
],
[
0.751933753490448,
0.5322371125221252,
0.20409992337226868
],
[
0.9677628874778748,
0.2480662614107132,
0.9540999531745911
],
[
0.03223711624741554,
0.751933753490448,
0.9540999531745911
],
[
0.8837928771972656,
0.8535014986991882,
0.6021109223365784
],
[
0.6464985013008118,
0.383792906999588,
0.8978890776634216
],
[
0.8535014986991882,
0.11620709300041199,
0.39788907766342163
],
[
0.8837928771972656,
0.6464985013008118,
0.6478890776634216
],
[
0.11620709300041199,
0.3535015285015106,
0.6478890776634216
],
[
0.6162071228027344,
0.6464985013008118,
0.10211092233657837
],
[
0.8535014986991882,
0.383792906999588,
0.8521109223365784
],
[
0.14649848639965057,
0.6162071228027344,
0.8521109223365784
]
] |
{
"a": 9.5806884765625,
"b": 9.5806884765625,
"c": 11.661953926086426,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
NaS2
|
general_inorganic
| false
| null | 2.0185
| 0
| -0.705851
| false
|
[
"sulfide"
] | null |
mp-1227413
|
[
"Te",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
52,
52,
52,
52
] | 12
| 2
|
[
[
0.75,
0.07746600359678268,
0.625
],
[
0.25,
0.9225339889526367,
0.625
],
[
0.9225339889526367,
0.75,
0.375
],
[
0.07746600359678268,
0.25,
0.375
],
[
0.25,
0.5774660110473633,
0.125
],
[
0.75,
0.4225339889526367,
0.125
],
[
0.4225339889526367,
0.25,
0.875
],
[
0.5774660110473633,
0.75,
0.875
],
[
0,
0,
0
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.75
]
] |
{
"a": 8.015813827514648,
"b": 8.015813827514648,
"c": 6.348641872406006,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Bi2Te
|
hard_negative
| false
| null | 0
| 0.119874
| -0.032571
| true
|
[
"metallic"
] | null |
mp-1232184
|
[
"Se",
"Pm"
] |
[
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 80
| 2
|
[
[
0.7413474321365356,
0.6353691816329956,
0.21059508621692657
],
[
0.25865256786346436,
0.3646308183670044,
0.21059508621692657
],
[
0,
0,
0.16623149812221527
],
[
0.3812476396560669,
0.75,
0.125
],
[
0.25865256786346436,
0.1353691667318344,
0.03940491005778313
],
[
0,
0.5,
0.08376850187778473
],
[
0.7413474321365356,
0.8646308183670044,
0.03940491005778313
],
[
0.6187523603439331,
0.25,
0.125
],
[
0.3646308183670044,
0.7586525678634644,
0.46059510111808777
],
[
0,
0.5,
0.41623151302337646
],
[
0.25,
0.1187523603439331,
0.375
],
[
0.75,
0.8812476396560669,
0.375
],
[
0.6353691816329956,
0.24134743213653564,
0.46059510111808777
],
[
0.5,
0.5,
0.33376848697662354
],
[
0.8646308183670044,
0.24134743213653564,
0.28940489888191223
],
[
0.1353691667318344,
0.7586525678634644,
0.28940489888191223
],
[
0.24134743213653564,
0.1353691667318344,
0.7105950713157654
],
[
0.7586525678634644,
0.8646308183670044,
0.7105950713157654
],
[
0.5,
0.5,
0.6662315130233765
],
[
0.8812476396560669,
0.25,
0.625
],
[
0.7586525678634644,
0.6353691816329956,
0.5394049286842346
],
[
0.5,
0,
0.5837684869766235
],
[
0.24134743213653564,
0.3646308183670044,
0.5394049286842346
],
[
0.1187523603439331,
0.75,
0.625
],
[
0.8646308183670044,
0.25865256786346436,
0.9605950713157654
],
[
0.5,
0,
0.9162315130233765
],
[
0.75,
0.6187523603439331,
0.875
],
[
0.25,
0.3812476396560669,
0.875
],
[
0.1353691667318344,
0.7413474321365356,
0.9605950713157654
],
[
0,
0,
0.8337684869766235
],
[
0.3646308183670044,
0.7413474321365356,
0.7894049286842346
],
[
0.6353691816329956,
0.25865256786346436,
0.7894049286842346
],
[
0.9306424260139465,
0.32283926010131836,
0.18367566168308258
],
[
0.6817470788955688,
0.9282629489898682,
0.14533056318759918
],
[
0.06935754418373108,
0.6771607398986816,
0.18367566168308258
],
[
0.06935754418373108,
0.8228392601013184,
0.06632434576749802
],
[
0.9306424260139465,
0.17716072499752045,
0.06632434576749802
],
[
0.6817470788955688,
0.5717370510101318,
0.10466943681240082
],
[
0.31825292110443115,
0.07173702865839005,
0.14533056318759918
],
[
0.4207051992416382,
0.825688362121582,
0.016662264242768288
],
[
0.31825292110443115,
0.42826297879219055,
0.10466943681240082
],
[
0.674311637878418,
0.9207051992416382,
0.48333773016929626
],
[
0.5792948007583618,
0.17431166768074036,
0.016662264242768288
],
[
0.07173702865839005,
0.8182529211044312,
0.395330548286438
],
[
0.9282629489898682,
0.18174707889556885,
0.395330548286438
],
[
0.6771607398986816,
0.5693575739860535,
0.4336756467819214
],
[
0.32568833231925964,
0.07929479330778122,
0.48333773016929626
],
[
0.42826297879219055,
0.8182529211044312,
0.354669451713562
],
[
0.32283926010131836,
0.4306424558162689,
0.4336756467819214
],
[
0.17716072499752045,
0.4306424558162689,
0.3163243532180786
],
[
0.5717370510101318,
0.18174707889556885,
0.354669451713562
],
[
0.5792948007583618,
0.32568833231925964,
0.23333773016929626
],
[
0.4207051992416382,
0.674311637878418,
0.23333773016929626
],
[
0.17431166768074036,
0.07929479330778122,
0.26666226983070374
],
[
0.8228392601013184,
0.5693575739860535,
0.3163243532180786
],
[
0.825688362121582,
0.9207051992416382,
0.26666226983070374
],
[
0.4306424558162689,
0.8228392601013184,
0.6836756467819214
],
[
0.18174707889556885,
0.42826297879219055,
0.645330548286438
],
[
0.5693575739860535,
0.17716072499752045,
0.6836756467819214
],
[
0.5693575739860535,
0.32283926010131836,
0.5663243532180786
],
[
0.4306424558162689,
0.6771607398986816,
0.5663243532180786
],
[
0.18174707889556885,
0.07173702865839005,
0.604669451713562
],
[
0.8182529211044312,
0.5717370510101318,
0.645330548286438
],
[
0.9207051992416382,
0.32568833231925964,
0.5166622400283813
],
[
0.8182529211044312,
0.9282629489898682,
0.604669451713562
],
[
0.17431166768074036,
0.4207051992416382,
0.9833377599716187
],
[
0.07929479330778122,
0.674311637878418,
0.5166622400283813
],
[
0.5717370510101318,
0.31825292110443115,
0.895330548286438
],
[
0.42826297879219055,
0.6817470788955688,
0.895330548286438
],
[
0.17716072499752045,
0.06935754418373108,
0.9336756467819214
],
[
0.825688362121582,
0.5792948007583618,
0.9833377599716187
],
[
0.9282629489898682,
0.31825292110443115,
0.854669451713562
],
[
0.8228392601013184,
0.9306424260139465,
0.9336756467819214
],
[
0.6771607398986816,
0.9306424260139465,
0.8163243532180786
],
[
0.07173702865839005,
0.6817470788955688,
0.854669451713562
],
[
0.07929479330778122,
0.825688362121582,
0.7333377599716187
],
[
0.9207051992416382,
0.17431166768074036,
0.7333377599716187
],
[
0.674311637878418,
0.5792948007583618,
0.7666622400283813
],
[
0.32283926010131836,
0.06935754418373108,
0.8163243532180786
],
[
0.32568833231925964,
0.4207051992416382,
0.7666622400283813
]
] |
{
"a": 8.877004623413086,
"b": 8.877004623413086,
"c": 26.59787940979004,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Pm2Se3
|
general_inorganic
| false
| null | 1.6192
| 0.022085
| -2.19093
| false
| null | null |
mp-1383615
|
[
"S",
"Fe"
] |
[
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.7950090169906616,
0.75,
0.125
],
[
0.25,
0.7049909830093384,
0.375
],
[
0.20499099791049957,
0.25,
0.125
],
[
0.75,
0.29500898718833923,
0.375
],
[
0.29500898718833923,
0.25,
0.625
],
[
0.75,
0.20499099791049957,
0.875
],
[
0.7049909830093384,
0.75,
0.625
],
[
0.25,
0.7950090169906616,
0.875
]
] |
{
"a": 5.272243976593018,
"b": 5.272243976593018,
"c": 9.525495529174805,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
FeS2
|
hard_negative
| false
| null | 0
| 0.364694
| -0.482783
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1394093
|
[
"S",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.75,
0.9137169718742371,
0.125
],
[
0.08628299832344055,
0.75,
0.875
],
[
0.25,
0.08628299832344055,
0.125
],
[
0.9137169718742371,
0.25,
0.875
],
[
0.25,
0.41371700167655945,
0.625
],
[
0.5862830281257629,
0.25,
0.375
],
[
0.75,
0.5862830281257629,
0.625
],
[
0.41371700167655945,
0.75,
0.375
],
[
0.5,
0,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.569037914276123,
"b": 6.569037914276123,
"c": 3.9286820888519287,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Cu2S
|
hard_negative
| false
| null | 0
| 0.127677
| -0.084397
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1397283
|
[
"S",
"Mn"
] |
[
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.8038619756698608,
0.75,
0.125
],
[
0.25,
0.6961380243301392,
0.375
],
[
0.19613799452781677,
0.25,
0.125
],
[
0.75,
0.3038620054721832,
0.375
],
[
0.3038620054721832,
0.25,
0.625
],
[
0.75,
0.19613799452781677,
0.875
],
[
0.6961380243301392,
0.75,
0.625
],
[
0.25,
0.8038619756698608,
0.875
]
] |
{
"a": 5.43956995010376,
"b": 5.43956995010376,
"c": 9.528358459472656,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
MnS2
|
hard_negative
| false
| null | 0
| 0.308494
| -0.49101
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1443423
|
[
"S",
"V"
] |
[
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.7724390029907227,
0.75,
0.125
],
[
0.25,
0.7275609970092773,
0.375
],
[
0.22756099700927734,
0.25,
0.125
],
[
0.75,
0.27243900299072266,
0.375
],
[
0.27243900299072266,
0.25,
0.625
],
[
0.75,
0.22756099700927734,
0.875
],
[
0.7275609970092773,
0.75,
0.625
],
[
0.25,
0.7724390029907227,
0.875
]
] |
{
"a": 5.418213844299316,
"b": 5.418213844299316,
"c": 9.983697891235352,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
VS2
|
hard_negative
| false
| null | 0
| 0.262894
| -0.938092
| true
|
[
"sulfide",
"metallic"
] | null |
mp-15514
|
[
"Na",
"Se"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 48
| 2
|
[
[
0.25,
0.26053765416145325,
0.375
],
[
0.23946234583854675,
0.75,
0.125
],
[
0.26053765416145325,
0.75,
0.625
],
[
0.25,
0.23946234583854675,
0.875
],
[
0,
0.5,
0.047277309000492096
],
[
0,
0.5,
0.4527226984500885
],
[
0,
0,
0.2027226835489273
],
[
0,
0,
0.7972773313522339
],
[
0.75,
0.7605376839637756,
0.875
],
[
0.7394623160362244,
0.25,
0.625
],
[
0.7605376839637756,
0.25,
0.125
],
[
0.75,
0.7394623160362244,
0.375
],
[
0.5,
0,
0.5472773313522339
],
[
0.5,
0,
0.9527226686477661
],
[
0.5,
0.5,
0.7027226686477661
],
[
0.5,
0.5,
0.2972773015499115
],
[
0.1275818645954132,
0.1422872692346573,
0.5903120040893555
],
[
0.3577127158641815,
0.6275818943977356,
0.9096879959106445
],
[
0.1422872692346573,
0.8724181056022644,
0.4096880257129669
],
[
0.6275818943977356,
0.8577127456665039,
0.15968802571296692
],
[
0.3724181354045868,
0.1422872692346573,
0.15968802571296692
],
[
0.3724181354045868,
0.3577127158641815,
0.09031198173761368
],
[
0.6422872543334961,
0.1275818645954132,
0.3403119742870331
],
[
0.3577127158641815,
0.8724181056022644,
0.3403119742870331
],
[
0.4809424579143524,
0.724960446357727,
0.4505811035633087
],
[
0.51905757188797,
0.27503958344459534,
0.4505811035633087
],
[
0.22496043145656586,
0.4809424579143524,
0.2005811184644699
],
[
0.22496043145656586,
0.01905754581093788,
0.04941888526082039
],
[
0.775039553642273,
0.98094242811203,
0.04941888526082039
],
[
0.51905757188797,
0.22496043145656586,
0.7994188666343689
],
[
0.98094242811203,
0.27503958344459534,
0.2994188964366913
],
[
0.27503958344459534,
0.01905754581093788,
0.7005811333656311
],
[
0.6275818943977356,
0.6422872543334961,
0.09031198173761368
],
[
0.8577127456665039,
0.1275818645954132,
0.4096880257129669
],
[
0.6422872543334961,
0.3724181354045868,
0.9096879959106445
],
[
0.1275818645954132,
0.3577127158641815,
0.6596879959106445
],
[
0.8724181056022644,
0.6422872543334961,
0.6596879959106445
],
[
0.8724181056022644,
0.8577127456665039,
0.5903120040893555
],
[
0.1422872692346573,
0.6275818943977356,
0.8403120040893555
],
[
0.8577127456665039,
0.3724181354045868,
0.8403120040893555
],
[
0.98094242811203,
0.22496043145656586,
0.9505811333656311
],
[
0.01905754581093788,
0.775039553642273,
0.9505811333656311
],
[
0.724960446357727,
0.98094242811203,
0.7005811333656311
],
[
0.724960446357727,
0.51905757188797,
0.5494188666343689
],
[
0.27503958344459534,
0.4809424579143524,
0.5494188666343689
],
[
0.01905754581093788,
0.724960446357727,
0.2994188964366913
],
[
0.4809424579143524,
0.775039553642273,
0.7994188666343689
],
[
0.775039553642273,
0.51905757188797,
0.2005811184644699
]
] |
{
"a": 10.302817344665527,
"b": 10.302817344665527,
"c": 11.99240493774414,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
NaSe2
|
general_inorganic
| false
| null | 1.1815
| 0
| -0.685784
| false
| null | null |
mp-1759
|
[
"F",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 48
| 2
|
[
[
0.910319983959198,
0.25,
0.875
],
[
0.25,
0.08968000113964081,
0.125
],
[
0.75,
0.910319983959198,
0.125
],
[
0.08968000113964081,
0.75,
0.875
],
[
0.4103200137615204,
0.75,
0.375
],
[
0.75,
0.589680016040802,
0.625
],
[
0.25,
0.4103200137615204,
0.625
],
[
0.589680016040802,
0.25,
0.375
],
[
0.923830509185791,
0.8547484874725342,
0.9982684850692749
],
[
0.07616949826478958,
0.14525149762630463,
0.9982684850692749
],
[
0.14525149762630463,
0.923830509185791,
0.0017315000295639038
],
[
0.8547484874725342,
0.07616949826478958,
0.0017315000295639038
],
[
0.039666999131441116,
0.6697409749031067,
0.19050799310207367
],
[
0.6697409749031067,
0.960332989692688,
0.8094919919967651
],
[
0.3302589952945709,
0.039666999131441116,
0.8094919919967651
],
[
0.960332989692688,
0.3302589952945709,
0.19050799310207367
],
[
0.960332989692688,
0.16974100470542908,
0.5594919919967651
],
[
0.039666999131441116,
0.8302590250968933,
0.5594919919967651
],
[
0.16974100470542908,
0.039666999131441116,
0.44050800800323486
],
[
0.8302590250968933,
0.960332989692688,
0.44050800800323486
],
[
0.22592799365520477,
0.25,
0.375
],
[
0.25,
0.774071991443634,
0.625
],
[
0.75,
0.22592799365520477,
0.625
],
[
0.774071991443634,
0.75,
0.375
],
[
0.6452515125274658,
0.07616949826478958,
0.2482684999704361
],
[
0.07616949826478958,
0.3547484874725342,
0.7517315149307251
],
[
0.923830509185791,
0.6452515125274658,
0.7517315149307251
],
[
0.3547484874725342,
0.923830509185791,
0.2482684999704361
],
[
0.423830509185791,
0.3547484874725342,
0.4982685148715973
],
[
0.576169490814209,
0.6452515125274658,
0.4982685148715973
],
[
0.6452515125274658,
0.423830509185791,
0.5017315149307251
],
[
0.3547484874725342,
0.576169490814209,
0.5017315149307251
],
[
0.539667010307312,
0.16974100470542908,
0.6905080080032349
],
[
0.16974100470542908,
0.460332989692688,
0.30949199199676514
],
[
0.8302590250968933,
0.539667010307312,
0.30949199199676514
],
[
0.460332989692688,
0.8302590250968933,
0.6905080080032349
],
[
0.460332989692688,
0.6697409749031067,
0.059491999447345734
],
[
0.539667010307312,
0.3302589952945709,
0.059491999447345734
],
[
0.6697409749031067,
0.539667010307312,
0.9405080080032349
],
[
0.3302589952945709,
0.460332989692688,
0.9405080080032349
],
[
0.725928008556366,
0.75,
0.875
],
[
0.75,
0.27407199144363403,
0.125
],
[
0.25,
0.725928008556366,
0.125
],
[
0.27407199144363403,
0.25,
0.875
],
[
0.14525149762630463,
0.576169490814209,
0.7482684850692749
],
[
0.576169490814209,
0.8547484874725342,
0.2517314851284027
],
[
0.423830509185791,
0.14525149762630463,
0.2517314851284027
],
[
0.8547484874725342,
0.423830509185791,
0.7482684850692749
]
] |
{
"a": 11.553513526916504,
"b": 11.553513526916504,
"c": 5.376644134521484,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
UF5
|
hard_negative
| false
| null | 0
| 0.072145
| -3.703735
| true
|
[
"halide",
"metallic"
] | null |
mp-2039388
|
[
"Se",
"Np"
] |
[
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28
| 2
|
[
[
0.75,
0.3700897693634033,
0.375
],
[
0.5,
0.5,
0
],
[
0.75,
0.12991021573543549,
0.875
],
[
0.3700897693634033,
0.25,
0.625
],
[
0.12991021573543549,
0.25,
0.125
],
[
0.5,
0,
0.25
],
[
0.25,
0.8700897693634033,
0.875
],
[
0,
0,
0.5
],
[
0.25,
0.6299102306365967,
0.375
],
[
0.8700897693634033,
0.75,
0.125
],
[
0.6299102306365967,
0.75,
0.625
],
[
0,
0.5,
0.75
],
[
0.17553792893886566,
0.5739940404891968,
0.05097191408276558
],
[
0.32446208596229553,
0.5739940404891968,
0.6990280747413635
],
[
0.6755379438400269,
0.4260059893131256,
0.6990280747413635
],
[
0.5739940404891968,
0.8244620561599731,
0.9490280747413635
],
[
0.8244620561599731,
0.4260059893131256,
0.05097191408276558
],
[
0.07399402558803558,
0.17553792893886566,
0.8009719252586365
],
[
0.4260059893131256,
0.17553792893886566,
0.9490280747413635
],
[
0.9260059595108032,
0.8244620561599731,
0.8009719252586365
],
[
0.6755379438400269,
0.07399402558803558,
0.5509719252586365
],
[
0.8244620561599731,
0.07399402558803558,
0.19902808964252472
],
[
0.17553792893886566,
0.9260059595108032,
0.19902808964252472
],
[
0.07399402558803558,
0.32446208596229553,
0.4490280747413635
],
[
0.32446208596229553,
0.9260059595108032,
0.5509719252586365
],
[
0.5739940404891968,
0.6755379438400269,
0.3009719252586365
],
[
0.9260059595108032,
0.6755379438400269,
0.4490280747413635
],
[
0.4260059893131256,
0.32446208596229553,
0.3009719252586365
]
] |
{
"a": 8.873068809509277,
"b": 8.873068809509277,
"c": 8.893936157226562,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Np3Se4
|
hard_negative
| false
| null | 0
| 0
| -1.893627
| true
|
[
"metallic"
] | null |
mp-22909
|
[
"Cl",
"Zn"
] |
[
30,
30,
30,
30,
17,
17,
17,
17,
17,
17,
17,
17
] | 12
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.75,
0.7326274514198303,
0.375
],
[
0.7326274514198303,
0.25,
0.625
],
[
0.2673725187778473,
0.75,
0.625
],
[
0.25,
0.2673725187778473,
0.375
],
[
0.25,
0.23262746632099152,
0.875
],
[
0.23262746632099152,
0.75,
0.125
],
[
0.7673725485801697,
0.25,
0.125
],
[
0.75,
0.7673725485801697,
0.875
]
] |
{
"a": 5.595122814178467,
"b": 5.595122814178467,
"c": 9.883078575134277,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
ZnCl2
|
general_inorganic
| false
| null | 4.0533
| 0
| -1.291012
| false
|
[
"halide"
] | null |
mp-32578
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 80
| 2
|
[
[
0.5,
0,
0.41650599241256714
],
[
0.75,
0.3798849880695343,
0.375
],
[
0.3664504885673523,
0.2557764947414398,
0.2898445129394531
],
[
0,
0,
0.33349400758743286
],
[
0.6335495114326477,
0.7442234754562378,
0.2898445129394531
],
[
0.25,
0.6201149821281433,
0.375
],
[
0.24422350525856018,
0.8664504885673523,
0.21015550196170807
],
[
0.8798850178718567,
0.75,
0.125
],
[
0.5,
0.5,
0.16650600731372833
],
[
0.1201149970293045,
0.25,
0.125
],
[
0.7557765245437622,
0.1335494965314865,
0.21015550196170807
],
[
0.5,
0,
0.08349400013685226
],
[
0.7557765245437622,
0.3664504885673523,
0.03984450176358223
],
[
0.8664504885673523,
0.7442234754562378,
0.4601554870605469
],
[
0.1335494965314865,
0.2557764947414398,
0.4601554870605469
],
[
0.24422350525856018,
0.6335495114326477,
0.03984450176358223
],
[
0,
0.5,
0.9165059924125671
],
[
0.25,
0.8798850178718567,
0.875
],
[
0.8664504885673523,
0.7557765245437622,
0.7898445129394531
],
[
0.5,
0.5,
0.8334940075874329
],
[
0.1335494965314865,
0.24422350525856018,
0.7898445129394531
],
[
0.75,
0.1201149970293045,
0.875
],
[
0.7442234754562378,
0.3664504885673523,
0.7101554870605469
],
[
0.3798849880695343,
0.25,
0.625
],
[
0,
0,
0.6665059924125671
],
[
0.6201149821281433,
0.75,
0.625
],
[
0.2557764947414398,
0.6335495114326477,
0.7101554870605469
],
[
0,
0.5,
0.5834940075874329
],
[
0.2557764947414398,
0.8664504885673523,
0.5398445129394531
],
[
0.3664504885673523,
0.24422350525856018,
0.9601554870605469
],
[
0.6335495114326477,
0.7557765245437622,
0.9601554870605469
],
[
0.7442234754562378,
0.1335494965314865,
0.5398445129394531
],
[
0.17386899888515472,
0.9260990023612976,
0.4329549968242645
],
[
0.5743474960327148,
0.6794024705886841,
0.39675548672676086
],
[
0.8261309862136841,
0.07390099763870239,
0.4329549968242645
],
[
0.6738690137863159,
0.07390099763870239,
0.3170450031757355
],
[
0.3261309862136841,
0.9260990023612976,
0.3170450031757355
],
[
0.42565250396728516,
0.32059749960899353,
0.39675548672676086
],
[
0.6718199849128723,
0.4207879900932312,
0.2660030126571655
],
[
0.07434750348329544,
0.32059749960899353,
0.35324451327323914
],
[
0.0792120024561882,
0.1718199998140335,
0.23399700224399567
],
[
0.3281799852848053,
0.5792120099067688,
0.2660030126571655
],
[
0.9256525039672852,
0.6794024705886841,
0.35324451327323914
],
[
0.17940250039100647,
0.5743474960327148,
0.14675550162792206
],
[
0.8205975294113159,
0.42565250396728516,
0.14675550162792206
],
[
0.9207879900932312,
0.8281800150871277,
0.23399700224399567
],
[
0.17940250039100647,
0.9256525039672852,
0.10324449837207794
],
[
0.5739009976387024,
0.8261309862136841,
0.18295499682426453
],
[
0.5739009976387024,
0.6738690137863159,
0.06704500317573547
],
[
0.8205975294113159,
0.07434750348329544,
0.10324449837207794
],
[
0.4260990023612976,
0.17386899888515472,
0.18295499682426453
],
[
0.1718199998140335,
0.5792120099067688,
0.4839969873428345
],
[
0.8281800150871277,
0.4207879900932312,
0.4839969873428345
],
[
0.4260990023612976,
0.3261309862136841,
0.06704500317573547
],
[
0.0792120024561882,
0.3281799852848053,
0.016002999618649483
],
[
0.9207879900932312,
0.6718199849128723,
0.016002999618649483
],
[
0.6738690137863159,
0.4260990023612976,
0.9329550266265869
],
[
0.07434750348329544,
0.17940250039100647,
0.8967555165290833
],
[
0.3261309862136841,
0.5739009976387024,
0.9329550266265869
],
[
0.17386899888515472,
0.5739009976387024,
0.8170449733734131
],
[
0.8261309862136841,
0.4260990023612976,
0.8170449733734131
],
[
0.9256525039672852,
0.8205975294113159,
0.8967555165290833
],
[
0.1718199998140335,
0.9207879900932312,
0.7660030126571655
],
[
0.5743474960327148,
0.8205975294113159,
0.8532444834709167
],
[
0.5792120099067688,
0.6718199849128723,
0.7339969873428345
],
[
0.8281800150871277,
0.0792120024561882,
0.7660030126571655
],
[
0.42565250396728516,
0.17940250039100647,
0.8532444834709167
],
[
0.6794024705886841,
0.07434750348329544,
0.6467555165290833
],
[
0.32059749960899353,
0.9256525039672852,
0.6467555165290833
],
[
0.4207879900932312,
0.3281799852848053,
0.7339969873428345
],
[
0.6794024705886841,
0.42565250396728516,
0.6032444834709167
],
[
0.07390099763870239,
0.3261309862136841,
0.6829550266265869
],
[
0.07390099763870239,
0.17386899888515472,
0.5670449733734131
],
[
0.32059749960899353,
0.5743474960327148,
0.6032444834709167
],
[
0.9260990023612976,
0.6738690137863159,
0.6829550266265869
],
[
0.6718199849128723,
0.0792120024561882,
0.9839969873428345
],
[
0.3281799852848053,
0.9207879900932312,
0.9839969873428345
],
[
0.9260990023612976,
0.8261309862136841,
0.5670449733734131
],
[
0.5792120099067688,
0.8281800150871277,
0.5160030126571655
],
[
0.4207879900932312,
0.1718199998140335,
0.5160030126571655
]
] |
{
"a": 8.896699905395508,
"b": 8.896699905395508,
"c": 26.707473754882812,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Ce2Se3
|
hard_negative
| false
| null | 0
| 0
| -2.100742
| true
|
[
"metallic"
] | null |
mp-32581
|
[
"Te",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 80
| 2
|
[
[
0.5,
0,
0.417431116104126
],
[
0.25,
0.6185858845710754,
0.375
],
[
0,
0,
0.332568883895874
],
[
0.630328357219696,
0.7431659698486328,
0.2901395261287689
],
[
0.36967161297798157,
0.2568340003490448,
0.2901395261287689
],
[
0.75,
0.38141414523124695,
0.375
],
[
0.7568340301513672,
0.13032837212085724,
0.20986047387123108
],
[
0.5,
0.5,
0.16743110120296478
],
[
0.11858585476875305,
0.25,
0.125
],
[
0.8814141154289246,
0.75,
0.125
],
[
0.2431659996509552,
0.869671642780304,
0.20986047387123108
],
[
0.5,
0,
0.08256889134645462
],
[
0.2431659996509552,
0.630328357219696,
0.04013952985405922
],
[
0.630328357219696,
0.7568340301513672,
0.9598604440689087
],
[
0.36967161297798157,
0.2431659996509552,
0.9598604440689087
],
[
0.7568340301513672,
0.36967161297798157,
0.04013952985405922
],
[
0,
0.5,
0.917431116104126
],
[
0.75,
0.11858585476875305,
0.875
],
[
0.5,
0.5,
0.832568883895874
],
[
0.13032837212085724,
0.2431659996509552,
0.7901395559310913
],
[
0.869671642780304,
0.7568340301513672,
0.7901395559310913
],
[
0.25,
0.8814141154289246,
0.875
],
[
0.2568340003490448,
0.630328357219696,
0.7098604440689087
],
[
0,
0,
0.667431116104126
],
[
0.6185858845710754,
0.75,
0.625
],
[
0.38141414523124695,
0.25,
0.625
],
[
0.7431659698486328,
0.36967161297798157,
0.7098604440689087
],
[
0,
0.5,
0.582568883895874
],
[
0.7431659698486328,
0.13032837212085724,
0.5401395559310913
],
[
0.13032837212085724,
0.2568340003490448,
0.4598604738712311
],
[
0.869671642780304,
0.7431659698486328,
0.4598604738712311
],
[
0.2568340003490448,
0.869671642780304,
0.5401395559310913
],
[
0.8250325918197632,
0.07216403633356094,
0.43309709429740906
],
[
0.42656210064888,
0.32049083709716797,
0.3966473340988159
],
[
0.17496737837791443,
0.9278359413146973,
0.43309709429740906
],
[
0.32503262162208557,
0.9278359413146973,
0.31690290570259094
],
[
0.6749674081802368,
0.07216403633356094,
0.31690290570259094
],
[
0.07343789935112,
0.32049083709716797,
0.3533526659011841
],
[
0.5734379291534424,
0.679509162902832,
0.3966473340988159
],
[
0.3244285583496094,
0.5798773765563965,
0.26609963178634644
],
[
0.9265620708465576,
0.679509162902832,
0.3533526659011841
],
[
0.9201226234436035,
0.8244285583496094,
0.23390036821365356
],
[
0.6755714416503906,
0.4201226234436035,
0.26609963178634644
],
[
0.820490837097168,
0.42656210064888,
0.14664731919765472
],
[
0.17950916290283203,
0.5734379291534424,
0.14664731919765472
],
[
0.5721640586853027,
0.8250325918197632,
0.18309710919857025
],
[
0.07987737655639648,
0.17557144165039062,
0.23390036821365356
],
[
0.820490837097168,
0.07343789935112,
0.10335267335176468
],
[
0.42783597111701965,
0.17496737837791443,
0.18309710919857025
],
[
0.42783597111701965,
0.32503262162208557,
0.06690289825201035
],
[
0.17950916290283203,
0.9265620708465576,
0.10335267335176468
],
[
0.3244285583496094,
0.9201226234436035,
0.9839003682136536
],
[
0.6755714416503906,
0.07987737655639648,
0.9839003682136536
],
[
0.07987737655639648,
0.3244285583496094,
0.016099629923701286
],
[
0.5721640586853027,
0.6749674081802368,
0.06690289825201035
],
[
0.9201226234436035,
0.6755714416503906,
0.016099629923701286
],
[
0.32503262162208557,
0.5721640586853027,
0.9330971240997314
],
[
0.9265620708465576,
0.820490837097168,
0.8966473340988159
],
[
0.6749674081802368,
0.42783597111701965,
0.9330971240997314
],
[
0.8250325918197632,
0.42783597111701965,
0.8169028759002686
],
[
0.17496737837791443,
0.5721640586853027,
0.8169028759002686
],
[
0.5734379291534424,
0.820490837097168,
0.8533526659011841
],
[
0.07343789935112,
0.17950916290283203,
0.8966473340988159
],
[
0.8244285583496094,
0.07987737655639648,
0.7660996317863464
],
[
0.42656210064888,
0.17950916290283203,
0.8533526659011841
],
[
0.4201226234436035,
0.3244285583496094,
0.7339003682136536
],
[
0.17557144165039062,
0.9201226234436035,
0.7660996317863464
],
[
0.32049083709716797,
0.9265620708465576,
0.6466473340988159
],
[
0.679509162902832,
0.07343789935112,
0.6466473340988159
],
[
0.07216403633356094,
0.32503262162208557,
0.6830971240997314
],
[
0.5798773765563965,
0.6755714416503906,
0.7339003682136536
],
[
0.32049083709716797,
0.5734379291534424,
0.6033526659011841
],
[
0.9278359413146973,
0.6749674081802368,
0.6830971240997314
],
[
0.9278359413146973,
0.8250325918197632,
0.5669028759002686
],
[
0.679509162902832,
0.42656210064888,
0.6033526659011841
],
[
0.8244285583496094,
0.4201226234436035,
0.48390036821365356
],
[
0.17557144165039062,
0.5798773765563965,
0.48390036821365356
],
[
0.5798773765563965,
0.8244285583496094,
0.5160996317863464
],
[
0.07216403633356094,
0.17496737837791443,
0.5669028759002686
],
[
0.4201226234436035,
0.17557144165039062,
0.5160996317863464
]
] |
{
"a": 9.610918998718262,
"b": 9.610918998718262,
"c": 28.920156478881836,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Pr2Te3
|
general_inorganic
| false
| null | 0.9259
| 0
| -1.716815
| false
| null | null |
mp-32586
|
[
"S",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 80
| 2
|
[
[
0.7410313487052917,
0.6390559673309326,
0.21110565960407257
],
[
0.5,
0.5,
0.6652929186820984
],
[
0.8803695440292358,
0.25,
0.625
],
[
0.5,
0,
0.5847070813179016
],
[
0.7589686512947083,
0.6390559673309326,
0.5388943552970886
],
[
0.24103136360645294,
0.3609440326690674,
0.5388943552970886
],
[
0.11963046342134476,
0.75,
0.625
],
[
0.3609440326690674,
0.7589686512947083,
0.4611056447029114
],
[
0.25,
0.11963046342134476,
0.375
],
[
0,
0.5,
0.4152929186820984
],
[
0.6390559673309326,
0.24103136360645294,
0.4611056447029114
],
[
0.75,
0.8803695440292358,
0.375
],
[
0.5,
0.5,
0.3347070813179016
],
[
0.8609440326690674,
0.24103136360645294,
0.2888943552970886
],
[
0.25896865129470825,
0.3609440326690674,
0.21110565960407257
],
[
0.13905595242977142,
0.7589686512947083,
0.2888943552970886
],
[
0.24103136360645294,
0.13905595242977142,
0.7111056447029114
],
[
0,
0,
0.1652929186820984
],
[
0.38036954402923584,
0.75,
0.125
],
[
0,
0.5,
0.08470708131790161
],
[
0.25896865129470825,
0.13905595242977142,
0.038894347846508026
],
[
0.7410313487052917,
0.8609440326690674,
0.038894347846508026
],
[
0.6196304559707642,
0.25,
0.125
],
[
0.8609440326690674,
0.25896865129470825,
0.9611056447029114
],
[
0.75,
0.6196304559707642,
0.875
],
[
0.5,
0,
0.9152929186820984
],
[
0.13905595242977142,
0.7410313487052917,
0.9611056447029114
],
[
0.25,
0.38036954402923584,
0.875
],
[
0,
0,
0.8347070813179016
],
[
0.3609440326690674,
0.7410313487052917,
0.7888943552970886
],
[
0.7589686512947083,
0.8609440326690674,
0.7111056447029114
],
[
0.6390559673309326,
0.25896865129470825,
0.7888943552970886
],
[
0.18237464129924774,
0.42753660678863525,
0.6446385383605957
],
[
0.5699933767318726,
0.1771889328956604,
0.6834434270858765
],
[
0.5699933767318726,
0.3228110671043396,
0.5665565729141235
],
[
0.43000665307044983,
0.8228110671043396,
0.6834434270858765
],
[
0.43000665307044983,
0.6771889328956604,
0.5665565729141235
],
[
0.8176253437995911,
0.5724633932113647,
0.6446385383605957
],
[
0.8176253437995911,
0.9275366067886353,
0.6053614616394043
],
[
0.6705017685890198,
0.9201300740242004,
0.4834592342376709
],
[
0.07986992597579956,
0.6705017685890198,
0.5165407657623291
],
[
0.18237464129924774,
0.07246338576078415,
0.6053614616394043
],
[
0.9201300740242004,
0.3294982314109802,
0.5165407657623291
],
[
0.07246338576078415,
0.8176253437995911,
0.3946385383605957
],
[
0.9275366067886353,
0.18237464129924774,
0.3946385383605957
],
[
0.3294982314109802,
0.07986992597579956,
0.4834592342376709
],
[
0.3228110671043396,
0.43000665307044983,
0.43344342708587646
],
[
0.1771889328956604,
0.43000665307044983,
0.31655657291412354
],
[
0.5724633932113647,
0.18237464129924774,
0.3553614616394043
],
[
0.6771889328956604,
0.5699933767318726,
0.43344342708587646
],
[
0.5798699259757996,
0.3294982314109802,
0.2334592342376709
],
[
0.42753660678863525,
0.8176253437995911,
0.3553614616394043
],
[
0.42013007402420044,
0.6705017685890198,
0.2334592342376709
],
[
0.8228110671043396,
0.5699933767318726,
0.31655657291412354
],
[
0.8294982314109802,
0.9201300740242004,
0.2665407657623291
],
[
0.17050178349018097,
0.07986992597579956,
0.2665407657623291
],
[
0.6823746562004089,
0.9275366067886353,
0.1446385383605957
],
[
0.06999336183071136,
0.6771889328956604,
0.18344342708587646
],
[
0.06999336183071136,
0.8228110671043396,
0.06655656546354294
],
[
0.9300066232681274,
0.3228110671043396,
0.18344342708587646
],
[
0.9300066232681274,
0.1771889328956604,
0.06655656546354294
],
[
0.31762537360191345,
0.07246338576078415,
0.1446385383605957
],
[
0.31762537360191345,
0.42753660678863525,
0.1053614541888237
],
[
0.17050178349018097,
0.42013007402420044,
0.9834592342376709
],
[
0.5798699259757996,
0.17050178349018097,
0.01654076762497425
],
[
0.6823746562004089,
0.5724633932113647,
0.1053614541888237
],
[
0.42013007402420044,
0.8294982314109802,
0.01654076762497425
],
[
0.5724633932113647,
0.31762537360191345,
0.8946385383605957
],
[
0.42753660678863525,
0.6823746562004089,
0.8946385383605957
],
[
0.8294982314109802,
0.5798699259757996,
0.9834592342376709
],
[
0.8228110671043396,
0.9300066232681274,
0.9334434270858765
],
[
0.6771889328956604,
0.9300066232681274,
0.8165565729141235
],
[
0.07246338576078415,
0.6823746562004089,
0.8553614616394043
],
[
0.1771889328956604,
0.06999336183071136,
0.9334434270858765
],
[
0.07986992597579956,
0.8294982314109802,
0.7334592342376709
],
[
0.9275366067886353,
0.31762537360191345,
0.8553614616394043
],
[
0.9201300740242004,
0.17050178349018097,
0.7334592342376709
],
[
0.3228110671043396,
0.06999336183071136,
0.8165565729141235
],
[
0.3294982314109802,
0.42013007402420044,
0.7665407657623291
],
[
0.6705017685890198,
0.5798699259757996,
0.7665407657623291
]
] |
{
"a": 8.602832794189453,
"b": 8.602832794189453,
"c": 25.717517852783203,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Nd2S3
|
general_inorganic
| false
| null | 1.836
| 0.019544
| -2.357039
| false
|
[
"sulfide"
] | null |
mp-32594
|
[
"Se",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 80
| 2
|
[
[
0.7410236597061157,
0.6355412602424622,
0.7106447815895081
],
[
0.2589763402938843,
0.36445873975753784,
0.7106447815895081
],
[
0,
0,
0.6660876274108887
],
[
0.38145774602890015,
0.75,
0.625
],
[
0.2589763402938843,
0.13554126024246216,
0.5393552184104919
],
[
0,
0.5,
0.5839123725891113
],
[
0.7410236597061157,
0.8644587397575378,
0.5393552184104919
],
[
0.6185422539710999,
0.25,
0.625
],
[
0.36445873975753784,
0.7589763402938843,
0.9606447815895081
],
[
0,
0.5,
0.9160876274108887
],
[
0.25,
0.11854225397109985,
0.875
],
[
0.75,
0.8814577460289001,
0.875
],
[
0.6355412602424622,
0.24102364480495453,
0.9606447815895081
],
[
0.5,
0.5,
0.8339123725891113
],
[
0.8644587397575378,
0.24102364480495453,
0.7893552184104919
],
[
0.13554126024246216,
0.7589763402938843,
0.7893552184104919
],
[
0.24102364480495453,
0.13554126024246216,
0.21064479649066925
],
[
0.7589763402938843,
0.8644587397575378,
0.21064479649066925
],
[
0.5,
0.5,
0.16608759760856628
],
[
0.8814577460289001,
0.25,
0.125
],
[
0.7589763402938843,
0.6355412602424622,
0.039355210959911346
],
[
0.5,
0,
0.08391240239143372
],
[
0.24102364480495453,
0.36445873975753784,
0.039355210959911346
],
[
0.11854225397109985,
0.75,
0.125
],
[
0.8644587397575378,
0.2589763402938843,
0.46064478158950806
],
[
0.5,
0,
0.4160875976085663
],
[
0.75,
0.6185422539710999,
0.375
],
[
0.25,
0.38145774602890015,
0.375
],
[
0.13554126024246216,
0.7410236597061157,
0.46064478158950806
],
[
0,
0,
0.3339124023914337
],
[
0.36445873975753784,
0.7410236597061157,
0.28935521841049194
],
[
0.6355412602424622,
0.2589763402938843,
0.28935521841049194
],
[
0.9314947724342346,
0.32230907678604126,
0.6837769150733948
],
[
0.6822080612182617,
0.9287569522857666,
0.6450505256652832
],
[
0.06850523501634598,
0.6776909232139587,
0.6837769150733948
],
[
0.06850523501634598,
0.8223090767860413,
0.5662230849266052
],
[
0.9314947724342346,
0.17769092321395874,
0.5662230849266052
],
[
0.6822080612182617,
0.5712430477142334,
0.6049494743347168
],
[
0.3177919387817383,
0.0712430477142334,
0.6450505256652832
],
[
0.4209440052509308,
0.8251141905784607,
0.5166367292404175
],
[
0.3177919387817383,
0.4287569522857666,
0.6049494743347168
],
[
0.6748858094215393,
0.9209440350532532,
0.9833632707595825
],
[
0.5790559649467468,
0.1748858243227005,
0.5166367292404175
],
[
0.0712430477142334,
0.8177919387817383,
0.8950505256652832
],
[
0.9287569522857666,
0.18220804631710052,
0.8950505256652832
],
[
0.6776909232139587,
0.5685052275657654,
0.9337769150733948
],
[
0.3251141905784607,
0.07905597984790802,
0.9833632707595825
],
[
0.4287569522857666,
0.8177919387817383,
0.8549494743347168
],
[
0.32230907678604126,
0.4314947724342346,
0.9337769150733948
],
[
0.17769092321395874,
0.4314947724342346,
0.8162230849266052
],
[
0.5712430477142334,
0.18220804631710052,
0.8549494743347168
],
[
0.5790559649467468,
0.3251141905784607,
0.7333632707595825
],
[
0.4209440052509308,
0.6748858094215393,
0.7333632707595825
],
[
0.1748858243227005,
0.07905597984790802,
0.7666367292404175
],
[
0.8223090767860413,
0.5685052275657654,
0.8162230849266052
],
[
0.8251141905784607,
0.9209440350532532,
0.7666367292404175
],
[
0.4314947724342346,
0.8223090767860413,
0.18377691507339478
],
[
0.18220804631710052,
0.4287569522857666,
0.145050510764122
],
[
0.5685052275657654,
0.17769092321395874,
0.18377691507339478
],
[
0.5685052275657654,
0.32230907678604126,
0.06622309237718582
],
[
0.4314947724342346,
0.6776909232139587,
0.06622309237718582
],
[
0.18220804631710052,
0.0712430477142334,
0.1049494817852974
],
[
0.8177919387817383,
0.5712430477142334,
0.145050510764122
],
[
0.9209440350532532,
0.3251141905784607,
0.016636725515127182
],
[
0.8177919387817383,
0.9287569522857666,
0.1049494817852974
],
[
0.1748858243227005,
0.4209440052509308,
0.4833632707595825
],
[
0.07905597984790802,
0.6748858094215393,
0.016636725515127182
],
[
0.5712430477142334,
0.3177919387817383,
0.3950505256652832
],
[
0.4287569522857666,
0.6822080612182617,
0.3950505256652832
],
[
0.17769092321395874,
0.06850523501634598,
0.4337769150733948
],
[
0.8251141905784607,
0.5790559649467468,
0.4833632707595825
],
[
0.9287569522857666,
0.3177919387817383,
0.3549494743347168
],
[
0.8223090767860413,
0.9314947724342346,
0.4337769150733948
],
[
0.6776909232139587,
0.9314947724342346,
0.3162230849266052
],
[
0.0712430477142334,
0.6822080612182617,
0.3549494743347168
],
[
0.07905597984790802,
0.8251141905784607,
0.23336327075958252
],
[
0.9209440350532532,
0.1748858243227005,
0.23336327075958252
],
[
0.6748858094215393,
0.5790559649467468,
0.2666367292404175
],
[
0.32230907678604126,
0.06850523501634598,
0.3162230849266052
],
[
0.3251141905784607,
0.4209440052509308,
0.2666367292404175
]
] |
{
"a": 8.836051940917969,
"b": 8.836051940917969,
"c": 26.494733810424805,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Sm2Se3
|
general_inorganic
| false
| null | 1.5046
| 0.024575
| -2.173472
| false
| null | null |
mp-32606
|
[
"P",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 80
| 2
|
[
[
0.43964311480522156,
0.8109932541847229,
0.6852647066116333
],
[
0.1900118887424469,
0.4326203167438507,
0.6401351690292358
],
[
0.560356855392456,
0.1890067607164383,
0.6852647066116333
],
[
0.560356855392456,
0.3109932541847229,
0.5647352933883667
],
[
0.43964311480522156,
0.6890067458152771,
0.5647352933883667
],
[
0.8099880814552307,
0.5673797130584717,
0.6401351690292358
],
[
0.1900118887424469,
0.06737969815731049,
0.6098648309707642
],
[
0.9153963923454285,
0.3369259238243103,
0.5188819169998169
],
[
0.8099880814552307,
0.9326202869415283,
0.6098648309707642
],
[
0.6630740761756897,
0.9153963923454285,
0.4811180830001831
],
[
0.08460359275341034,
0.6630740761756897,
0.5188819169998169
],
[
0.06737969815731049,
0.8099880814552307,
0.39013516902923584
],
[
0.9326202869415283,
0.1900118887424469,
0.39013516902923584
],
[
0.3369259238243103,
0.08460359275341034,
0.4811180830001831
],
[
0.6890067458152771,
0.560356855392456,
0.4352647066116333
],
[
0.4326203167438507,
0.8099880814552307,
0.35986483097076416
],
[
0.3109932541847229,
0.43964311480522156,
0.4352647066116333
],
[
0.1890067607164383,
0.43964311480522156,
0.3147352933883667
],
[
0.5673797130584717,
0.1900118887424469,
0.35986483097076416
],
[
0.5846036076545715,
0.3369259238243103,
0.2311180979013443
],
[
0.41539642214775085,
0.6630740761756897,
0.2311180979013443
],
[
0.8109932541847229,
0.560356855392456,
0.3147352933883667
],
[
0.1630740761756897,
0.08460359275341034,
0.2688819169998169
],
[
0.8369259238243103,
0.9153963923454285,
0.2688819169998169
],
[
0.939643144607544,
0.3109932541847229,
0.1852647215127945
],
[
0.6900119185447693,
0.9326202869415283,
0.14013516902923584
],
[
0.06035687401890755,
0.6890067458152771,
0.1852647215127945
],
[
0.06035687401890755,
0.8109932541847229,
0.0647352784872055
],
[
0.939643144607544,
0.1890067607164383,
0.0647352784872055
],
[
0.3099881112575531,
0.06737969815731049,
0.14013516902923584
],
[
0.6900119185447693,
0.5673797130584717,
0.10986483097076416
],
[
0.41539642214775085,
0.8369259238243103,
0.018881905823946
],
[
0.3099881112575531,
0.4326203167438507,
0.10986483097076416
],
[
0.1630740761756897,
0.41539642214775085,
0.9811180830001831
],
[
0.5846036076545715,
0.1630740761756897,
0.018881905823946
],
[
0.5673797130584717,
0.3099881112575531,
0.8901351690292358
],
[
0.4326203167438507,
0.6900119185447693,
0.8901351690292358
],
[
0.8369259238243103,
0.5846036076545715,
0.9811180830001831
],
[
0.1890067607164383,
0.06035687401890755,
0.9352647066116333
],
[
0.9326202869415283,
0.3099881112575531,
0.8598648309707642
],
[
0.8109932541847229,
0.939643144607544,
0.9352647066116333
],
[
0.6890067458152771,
0.939643144607544,
0.8147352933883667
],
[
0.06737969815731049,
0.6900119185447693,
0.8598648309707642
],
[
0.08460359275341034,
0.8369259238243103,
0.7311180830001831
],
[
0.9153963923454285,
0.1630740761756897,
0.7311180830001831
],
[
0.3109932541847229,
0.06035687401890755,
0.8147352933883667
],
[
0.6630740761756897,
0.5846036076545715,
0.7688819169998169
],
[
0.3369259238243103,
0.41539642214775085,
0.7688819169998169
],
[
0.5,
0.5,
0.6647210121154785
],
[
0.8781941533088684,
0.25,
0.625
],
[
0.5,
0,
0.5852789878845215
],
[
0.761082112789154,
0.6390905976295471,
0.5382168292999268
],
[
0.12180586904287338,
0.75,
0.625
],
[
0.23891788721084595,
0.36090943217277527,
0.5382168292999268
],
[
0.36090943217277527,
0.761082112789154,
0.46178317070007324
],
[
0.25,
0.12180586904287338,
0.375
],
[
0,
0.5,
0.41472098231315613
],
[
0.6390905976295471,
0.23891788721084595,
0.46178317070007324
],
[
0.75,
0.8781941533088684,
0.375
],
[
0.5,
0.5,
0.33527901768684387
],
[
0.8609094023704529,
0.23891788721084595,
0.28821682929992676
],
[
0.738917887210846,
0.6390905976295471,
0.21178318560123444
],
[
0.13909058272838593,
0.761082112789154,
0.28821682929992676
],
[
0.26108211278915405,
0.36090943217277527,
0.21178318560123444
],
[
0,
0,
0.16472099721431732
],
[
0.378194123506546,
0.75,
0.125
],
[
0,
0.5,
0.08527901023626328
],
[
0.26108211278915405,
0.13909058272838593,
0.038216814398765564
],
[
0.6218058466911316,
0.25,
0.125
],
[
0.738917887210846,
0.8609094023704529,
0.038216814398765564
],
[
0.8609094023704529,
0.26108211278915405,
0.9617831707000732
],
[
0.75,
0.6218058466911316,
0.875
],
[
0.5,
0,
0.9147210121154785
],
[
0.13909058272838593,
0.738917887210846,
0.9617831707000732
],
[
0.25,
0.378194123506546,
0.875
],
[
0,
0,
0.8352789878845215
],
[
0.36090943217277527,
0.738917887210846,
0.7882168292999268
],
[
0.23891788721084595,
0.13909058272838593,
0.7117831707000732
],
[
0.6390905976295471,
0.26108211278915405,
0.7882168292999268
],
[
0.761082112789154,
0.8609094023704529,
0.7117831707000732
]
] |
{
"a": 9.897459030151367,
"b": 9.897459030151367,
"c": 29.64801788330078,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Ba3P2
|
general_inorganic
| false
| null | 0.2508
| 0
| -0.98114
| false
| null | null |
mp-32629
|
[
"S",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 80
| 2
|
[
[
0.7438907623291016,
0.6374320387840271,
0.21074120700359344
],
[
0.5,
0.5,
0.6655308604240417
],
[
0.8803447484970093,
0.25,
0.625
],
[
0.5,
0,
0.5844691395759583
],
[
0.7561092376708984,
0.6374320387840271,
0.5392587780952454
],
[
0.24389076232910156,
0.3625679314136505,
0.5392587780952454
],
[
0.11965522170066833,
0.75,
0.625
],
[
0.3625679314136505,
0.7561092376708984,
0.46074119210243225
],
[
0,
0.5,
0.41553086042404175
],
[
0.25,
0.11965522170066833,
0.375
],
[
0.75,
0.8803447484970093,
0.375
],
[
0.6374320387840271,
0.24389076232910156,
0.46074119210243225
],
[
0.5,
0.5,
0.33446913957595825
],
[
0.8625679612159729,
0.24389076232910156,
0.28925880789756775
],
[
0.25610923767089844,
0.3625679314136505,
0.21074120700359344
],
[
0.1374320536851883,
0.7561092376708984,
0.28925880789756775
],
[
0.24389076232910156,
0.1374320536851883,
0.7107412219047546
],
[
0,
0,
0.16553087532520294
],
[
0.38034477829933167,
0.75,
0.125
],
[
0,
0.5,
0.08446912467479706
],
[
0.25610923767089844,
0.1374320536851883,
0.03925880044698715
],
[
0.7438907623291016,
0.8625679612159729,
0.03925880044698715
],
[
0.6196552515029907,
0.25,
0.125
],
[
0.8625679612159729,
0.25610923767089844,
0.9607412219047546
],
[
0.5,
0,
0.9155308604240417
],
[
0.75,
0.6196552515029907,
0.875
],
[
0.25,
0.38034477829933167,
0.875
],
[
0.1374320536851883,
0.7438907623291016,
0.9607412219047546
],
[
0,
0,
0.8344691395759583
],
[
0.3625679314136505,
0.7438907623291016,
0.7892587780952454
],
[
0.7561092376708984,
0.8625679612159729,
0.7107412219047546
],
[
0.6374320387840271,
0.25610923767089844,
0.7892587780952454
],
[
0.42659977078437805,
0.8253204226493835,
0.683074951171875
],
[
0.18074820935726166,
0.4258427023887634,
0.6456658840179443
],
[
0.5734002590179443,
0.17467956244945526,
0.683074951171875
],
[
0.5734002590179443,
0.32532045245170593,
0.566925048828125
],
[
0.42659977078437805,
0.6746795773506165,
0.566925048828125
],
[
0.18074820935726166,
0.07415729761123657,
0.6043341159820557
],
[
0.8192517757415771,
0.5741572976112366,
0.6456658840179443
],
[
0.9208405017852783,
0.33139777183532715,
0.5161921381950378
],
[
0.8192517757415771,
0.9258427023887634,
0.6043341159820557
],
[
0.6686022281646729,
0.9208405017852783,
0.48380783200263977
],
[
0.07915946841239929,
0.6686022281646729,
0.5161921381950378
],
[
0.07415729761123657,
0.8192517757415771,
0.39566588401794434
],
[
0.9258427023887634,
0.18074820935726166,
0.39566588401794434
],
[
0.6746795773506165,
0.5734002590179443,
0.433074951171875
],
[
0.33139777183532715,
0.07915946841239929,
0.48380783200263977
],
[
0.4258427023887634,
0.8192517757415771,
0.35433411598205566
],
[
0.32532045245170593,
0.42659977078437805,
0.433074951171875
],
[
0.17467956244945526,
0.42659977078437805,
0.316925048828125
],
[
0.5741572976112366,
0.18074820935726166,
0.35433411598205566
],
[
0.5791594982147217,
0.33139777183532715,
0.23380783200263977
],
[
0.4208405315876007,
0.6686022281646729,
0.23380783200263977
],
[
0.16860224306583405,
0.07915946841239929,
0.26619216799736023
],
[
0.8253204226493835,
0.5734002590179443,
0.316925048828125
],
[
0.8313977718353271,
0.9208405017852783,
0.26619216799736023
],
[
0.9265997409820557,
0.32532045245170593,
0.183074951171875
],
[
0.6807482242584229,
0.9258427023887634,
0.14566588401794434
],
[
0.07340023666620255,
0.6746795773506165,
0.183074951171875
],
[
0.07340023666620255,
0.8253204226493835,
0.0669250562787056
],
[
0.9265997409820557,
0.17467956244945526,
0.0669250562787056
],
[
0.6807482242584229,
0.5741572976112366,
0.10433411598205566
],
[
0.31925177574157715,
0.07415729761123657,
0.14566588401794434
],
[
0.4208405315876007,
0.8313977718353271,
0.01619216427206993
],
[
0.31925177574157715,
0.4258427023887634,
0.10433411598205566
],
[
0.16860224306583405,
0.4208405315876007,
0.9838078618049622
],
[
0.5791594982147217,
0.16860224306583405,
0.01619216427206993
],
[
0.5741572976112366,
0.31925177574157715,
0.8956658840179443
],
[
0.4258427023887634,
0.6807482242584229,
0.8956658840179443
],
[
0.17467956244945526,
0.07340023666620255,
0.933074951171875
],
[
0.8313977718353271,
0.5791594982147217,
0.9838078618049622
],
[
0.9258427023887634,
0.31925177574157715,
0.8543341159820557
],
[
0.8253204226493835,
0.9265997409820557,
0.933074951171875
],
[
0.6746795773506165,
0.9265997409820557,
0.816925048828125
],
[
0.07415729761123657,
0.6807482242584229,
0.8543341159820557
],
[
0.07915946841239929,
0.8313977718353271,
0.7338078618049622
],
[
0.9208405017852783,
0.16860224306583405,
0.7338078618049622
],
[
0.6686022281646729,
0.5791594982147217,
0.7661921381950378
],
[
0.32532045245170593,
0.07340023666620255,
0.816925048828125
],
[
0.33139777183532715,
0.4208405315876007,
0.7661921381950378
]
] |
{
"a": 8.527444839477539,
"b": 8.527444839477539,
"c": 25.534263610839844,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Ce2S3
|
hard_negative
| false
| null | 0
| 0.033959
| -2.37549
| true
|
[
"sulfide",
"metallic"
] | null |
mp-32635
|
[
"P",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 80
| 2
|
[
[
0.4320330023765564,
0.30780941247940063,
0.3898170292377472
],
[
0.19042955338954926,
0.9399185180664062,
0.43521714210510254
],
[
0.30957043170928955,
0.9399185180664062,
0.31478285789489746
],
[
0.8095704317092896,
0.06008147448301315,
0.43521714210510254
],
[
0.6904295682907104,
0.06008147448301315,
0.31478285789489746
],
[
0.5679669976234436,
0.6921905875205994,
0.3898170292377472
],
[
0.9320330023765564,
0.6921905875205994,
0.3601829707622528
],
[
0.9184354543685913,
0.8371205925941467,
0.2309025228023529
],
[
0.6628794074058533,
0.4184354543685913,
0.2690974771976471
],
[
0.0679670125246048,
0.30780941247940063,
0.3601829707622528
],
[
0.8078094124794006,
0.4320330023765564,
0.1398170292377472
],
[
0.33712056279182434,
0.5815645456314087,
0.2690974771976471
],
[
0.19219058752059937,
0.5679669976234436,
0.1398170292377472
],
[
0.0815645381808281,
0.16287942230701447,
0.2309025228023529
],
[
0.43991851806640625,
0.19042955338954926,
0.18521715700626373
],
[
0.43991851806640625,
0.30957043170928955,
0.06478285044431686
],
[
0.19219058752059937,
0.9320330023765564,
0.1101829782128334
],
[
0.5600814819335938,
0.8095704317092896,
0.18521715700626373
],
[
0.33712056279182434,
0.9184354543685913,
0.9809024930000305
],
[
0.8078094124794006,
0.0679670125246048,
0.1101829782128334
],
[
0.6628794074058533,
0.0815645381808281,
0.9809024930000305
],
[
0.5600814819335938,
0.6904295682907104,
0.06478285044431686
],
[
0.9184354543685913,
0.6628794074058533,
0.019097477197647095
],
[
0.0815645381808281,
0.33712056279182434,
0.019097477197647095
],
[
0.9320330023765564,
0.8078094124794006,
0.8898169994354248
],
[
0.6904295682907104,
0.43991851806640625,
0.9352171421051025
],
[
0.8095704317092896,
0.43991851806640625,
0.8147828578948975
],
[
0.30957043170928955,
0.5600814819335938,
0.9352171421051025
],
[
0.19042955338954926,
0.5600814819335938,
0.8147828578948975
],
[
0.0679670125246048,
0.19219058752059937,
0.8898169994354248
],
[
0.4320330023765564,
0.19219058752059937,
0.8601830005645752
],
[
0.4184354543685913,
0.33712056279182434,
0.7309024930000305
],
[
0.16287942230701447,
0.9184354543685913,
0.7690975069999695
],
[
0.5679669976234436,
0.8078094124794006,
0.8601830005645752
],
[
0.30780941247940063,
0.9320330023765564,
0.6398169994354248
],
[
0.8371205925941467,
0.0815645381808281,
0.7690975069999695
],
[
0.6921905875205994,
0.0679670125246048,
0.6398169994354248
],
[
0.5815645456314087,
0.6628794074058533,
0.7309024930000305
],
[
0.9399185180664062,
0.6904295682907104,
0.6852171421051025
],
[
0.9399185180664062,
0.8095704317092896,
0.5647828578948975
],
[
0.6921905875205994,
0.4320330023765564,
0.6101830005645752
],
[
0.06008147448301315,
0.30957043170928955,
0.6852171421051025
],
[
0.8371205925941467,
0.4184354543685913,
0.4809025228023529
],
[
0.30780941247940063,
0.5679669976234436,
0.6101830005645752
],
[
0.16287942230701447,
0.5815645456314087,
0.4809025228023529
],
[
0.06008147448301315,
0.19042955338954926,
0.5647828578948975
],
[
0.4184354543685913,
0.16287942230701447,
0.5190975069999695
],
[
0.5815645456314087,
0.8371205925941467,
0.5190975069999695
],
[
0.5,
0,
0.41288983821868896
],
[
0.25,
0.6209582686424255,
0.375
],
[
0,
0,
0.33711016178131104
],
[
0.647874653339386,
0.7386876344680786,
0.2874315083026886
],
[
0.352125346660614,
0.2613123953342438,
0.2874315083026886
],
[
0.75,
0.37904176115989685,
0.375
],
[
0.7613123655319214,
0.147874653339386,
0.2125684767961502
],
[
0.12095823884010315,
0.25,
0.125
],
[
0.5,
0.5,
0.16288982331752777
],
[
0.23868760466575623,
0.852125346660614,
0.2125684767961502
],
[
0.8790417313575745,
0.75,
0.125
],
[
0.5,
0,
0.08711016923189163
],
[
0.23868760466575623,
0.647874653339386,
0.03743152320384979
],
[
0.647874653339386,
0.7613123655319214,
0.962568461894989
],
[
0.352125346660614,
0.23868760466575623,
0.962568461894989
],
[
0.7613123655319214,
0.352125346660614,
0.03743152320384979
],
[
0,
0.5,
0.912889838218689
],
[
0.75,
0.12095823884010315,
0.875
],
[
0.5,
0.5,
0.837110161781311
],
[
0.147874653339386,
0.23868760466575623,
0.787431538105011
],
[
0.852125346660614,
0.7613123655319214,
0.787431538105011
],
[
0.25,
0.8790417313575745,
0.875
],
[
0.2613123953342438,
0.647874653339386,
0.712568461894989
],
[
0.6209582686424255,
0.75,
0.625
],
[
0,
0,
0.662889838218689
],
[
0.7386876344680786,
0.352125346660614,
0.712568461894989
],
[
0.37904176115989685,
0.25,
0.625
],
[
0,
0.5,
0.587110161781311
],
[
0.7386876344680786,
0.147874653339386,
0.537431538105011
],
[
0.147874653339386,
0.2613123953342438,
0.4625684916973114
],
[
0.852125346660614,
0.7386876344680786,
0.4625684916973114
],
[
0.2613123953342438,
0.852125346660614,
0.537431538105011
]
] |
{
"a": 9.355212211608887,
"b": 9.355212211608887,
"c": 27.92644500732422,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Sr3P2
|
general_inorganic
| false
| null | 0.3946
| 0
| -1.216972
| false
| null | null |
mp-32642
|
[
"S",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 80
| 2
|
[
[
0.14035649597644806,
0.26137399673461914,
0.46170574426651
],
[
0.5,
0,
0.41446274518966675
],
[
0.25,
0.6165919899940491,
0.375
],
[
0,
0,
0.33553725481033325
],
[
0.6403564810752869,
0.7386260032653809,
0.28829425573349
],
[
0.35964348912239075,
0.26137399673461914,
0.28829425573349
],
[
0.75,
0.3834080100059509,
0.375
],
[
0.7613739967346191,
0.14035649597644806,
0.21170574426651
],
[
0.5,
0.5,
0.16446274518966675
],
[
0.11659199744462967,
0.25,
0.125
],
[
0.8834080100059509,
0.75,
0.125
],
[
0.23862600326538086,
0.8596435189247131,
0.21170574426651
],
[
0.5,
0,
0.08553724735975266
],
[
0.23862600326538086,
0.6403564810752869,
0.03829424828290939
],
[
0.8596435189247131,
0.7386260032653809,
0.46170574426651
],
[
0.7613739967346191,
0.35964348912239075,
0.03829424828290939
],
[
0.6403564810752869,
0.7613739967346191,
0.96170574426651
],
[
0,
0.5,
0.9144627451896667
],
[
0.75,
0.11659199744462967,
0.875
],
[
0.5,
0.5,
0.8355372548103333
],
[
0.14035649597644806,
0.23862600326538086,
0.78829425573349
],
[
0.8596435189247131,
0.7613739967346191,
0.78829425573349
],
[
0.25,
0.8834080100059509,
0.875
],
[
0.26137399673461914,
0.6403564810752869,
0.71170574426651
],
[
0,
0,
0.6644627451896667
],
[
0.6165919899940491,
0.75,
0.625
],
[
0.3834080100059509,
0.25,
0.625
],
[
0.7386260032653809,
0.35964348912239075,
0.71170574426651
],
[
0,
0.5,
0.5855372548103333
],
[
0.7386260032653809,
0.14035649597644806,
0.53829425573349
],
[
0.35964348912239075,
0.23862600326538086,
0.96170574426651
],
[
0.26137399673461914,
0.8596435189247131,
0.53829425573349
],
[
0.8168140053749084,
0.06190050020813942,
0.43507325649261475
],
[
0.431707501411438,
0.3144780099391937,
0.39310574531555176
],
[
0.18318599462509155,
0.9380995035171509,
0.43507325649261475
],
[
0.31681400537490845,
0.9380995035171509,
0.31492674350738525
],
[
0.6831859946250916,
0.06190050020813942,
0.31492674350738525
],
[
0.568292498588562,
0.6855220198631287,
0.39310574531555176
],
[
0.3231329917907715,
0.5782564878463745,
0.26806923747062683
],
[
0.931707501411438,
0.6855220198631287,
0.35689425468444824
],
[
0.9217435121536255,
0.8231329917907715,
0.23193074762821198
],
[
0.6768670082092285,
0.4217435121536255,
0.26806923747062683
],
[
0.06829249858856201,
0.3144780099391937,
0.35689425468444824
],
[
0.8144779801368713,
0.431707501411438,
0.14310574531555176
],
[
0.18552200496196747,
0.568292498588562,
0.14310574531555176
],
[
0.0782565027475357,
0.17686699330806732,
0.23193074762821198
],
[
0.8144779801368713,
0.06829249858856201,
0.10689424723386765
],
[
0.4380995035171509,
0.18318599462509155,
0.18507325649261475
],
[
0.4380995035171509,
0.31681400537490845,
0.06492675095796585
],
[
0.18552200496196747,
0.931707501411438,
0.10689424723386765
],
[
0.5619004964828491,
0.8168140053749084,
0.18507325649261475
],
[
0.8231329917907715,
0.4217435121536255,
0.48193076252937317
],
[
0.17686699330806732,
0.5782564878463745,
0.48193076252937317
],
[
0.5619004964828491,
0.6831859946250916,
0.06492675095796585
],
[
0.9217435121536255,
0.6768670082092285,
0.018069250509142876
],
[
0.0782565027475357,
0.3231329917907715,
0.018069250509142876
],
[
0.31681400537490845,
0.5619004964828491,
0.9350732564926147
],
[
0.931707501411438,
0.8144779801368713,
0.8931057453155518
],
[
0.6831859946250916,
0.4380995035171509,
0.9350732564926147
],
[
0.8168140053749084,
0.4380995035171509,
0.8149267435073853
],
[
0.18318599462509155,
0.5619004964828491,
0.8149267435073853
],
[
0.06829249858856201,
0.18552200496196747,
0.8931057453155518
],
[
0.8231329917907715,
0.0782565027475357,
0.7680692672729492
],
[
0.431707501411438,
0.18552200496196747,
0.8568942546844482
],
[
0.4217435121536255,
0.3231329917907715,
0.7319307327270508
],
[
0.17686699330806732,
0.9217435121536255,
0.7680692672729492
],
[
0.568292498588562,
0.8144779801368713,
0.8568942546844482
],
[
0.3144780099391937,
0.931707501411438,
0.6431057453155518
],
[
0.6855220198631287,
0.06829249858856201,
0.6431057453155518
],
[
0.5782564878463745,
0.6768670082092285,
0.7319307327270508
],
[
0.3144780099391937,
0.568292498588562,
0.6068942546844482
],
[
0.9380995035171509,
0.6831859946250916,
0.6850732564926147
],
[
0.9380995035171509,
0.8168140053749084,
0.5649267435073853
],
[
0.6855220198631287,
0.431707501411438,
0.6068942546844482
],
[
0.06190050020813942,
0.31681400537490845,
0.6850732564926147
],
[
0.3231329917907715,
0.9217435121536255,
0.9819307327270508
],
[
0.6768670082092285,
0.0782565027475357,
0.9819307327270508
],
[
0.06190050020813942,
0.18318599462509155,
0.5649267435073853
],
[
0.4217435121536255,
0.17686699330806732,
0.5180692672729492
],
[
0.5782564878463745,
0.8231329917907715,
0.5180692672729492
]
] |
{
"a": 8.178533554077148,
"b": 8.178533554077148,
"c": 24.4537353515625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Lu2S3
|
general_inorganic
| false
| null | 2.0514
| 0.063275
| -2.290768
| false
|
[
"sulfide"
] | null |
mp-32645
|
[
"S",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 80
| 2
|
[
[
0.5,
0,
0.4158569872379303
],
[
0.25,
0.6195060014724731,
0.375
],
[
0,
0,
0.3341430127620697
],
[
0.6376019716262817,
0.7417010068893433,
0.28917399048805237
],
[
0.3623979985713959,
0.25829899311065674,
0.28917399048805237
],
[
0.75,
0.38049399852752686,
0.375
],
[
0.7582989931106567,
0.13760200142860413,
0.21082599461078644
],
[
0.11950600147247314,
0.25,
0.125
],
[
0.5,
0.5,
0.1658570021390915
],
[
0.8804939985275269,
0.75,
0.125
],
[
0.24170100688934326,
0.8623980283737183,
0.21082599461078644
],
[
0.5,
0,
0.08414299786090851
],
[
0.24170100688934326,
0.6376019716262817,
0.039174001663923264
],
[
0.13760200142860413,
0.25829899311065674,
0.46082600951194763
],
[
0.8623980283737183,
0.7417010068893433,
0.46082600951194763
],
[
0.7582989931106567,
0.3623979985713959,
0.039174001663923264
],
[
0,
0.5,
0.9158570170402527
],
[
0.75,
0.11950600147247314,
0.875
],
[
0.5,
0.5,
0.8341429829597473
],
[
0.13760200142860413,
0.24170100688934326,
0.7891740202903748
],
[
0.8623980283737183,
0.7582989931106567,
0.7891740202903748
],
[
0.25,
0.8804939985275269,
0.875
],
[
0.25829899311065674,
0.6376019716262817,
0.7108259797096252
],
[
0.6195060014724731,
0.75,
0.625
],
[
0,
0,
0.6658570170402527
],
[
0.38049399852752686,
0.25,
0.625
],
[
0.7417010068893433,
0.3623979985713959,
0.7108259797096252
],
[
0,
0.5,
0.5841429829597473
],
[
0.7417010068893433,
0.13760200142860413,
0.5391740202903748
],
[
0.6376019716262817,
0.7582989931106567,
0.9608259797096252
],
[
0.3623979985713959,
0.24170100688934326,
0.9608259797096252
],
[
0.25829899311065674,
0.8623980283737183,
0.5391740202903748
],
[
0.8232635259628296,
0.07031650096178055,
0.433397501707077
],
[
0.42739200592041016,
0.3180899918079376,
0.3949980139732361
],
[
0.1767365038394928,
0.9296835064888,
0.433397501707077
],
[
0.3232634961605072,
0.9296835064888,
0.316602498292923
],
[
0.6767364740371704,
0.07031650096178055,
0.316602498292923
],
[
0.07260800153017044,
0.3180899918079376,
0.3550019860267639
],
[
0.5726079940795898,
0.68190997838974,
0.3949980139732361
],
[
0.32958850264549255,
0.5801295042037964,
0.2665165066719055
],
[
0.9273920059204102,
0.68190997838974,
0.3550019860267639
],
[
0.9198704957962036,
0.8295884728431702,
0.23348349332809448
],
[
0.6704115271568298,
0.4198704957962036,
0.2665165066719055
],
[
0.81809002161026,
0.42739200592041016,
0.1449979990720749
],
[
0.18190999329090118,
0.5726079940795898,
0.1449979990720749
],
[
0.08012949675321579,
0.17041149735450745,
0.23348349332809448
],
[
0.5703164935112,
0.8232635259628296,
0.18339750170707703
],
[
0.81809002161026,
0.07260800153017044,
0.10500200092792511
],
[
0.42968350648880005,
0.1767365038394928,
0.18339750170707703
],
[
0.42968350648880005,
0.3232634961605072,
0.06660249829292297
],
[
0.18190999329090118,
0.9273920059204102,
0.10500200092792511
],
[
0.8295884728431702,
0.4198704957962036,
0.4834834933280945
],
[
0.17041149735450745,
0.5801295042037964,
0.4834834933280945
],
[
0.5703164935112,
0.6767364740371704,
0.06660249829292297
],
[
0.08012949675321579,
0.32958850264549255,
0.01651649922132492
],
[
0.9198704957962036,
0.6704115271568298,
0.01651649922132492
],
[
0.3232634961605072,
0.5703164935112,
0.9333974719047546
],
[
0.9273920059204102,
0.81809002161026,
0.8949980139732361
],
[
0.6767364740371704,
0.42968350648880005,
0.9333974719047546
],
[
0.8232635259628296,
0.42968350648880005,
0.8166025280952454
],
[
0.1767365038394928,
0.5703164935112,
0.8166025280952454
],
[
0.5726079940795898,
0.81809002161026,
0.8550019860267639
],
[
0.07260800153017044,
0.18190999329090118,
0.8949980139732361
],
[
0.8295884728431702,
0.08012949675321579,
0.7665165066719055
],
[
0.42739200592041016,
0.18190999329090118,
0.8550019860267639
],
[
0.4198704957962036,
0.32958850264549255,
0.7334834933280945
],
[
0.17041149735450745,
0.9198704957962036,
0.7665165066719055
],
[
0.3180899918079376,
0.9273920059204102,
0.6449980139732361
],
[
0.68190997838974,
0.07260800153017044,
0.6449980139732361
],
[
0.5801295042037964,
0.6704115271568298,
0.7334834933280945
],
[
0.07031650096178055,
0.3232634961605072,
0.6833974719047546
],
[
0.3180899918079376,
0.5726079940795898,
0.6050019860267639
],
[
0.9296835064888,
0.6767364740371704,
0.6833974719047546
],
[
0.9296835064888,
0.8232635259628296,
0.5666025280952454
],
[
0.68190997838974,
0.42739200592041016,
0.6050019860267639
],
[
0.32958850264549255,
0.9198704957962036,
0.9834834933280945
],
[
0.6704115271568298,
0.08012949675321579,
0.9834834933280945
],
[
0.07031650096178055,
0.1767365038394928,
0.5666025280952454
],
[
0.5801295042037964,
0.8295884728431702,
0.5165165066719055
],
[
0.4198704957962036,
0.17041149735450745,
0.5165165066719055
]
] |
{
"a": 8.493231773376465,
"b": 8.493231773376465,
"c": 25.398765563964844,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Sm2S3
|
general_inorganic
| false
| null | 1.8076
| 0.015595
| -2.351135
| false
|
[
"sulfide"
] | null |
mp-32672
|
[
"Se",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 80
| 2
|
[
[
0.7454990744590759,
0.6318851709365845,
0.21034900844097137
],
[
0.2545009255409241,
0.3681148290634155,
0.21034900844097137
],
[
0.5,
0.5,
0.6660687923431396
],
[
0.8791491985321045,
0.25,
0.625
],
[
0.7545009255409241,
0.6318851709365845,
0.5396509766578674
],
[
0.5,
0,
0.5839312076568604
],
[
0.12085077166557312,
0.75,
0.625
],
[
0.24549905955791473,
0.3681148290634155,
0.5396509766578674
],
[
0.3681148290634155,
0.7545009255409241,
0.46034902334213257
],
[
0.25,
0.12085077166557312,
0.375
],
[
0,
0.5,
0.41606879234313965
],
[
0.6318851709365845,
0.24549905955791473,
0.46034902334213257
],
[
0.75,
0.8791491985321045,
0.375
],
[
0.5,
0.5,
0.33393120765686035
],
[
0.8681148290634155,
0.24549905955791473,
0.28965097665786743
],
[
0.13188515603542328,
0.7545009255409241,
0.28965097665786743
],
[
0.24549905955791473,
0.13188515603542328,
0.7103490233421326
],
[
0.7545009255409241,
0.8681148290634155,
0.7103490233421326
],
[
0,
0,
0.16606879234313965
],
[
0.3791492283344269,
0.75,
0.125
],
[
0.2545009255409241,
0.13188515603542328,
0.03965098410844803
],
[
0,
0.5,
0.08393120765686035
],
[
0.6208508014678955,
0.25,
0.125
],
[
0.7454990744590759,
0.8681148290634155,
0.03965098410844803
],
[
0.8681148290634155,
0.2545009255409241,
0.9603490233421326
],
[
0.75,
0.6208508014678955,
0.875
],
[
0.5,
0,
0.9160687923431396
],
[
0.13188515603542328,
0.7454990744590759,
0.9603490233421326
],
[
0.25,
0.3791492283344269,
0.875
],
[
0,
0,
0.8339312076568604
],
[
0.3681148290634155,
0.7454990744590759,
0.7896509766578674
],
[
0.6318851709365845,
0.2545009255409241,
0.7896509766578674
],
[
0.17836417257785797,
0.4244210720062256,
0.6472739577293396
],
[
0.5757960677146912,
0.17319408059120178,
0.6829825043678284
],
[
0.5757960677146912,
0.3268059194087982,
0.5670174956321716
],
[
0.42420393228530884,
0.8268059492111206,
0.6829825043678284
],
[
0.42420393228530884,
0.6731940507888794,
0.5670174956321716
],
[
0.8216358423233032,
0.5755789279937744,
0.6472739577293396
],
[
0.8216358423233032,
0.9244210720062256,
0.6027260422706604
],
[
0.6720857620239258,
0.922017514705658,
0.48401445150375366
],
[
0.07798247784376144,
0.6720857620239258,
0.5159855484962463
],
[
0.17836417257785797,
0.07557892054319382,
0.6027260422706604
],
[
0.07557892054319382,
0.8216358423233032,
0.3972739577293396
],
[
0.922017514705658,
0.3279142379760742,
0.5159855484962463
],
[
0.9244210720062256,
0.17836417257785797,
0.3972739577293396
],
[
0.3279142379760742,
0.07798247784376144,
0.48401445150375366
],
[
0.3268059194087982,
0.42420393228530884,
0.43298253417015076
],
[
0.17319408059120178,
0.42420393228530884,
0.31701746582984924
],
[
0.5755789279937744,
0.17836417257785797,
0.3527260422706604
],
[
0.6731940507888794,
0.5757960677146912,
0.43298253417015076
],
[
0.4244210720062256,
0.8216358423233032,
0.3527260422706604
],
[
0.577982485294342,
0.3279142379760742,
0.23401445150375366
],
[
0.42201751470565796,
0.6720857620239258,
0.23401445150375366
],
[
0.8268059492111206,
0.5757960677146912,
0.31701746582984924
],
[
0.8279142379760742,
0.922017514705658,
0.26598554849624634
],
[
0.1720857471227646,
0.07798247784376144,
0.26598554849624634
],
[
0.6783641576766968,
0.9244210720062256,
0.1472739577293396
],
[
0.07579605281352997,
0.6731940507888794,
0.18298251926898956
],
[
0.07579605281352997,
0.8268059492111206,
0.06701748073101044
],
[
0.9242039322853088,
0.3268059194087982,
0.18298251926898956
],
[
0.9242039322853088,
0.17319408059120178,
0.06701748073101044
],
[
0.3216358423233032,
0.07557892054319382,
0.1472739577293396
],
[
0.3216358423233032,
0.4244210720062256,
0.1027260348200798
],
[
0.1720857471227646,
0.42201751470565796,
0.9840144515037537
],
[
0.577982485294342,
0.1720857471227646,
0.01598554477095604
],
[
0.6783641576766968,
0.5755789279937744,
0.1027260348200798
],
[
0.5755789279937744,
0.3216358423233032,
0.8972739577293396
],
[
0.42201751470565796,
0.8279142379760742,
0.01598554477095604
],
[
0.4244210720062256,
0.6783641576766968,
0.8972739577293396
],
[
0.8279142379760742,
0.577982485294342,
0.9840144515037537
],
[
0.8268059492111206,
0.9242039322853088,
0.9329825043678284
],
[
0.6731940507888794,
0.9242039322853088,
0.8170174956321716
],
[
0.07557892054319382,
0.6783641576766968,
0.8527260422706604
],
[
0.17319408059120178,
0.07579605281352997,
0.9329825043678284
],
[
0.9244210720062256,
0.3216358423233032,
0.8527260422706604
],
[
0.07798247784376144,
0.8279142379760742,
0.7340144515037537
],
[
0.922017514705658,
0.1720857471227646,
0.7340144515037537
],
[
0.3268059194087982,
0.07579605281352997,
0.8170174956321716
],
[
0.3279142379760742,
0.42201751470565796,
0.7659855484962463
],
[
0.6720857620239258,
0.577982485294342,
0.7659855484962463
]
] |
{
"a": 8.70331859588623,
"b": 8.70331859588623,
"c": 26.322458267211914,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Pu2Se3
|
hard_negative
| false
| null | 0.0035
| 0.087435
| -1.903298
| false
| null | null |
mp-32688
|
[
"Se",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 80
| 2
|
[
[
0.7416662573814392,
0.6354650259017944,
0.2105725109577179
],
[
0.2583337724208832,
0.36453497409820557,
0.2105725109577179
],
[
0.5,
0.5,
0.6662164330482483
],
[
0.8810666799545288,
0.25,
0.625
],
[
0.5,
0,
0.5837835669517517
],
[
0.7583337426185608,
0.6354650259017944,
0.5394275188446045
],
[
0.11893332749605179,
0.75,
0.625
],
[
0.24166624248027802,
0.36453497409820557,
0.5394275188446045
],
[
0.36453497409820557,
0.7583337426185608,
0.4605725109577179
],
[
0,
0.5,
0.4162164032459259
],
[
0.25,
0.11893332749605179,
0.375
],
[
0.75,
0.8810666799545288,
0.375
],
[
0.6354650259017944,
0.24166624248027802,
0.4605725109577179
],
[
0.5,
0.5,
0.3337835967540741
],
[
0.8645349740982056,
0.24166624248027802,
0.2894274890422821
],
[
0.13546501100063324,
0.7583337426185608,
0.2894274890422821
],
[
0.24166624248027802,
0.13546501100063324,
0.7105724811553955
],
[
0.7583337426185608,
0.8645349740982056,
0.7105724811553955
],
[
0,
0,
0.1662164032459259
],
[
0.3810666799545288,
0.75,
0.125
],
[
0,
0.5,
0.0837835893034935
],
[
0.2583337724208832,
0.13546501100063324,
0.0394274927675724
],
[
0.6189333200454712,
0.25,
0.125
],
[
0.7416662573814392,
0.8645349740982056,
0.0394274927675724
],
[
0.8645349740982056,
0.2583337724208832,
0.9605724811553955
],
[
0.5,
0,
0.9162164330482483
],
[
0.75,
0.6189333200454712,
0.875
],
[
0.25,
0.3810666799545288,
0.875
],
[
0.13546501100063324,
0.7416662573814392,
0.9605724811553955
],
[
0,
0,
0.8337835669517517
],
[
0.36453497409820557,
0.7416662573814392,
0.7894275188446045
],
[
0.6354650259017944,
0.2583337724208832,
0.7894275188446045
],
[
0.18151438236236572,
0.4277024269104004,
0.6454854607582092
],
[
0.5703490376472473,
0.17672140896320343,
0.6835107207298279
],
[
0.5703490376472473,
0.3232785761356354,
0.5664892792701721
],
[
0.4296509921550751,
0.8232786059379578,
0.6835107207298279
],
[
0.4296509921550751,
0.6767213940620422,
0.5664892792701721
],
[
0.18151438236236572,
0.0722975805401802,
0.6045145392417908
],
[
0.8184856176376343,
0.5722975730895996,
0.6454854607582092
],
[
0.8184856176376343,
0.9277024269104004,
0.6045145392417908
],
[
0.6733685731887817,
0.9205992221832275,
0.48352333903312683
],
[
0.07940077781677246,
0.6733685731887817,
0.5164766907691956
],
[
0.0722975805401802,
0.8184856176376343,
0.39548543095588684
],
[
0.9205992221832275,
0.32663145661354065,
0.5164766907691956
],
[
0.9277024269104004,
0.18151438236236572,
0.39548543095588684
],
[
0.32663145661354065,
0.07940077781677246,
0.48352333903312683
],
[
0.6767213940620422,
0.5703490376472473,
0.4335106909275055
],
[
0.3232785761356354,
0.4296509921550751,
0.4335106909275055
],
[
0.17672140896320343,
0.4296509921550751,
0.3164893090724945
],
[
0.5722975730895996,
0.18151438236236572,
0.35451456904411316
],
[
0.5794007778167725,
0.32663145661354065,
0.23352333903312683
],
[
0.4277024269104004,
0.8184856176376343,
0.35451456904411316
],
[
0.42059922218322754,
0.6733685731887817,
0.23352333903312683
],
[
0.17336854338645935,
0.07940077781677246,
0.26647666096687317
],
[
0.8232786059379578,
0.5703490376472473,
0.3164893090724945
],
[
0.8266314268112183,
0.9205992221832275,
0.26647666096687317
],
[
0.6815143823623657,
0.9277024269104004,
0.14548543095588684
],
[
0.07034901529550552,
0.6767213940620422,
0.1835107058286667
],
[
0.07034901529550552,
0.8232786059379578,
0.06648929417133331
],
[
0.9296509623527527,
0.3232785761356354,
0.1835107058286667
],
[
0.9296509623527527,
0.17672140896320343,
0.06648929417133331
],
[
0.6815143823623657,
0.5722975730895996,
0.10451456904411316
],
[
0.3184856176376343,
0.0722975805401802,
0.14548543095588684
],
[
0.3184856176376343,
0.4277024269104004,
0.10451456904411316
],
[
0.17336854338645935,
0.42059922218322754,
0.9835233092308044
],
[
0.5794007778167725,
0.17336854338645935,
0.016476662829518318
],
[
0.5722975730895996,
0.3184856176376343,
0.8954854607582092
],
[
0.42059922218322754,
0.8266314268112183,
0.016476662829518318
],
[
0.4277024269104004,
0.6815143823623657,
0.8954854607582092
],
[
0.8266314268112183,
0.5794007778167725,
0.9835233092308044
],
[
0.17672140896320343,
0.07034901529550552,
0.9335107207298279
],
[
0.8232786059379578,
0.9296509623527527,
0.9335107207298279
],
[
0.6767213940620422,
0.9296509623527527,
0.8164892792701721
],
[
0.0722975805401802,
0.6815143823623657,
0.8545145392417908
],
[
0.07940077781677246,
0.8266314268112183,
0.7335233092308044
],
[
0.9277024269104004,
0.3184856176376343,
0.8545145392417908
],
[
0.9205992221832275,
0.17336854338645935,
0.7335233092308044
],
[
0.6733685731887817,
0.5794007778167725,
0.7664766907691956
],
[
0.3232785761356354,
0.07034901529550552,
0.8164892792701721
],
[
0.32663145661354065,
0.42059922218322754,
0.7664766907691956
]
] |
{
"a": 8.941126823425293,
"b": 8.941126823425293,
"c": 26.78988265991211,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Nd2Se3
|
general_inorganic
| false
| null | 1.4781
| 0
| -2.191013
| false
| null | null |
mp-32689
|
[
"Se",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 80
| 2
|
[
[
0.5,
0,
0.4162037968635559
],
[
0.25,
0.619192361831665,
0.375
],
[
0.6355045437812805,
0.7416934967041016,
0.2894800007343292
],
[
0,
0,
0.3337962031364441
],
[
0.3644954562187195,
0.25830650329589844,
0.2894800007343292
],
[
0.75,
0.38080766797065735,
0.375
],
[
0.7583065032958984,
0.13550454378128052,
0.21051998436450958
],
[
0.11919233947992325,
0.25,
0.125
],
[
0.5,
0.5,
0.16620378196239471
],
[
0.880807638168335,
0.75,
0.125
],
[
0.24169348180294037,
0.8644954562187195,
0.21051998436450958
],
[
0.5,
0,
0.08379621803760529
],
[
0.24169348180294037,
0.6355045437812805,
0.03948001563549042
],
[
0.6355045437812805,
0.7583065032958984,
0.9605199694633484
],
[
0.3644954562187195,
0.24169348180294037,
0.9605199694633484
],
[
0.7583065032958984,
0.3644954562187195,
0.03948001563549042
],
[
0,
0.5,
0.9162037968635559
],
[
0.75,
0.11919233947992325,
0.875
],
[
0.13550454378128052,
0.24169348180294037,
0.7894800305366516
],
[
0.5,
0.5,
0.8337962031364441
],
[
0.8644954562187195,
0.7583065032958984,
0.7894800305366516
],
[
0.25,
0.880807638168335,
0.875
],
[
0.25830650329589844,
0.6355045437812805,
0.7105199694633484
],
[
0.619192361831665,
0.75,
0.625
],
[
0,
0,
0.6662037968635559
],
[
0.38080766797065735,
0.25,
0.625
],
[
0.7416934967041016,
0.3644954562187195,
0.7105199694633484
],
[
0,
0.5,
0.5837962031364441
],
[
0.7416934967041016,
0.13550454378128052,
0.5394800305366516
],
[
0.13550454378128052,
0.25830650329589844,
0.4605199992656708
],
[
0.8644954562187195,
0.7416934967041016,
0.4605199992656708
],
[
0.25830650329589844,
0.8644954562187195,
0.5394800305366516
],
[
0.8243114948272705,
0.0709683820605278,
0.4332875609397888
],
[
0.42757534980773926,
0.3189251720905304,
0.3955933153629303
],
[
0.17568852007389069,
0.9290316104888916,
0.4332875609397888
],
[
0.3243114948272705,
0.9290316104888916,
0.3167124390602112
],
[
0.6756885051727295,
0.0709683820605278,
0.3167124390602112
],
[
0.5724246501922607,
0.681074857711792,
0.3955933153629303
],
[
0.327296644449234,
0.5796999335289001,
0.2662399709224701
],
[
0.9275753498077393,
0.681074857711792,
0.3544066846370697
],
[
0.9203000664710999,
0.8272966146469116,
0.2337600439786911
],
[
0.6727033853530884,
0.42030003666877747,
0.2662399709224701
],
[
0.07242465764284134,
0.3189251720905304,
0.3544066846370697
],
[
0.818925142288208,
0.42757534980773926,
0.1455933153629303
],
[
0.1810748279094696,
0.5724246501922607,
0.1455933153629303
],
[
0.07969996333122253,
0.172703355550766,
0.2337600439786911
],
[
0.818925142288208,
0.07242465764284134,
0.1044066846370697
],
[
0.4290316104888916,
0.17568852007389069,
0.18328757584095
],
[
0.4290316104888916,
0.3243114948272705,
0.06671242415904999
],
[
0.1810748279094696,
0.9275753498077393,
0.1044066846370697
],
[
0.5709683895111084,
0.8243114948272705,
0.18328757584095
],
[
0.327296644449234,
0.9203000664710999,
0.9837600588798523
],
[
0.6727033853530884,
0.07969996333122253,
0.9837600588798523
],
[
0.5709683895111084,
0.6756885051727295,
0.06671242415904999
],
[
0.9203000664710999,
0.6727033853530884,
0.016239959746599197
],
[
0.07969996333122253,
0.327296644449234,
0.016239959746599197
],
[
0.3243114948272705,
0.5709683895111084,
0.9332875609397888
],
[
0.9275753498077393,
0.818925142288208,
0.8955932855606079
],
[
0.6756885051727295,
0.4290316104888916,
0.9332875609397888
],
[
0.8243114948272705,
0.4290316104888916,
0.8167124390602112
],
[
0.17568852007389069,
0.5709683895111084,
0.8167124390602112
],
[
0.07242465764284134,
0.1810748279094696,
0.8955932855606079
],
[
0.8272966146469116,
0.07969996333122253,
0.7662399411201477
],
[
0.42757534980773926,
0.1810748279094696,
0.8544067144393921
],
[
0.42030003666877747,
0.327296644449234,
0.7337600588798523
],
[
0.172703355550766,
0.9203000664710999,
0.7662399411201477
],
[
0.5724246501922607,
0.818925142288208,
0.8544067144393921
],
[
0.3189251720905304,
0.9275753498077393,
0.6455932855606079
],
[
0.681074857711792,
0.07242465764284134,
0.6455932855606079
],
[
0.5796999335289001,
0.6727033853530884,
0.7337600588798523
],
[
0.3189251720905304,
0.5724246501922607,
0.6044067144393921
],
[
0.9290316104888916,
0.6756885051727295,
0.6832875609397888
],
[
0.9290316104888916,
0.8243114948272705,
0.5667124390602112
],
[
0.681074857711792,
0.42757534980773926,
0.6044067144393921
],
[
0.0709683820605278,
0.3243114948272705,
0.6832875609397888
],
[
0.8272966146469116,
0.42030003666877747,
0.4837600290775299
],
[
0.172703355550766,
0.5796999335289001,
0.4837600290775299
],
[
0.0709683820605278,
0.17568852007389069,
0.5667124390602112
],
[
0.42030003666877747,
0.172703355550766,
0.5162399411201477
],
[
0.5796999335289001,
0.8272966146469116,
0.5162399411201477
]
] |
{
"a": 9.006572723388672,
"b": 9.006572723388672,
"c": 26.975927352905273,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Pr2Se3
|
general_inorganic
| false
| null | 1.4751
| 0
| -2.190778
| false
| null | null |
mp-32692
|
[
"S",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 80
| 2
|
[
[
0.25,
0.11980892717838287,
0.375
],
[
0.8609327077865601,
0.2588362991809845,
0.9610663056373596
],
[
0,
0.5,
0.41530701518058777
],
[
0.75,
0.8801910877227783,
0.375
],
[
0.5,
0.5,
0.33469298481941223
],
[
0.13906732201576233,
0.7588363289833069,
0.2889336943626404
],
[
0.7411636710166931,
0.6390672922134399,
0.21106629073619843
],
[
0.8609327077865601,
0.2411637008190155,
0.2889336943626404
],
[
0.2588362991809845,
0.36093267798423767,
0.21106629073619843
],
[
0,
0,
0.16530703008174896
],
[
0.2588362991809845,
0.13906732201576233,
0.038933705538511276
],
[
0.6198089122772217,
0.25,
0.125
],
[
0.38019105792045593,
0.75,
0.125
],
[
0,
0.5,
0.08469296991825104
],
[
0.7411636710166931,
0.8609327077865601,
0.038933705538511276
],
[
0.13906732201576233,
0.7411636710166931,
0.9610663056373596
],
[
0.75,
0.6198089122772217,
0.875
],
[
0.36093267798423767,
0.7588363289833069,
0.4610663056373596
],
[
0.5,
0,
0.9153070449829102
],
[
0.25,
0.38019105792045593,
0.875
],
[
0,
0,
0.8346929550170898
],
[
0.6390672922134399,
0.2588362991809845,
0.7889336943626404
],
[
0.2411637008190155,
0.13906732201576233,
0.7110663056373596
],
[
0.36093267798423767,
0.7411636710166931,
0.7889336943626404
],
[
0.7588363289833069,
0.8609327077865601,
0.7110663056373596
],
[
0.5,
0.5,
0.6653070449829102
],
[
0.7588363289833069,
0.6390672922134399,
0.5389336943626404
],
[
0.11980892717838287,
0.75,
0.625
],
[
0.8801910877227783,
0.25,
0.625
],
[
0.5,
0,
0.5846929550170898
],
[
0.2411637008190155,
0.36093267798423767,
0.5389336943626404
],
[
0.6390672922134399,
0.2411637008190155,
0.4610663056373596
],
[
0.9272530674934387,
0.18217182159423828,
0.3947499394416809
],
[
0.3233245611190796,
0.42942705750465393,
0.433287650346756
],
[
0.07274694740772247,
0.8178281784057617,
0.3947499394416809
],
[
0.5727469325065613,
0.18217182159423828,
0.3552500605583191
],
[
0.42725303769111633,
0.8178281784057617,
0.3552500605583191
],
[
0.6766754388809204,
0.5705729722976685,
0.433287650346756
],
[
0.17667542397975922,
0.42942705750465393,
0.316712349653244
],
[
0.4197976291179657,
0.669717013835907,
0.23357759416103363
],
[
0.830282986164093,
0.9197975993156433,
0.2664223909378052
],
[
0.8233245611190796,
0.5705729722976685,
0.316712349653244
],
[
0.5802024006843567,
0.330282986164093,
0.23357759416103363
],
[
0.07057294994592667,
0.6766754388809204,
0.18328765034675598
],
[
0.9294270277023315,
0.3233245611190796,
0.18328765034675598
],
[
0.16971701383590698,
0.0802023783326149,
0.2664223909378052
],
[
0.6821718215942383,
0.9272530674934387,
0.14474992454051971
],
[
0.9294270277023315,
0.17667542397975922,
0.06671234220266342
],
[
0.3178281784057617,
0.42725303769111633,
0.10525007545948029
],
[
0.3178281784057617,
0.07274694740772247,
0.14474992454051971
],
[
0.07057294994592667,
0.8233245611190796,
0.06671234220266342
],
[
0.5802024006843567,
0.16971701383590698,
0.01642240583896637
],
[
0.4197976291179657,
0.830282986164093,
0.01642240583896637
],
[
0.6821718215942383,
0.5727469325065613,
0.10525007545948029
],
[
0.16971701383590698,
0.4197976291179657,
0.9835776090621948
],
[
0.830282986164093,
0.5802024006843567,
0.9835776090621948
],
[
0.42725303769111633,
0.6821718215942383,
0.8947499394416809
],
[
0.8233245611190796,
0.9294270277023315,
0.9332876801490784
],
[
0.5727469325065613,
0.3178281784057617,
0.8947499394416809
],
[
0.07274694740772247,
0.6821718215942383,
0.8552500605583191
],
[
0.9272530674934387,
0.3178281784057617,
0.8552500605583191
],
[
0.17667542397975922,
0.07057294994592667,
0.9332876801490784
],
[
0.6766754388809204,
0.9294270277023315,
0.8167123198509216
],
[
0.9197975993156433,
0.16971701383590698,
0.7335776090621948
],
[
0.330282986164093,
0.4197976291179657,
0.7664223909378052
],
[
0.3233245611190796,
0.07057294994592667,
0.8167123198509216
],
[
0.0802023783326149,
0.830282986164093,
0.7335776090621948
],
[
0.5705729722976685,
0.17667542397975922,
0.6832876801490784
],
[
0.42942705750465393,
0.8233245611190796,
0.6832876801490784
],
[
0.669717013835907,
0.5802024006843567,
0.7664223909378052
],
[
0.18217182159423828,
0.42725303769111633,
0.6447499394416809
],
[
0.42942705750465393,
0.6766754388809204,
0.5667123198509216
],
[
0.8178281784057617,
0.9272530674934387,
0.6052500605583191
],
[
0.8178281784057617,
0.5727469325065613,
0.6447499394416809
],
[
0.5705729722976685,
0.3233245611190796,
0.5667123198509216
],
[
0.0802023783326149,
0.669717013835907,
0.5164223909378052
],
[
0.9197975993156433,
0.330282986164093,
0.5164223909378052
],
[
0.18217182159423828,
0.07274694740772247,
0.6052500605583191
],
[
0.669717013835907,
0.9197975993156433,
0.4835776090621948
],
[
0.330282986164093,
0.0802023783326149,
0.4835776090621948
]
] |
{
"a": 8.670625686645508,
"b": 8.670625686645508,
"c": 25.916242599487305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Pr2S3
|
general_inorganic
| false
| null | 1.9475
| 0.018679
| -2.346663
| false
|
[
"sulfide"
] | null |
mp-32736
|
[
"Se",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 80
| 2
|
[
[
0.2598539888858795,
0.36590901017189026,
0.2107519954442978
],
[
0,
0,
0.166656494140625
],
[
0.38317251205444336,
0.75,
0.125
],
[
0.2598539888858795,
0.13409100472927094,
0.03924800083041191
],
[
0,
0.5,
0.0833434984087944
],
[
0.7401459813117981,
0.8659089803695679,
0.03924800083041191
],
[
0.6168274879455566,
0.25,
0.125
],
[
0.36590901017189026,
0.7598540186882019,
0.460752010345459
],
[
0.25,
0.11682750284671783,
0.375
],
[
0,
0.5,
0.416656494140625
],
[
0.75,
0.8831725120544434,
0.375
],
[
0.6340910196304321,
0.2401459962129593,
0.460752010345459
],
[
0.5,
0.5,
0.333343505859375
],
[
0.8659089803695679,
0.2401459962129593,
0.289247989654541
],
[
0.7401459813117981,
0.6340910196304321,
0.2107519954442978
],
[
0.13409100472927094,
0.7598540186882019,
0.289247989654541
],
[
0.7598540186882019,
0.8659089803695679,
0.710752010345459
],
[
0.5,
0.5,
0.666656494140625
],
[
0.8831725120544434,
0.25,
0.625
],
[
0.7598540186882019,
0.6340910196304321,
0.539247989654541
],
[
0.5,
0,
0.583343505859375
],
[
0.2401459962129593,
0.36590901017189026,
0.539247989654541
],
[
0.11682750284671783,
0.75,
0.625
],
[
0.8659089803695679,
0.2598539888858795,
0.960752010345459
],
[
0.75,
0.6168274879455566,
0.875
],
[
0.5,
0,
0.916656494140625
],
[
0.25,
0.38317251205444336,
0.875
],
[
0.13409100472927094,
0.7401459813117981,
0.960752010345459
],
[
0,
0,
0.833343505859375
],
[
0.36590901017189026,
0.7401459813117981,
0.789247989654541
],
[
0.2401459962129593,
0.13409100472927094,
0.710752010345459
],
[
0.6340910196304321,
0.2598539888858795,
0.789247989654541
],
[
0.683399498462677,
0.9306265115737915,
0.14465349912643433
],
[
0.06509199738502502,
0.6799799799919128,
0.18455399572849274
],
[
0.9349079728126526,
0.32001999020576477,
0.18455399572849274
],
[
0.06509199738502502,
0.8200200200080872,
0.06544599682092667
],
[
0.9349079728126526,
0.17997999489307404,
0.06544599682092667
],
[
0.316600501537323,
0.06937350332736969,
0.14465349912643433
],
[
0.316600501537323,
0.4306265115737915,
0.10534650087356567
],
[
0.6773769855499268,
0.9210910201072693,
0.4825269877910614
],
[
0.5789089798927307,
0.17737700045108795,
0.017472999170422554
],
[
0.683399498462677,
0.5693734884262085,
0.10534650087356567
],
[
0.4210909903049469,
0.8226230144500732,
0.017472999170422554
],
[
0.06937350332736969,
0.816600501537323,
0.3946534991264343
],
[
0.9306265115737915,
0.183399498462677,
0.3946534991264343
],
[
0.32262301445007324,
0.0789090022444725,
0.4825269877910614
],
[
0.32001999020576477,
0.434908002614975,
0.43455401062965393
],
[
0.17997999489307404,
0.434908002614975,
0.31544598937034607
],
[
0.5693734884262085,
0.183399498462677,
0.3553465008735657
],
[
0.6799799799919128,
0.5650920271873474,
0.43455401062965393
],
[
0.5789089798927307,
0.32262301445007324,
0.2325270026922226
],
[
0.4306265115737915,
0.816600501537323,
0.3553465008735657
],
[
0.4210909903049469,
0.6773769855499268,
0.2325270026922226
],
[
0.8200200200080872,
0.5650920271873474,
0.31544598937034607
],
[
0.8226230144500732,
0.9210910201072693,
0.2674730122089386
],
[
0.17737700045108795,
0.0789090022444725,
0.2674730122089386
],
[
0.183399498462677,
0.4306265115737915,
0.6446534991264343
],
[
0.5650920271873474,
0.17997999489307404,
0.6845539808273315
],
[
0.434908002614975,
0.8200200200080872,
0.6845539808273315
],
[
0.5650920271873474,
0.32001999020576477,
0.5654460191726685
],
[
0.434908002614975,
0.6799799799919128,
0.5654460191726685
],
[
0.816600501537323,
0.5693734884262085,
0.6446534991264343
],
[
0.816600501537323,
0.9306265115737915,
0.6053465008735657
],
[
0.17737700045108795,
0.4210909903049469,
0.9825270175933838
],
[
0.0789090022444725,
0.6773769855499268,
0.5174729824066162
],
[
0.183399498462677,
0.06937350332736969,
0.6053465008735657
],
[
0.9210910201072693,
0.32262301445007324,
0.5174729824066162
],
[
0.5693734884262085,
0.316600501537323,
0.8946534991264343
],
[
0.4306265115737915,
0.683399498462677,
0.8946534991264343
],
[
0.8226230144500732,
0.5789089798927307,
0.9825270175933838
],
[
0.8200200200080872,
0.9349079728126526,
0.9345539808273315
],
[
0.6799799799919128,
0.9349079728126526,
0.8154460191726685
],
[
0.06937350332736969,
0.683399498462677,
0.8553465008735657
],
[
0.17997999489307404,
0.06509199738502502,
0.9345539808273315
],
[
0.0789090022444725,
0.8226230144500732,
0.7325270175933838
],
[
0.9306265115737915,
0.316600501537323,
0.8553465008735657
],
[
0.9210910201072693,
0.17737700045108795,
0.7325270175933838
],
[
0.32001999020576477,
0.06509199738502502,
0.8154460191726685
],
[
0.32262301445007324,
0.4210909903049469,
0.7674729824066162
],
[
0.6773769855499268,
0.5789089798927307,
0.7674729824066162
]
] |
{
"a": 8.6362943649292,
"b": 8.6362943649292,
"c": 25.899311065673828,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Er2Se3
|
general_inorganic
| false
| null | 1.6676
| 0.075612
| -2.098242
| false
| null | null |
mp-32755
|
[
"Te",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 80
| 2
|
[
[
0.25663134455680847,
0.367887943983078,
0.21007086336612701
],
[
0,
0,
0.16704195737838745
],
[
0.3807339668273926,
0.75,
0.125
],
[
0.25663134455680847,
0.1321120411157608,
0.03992912918329239
],
[
0,
0.5,
0.08295804262161255
],
[
0.7433686852455139,
0.8678879737854004,
0.03992912918329239
],
[
0.6192660331726074,
0.25,
0.125
],
[
0.8678879737854004,
0.25663134455680847,
0.9600708484649658
],
[
0.75,
0.6192660331726074,
0.875
],
[
0.5,
0,
0.9170419573783875
],
[
0.25,
0.3807339668273926,
0.875
],
[
0.1321120411157608,
0.7433686852455139,
0.9600708484649658
],
[
0,
0,
0.8329580426216125
],
[
0.367887943983078,
0.7433686852455139,
0.7899291515350342
],
[
0.7433686852455139,
0.6321120262145996,
0.21007086336612701
],
[
0.6321120262145996,
0.25663134455680847,
0.7899291515350342
],
[
0.7566313147544861,
0.8678879737854004,
0.7100708484649658
],
[
0.5,
0.5,
0.6670419573783875
],
[
0.8807339668273926,
0.25,
0.625
],
[
0.7566313147544861,
0.6321120262145996,
0.5399291515350342
],
[
0.5,
0,
0.5829580426216125
],
[
0.24336867034435272,
0.367887943983078,
0.5399291515350342
],
[
0.11926603317260742,
0.75,
0.625
],
[
0.367887943983078,
0.7566313147544861,
0.4600708782672882
],
[
0.25,
0.11926603317260742,
0.375
],
[
0,
0.5,
0.41704195737838745
],
[
0.75,
0.8807339668273926,
0.375
],
[
0.6321120262145996,
0.24336867034435272,
0.4600708782672882
],
[
0.5,
0.5,
0.33295804262161255
],
[
0.8678879737854004,
0.24336867034435272,
0.2899291217327118
],
[
0.24336867034435272,
0.1321120411157608,
0.7100708484649658
],
[
0.1321120411157608,
0.7566313147544861,
0.2899291217327118
],
[
0.9275468587875366,
0.32534635066986084,
0.1829819530248642
],
[
0.6795679926872253,
0.9265579581260681,
0.14653456211090088
],
[
0.07245311141014099,
0.6746536493301392,
0.1829819530248642
],
[
0.07245311141014099,
0.8253463506698608,
0.0670180469751358
],
[
0.9275468587875366,
0.17465364933013916,
0.0670180469751358
],
[
0.32043200731277466,
0.07344206422567368,
0.14653456211090088
],
[
0.42063120007514954,
0.8252277374267578,
0.01605037972331047
],
[
0.32043200731277466,
0.4265579283237457,
0.10346543788909912
],
[
0.174772247672081,
0.42063120007514954,
0.983949601650238
],
[
0.5793688297271729,
0.174772247672081,
0.01605037972331047
],
[
0.6795679926872253,
0.5734420418739319,
0.10346543788909912
],
[
0.5734420418739319,
0.32043200731277466,
0.8965345621109009
],
[
0.4265579283237457,
0.6795679926872253,
0.8965345621109009
],
[
0.8252277374267578,
0.5793688297271729,
0.983949601650238
],
[
0.9265579581260681,
0.32043200731277466,
0.8534654378890991
],
[
0.8253463506698608,
0.9275468587875366,
0.9329819679260254
],
[
0.6746536493301392,
0.9275468587875366,
0.8170180320739746
],
[
0.07344206422567368,
0.6795679926872253,
0.8534654378890991
],
[
0.17465364933013916,
0.07245311141014099,
0.9329819679260254
],
[
0.5793688297271729,
0.3252277374267578,
0.23394961655139923
],
[
0.42063120007514954,
0.6747722625732422,
0.23394961655139923
],
[
0.32534635066986084,
0.07245311141014099,
0.8170180320739746
],
[
0.3252277374267578,
0.42063120007514954,
0.766050398349762
],
[
0.6747722625732422,
0.5793688297271729,
0.766050398349762
],
[
0.427546888589859,
0.8253463506698608,
0.6829819679260254
],
[
0.17956797778606415,
0.4265579283237457,
0.6465345621109009
],
[
0.5724531412124634,
0.17465364933013916,
0.6829819679260254
],
[
0.5724531412124634,
0.32534635066986084,
0.5670180320739746
],
[
0.427546888589859,
0.6746536493301392,
0.5670180320739746
],
[
0.8204320073127747,
0.5734420418739319,
0.6465345621109009
],
[
0.9206311702728271,
0.3252277374267578,
0.516050398349762
],
[
0.8204320073127747,
0.9265579581260681,
0.6034654378890991
],
[
0.6747722625732422,
0.9206311702728271,
0.4839496314525604
],
[
0.07936880737543106,
0.6747722625732422,
0.516050398349762
],
[
0.17956797778606415,
0.07344206422567368,
0.6034654378890991
],
[
0.07344206422567368,
0.8204320073127747,
0.3965345621109009
],
[
0.9265579581260681,
0.17956797778606415,
0.3965345621109009
],
[
0.3252277374267578,
0.07936880737543106,
0.4839496314525604
],
[
0.4265579283237457,
0.8204320073127747,
0.3534654378890991
],
[
0.32534635066986084,
0.427546888589859,
0.432981938123703
],
[
0.17465364933013916,
0.427546888589859,
0.317018061876297
],
[
0.5734420418739319,
0.17956797778606415,
0.3534654378890991
],
[
0.6746536493301392,
0.5724531412124634,
0.432981938123703
],
[
0.07936880737543106,
0.8252277374267578,
0.733949601650238
],
[
0.9206311702728271,
0.174772247672081,
0.733949601650238
],
[
0.8253463506698608,
0.5724531412124634,
0.317018061876297
],
[
0.8252277374267578,
0.9206311702728271,
0.2660503685474396
],
[
0.174772247672081,
0.07936880737543106,
0.2660503685474396
]
] |
{
"a": 9.704580307006836,
"b": 9.704580307006836,
"c": 29.187435150146484,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
La2Te3
|
general_inorganic
| false
| null | 1.0395
| 0
| -1.857415
| false
| null | null |
mp-32787
|
[
"S",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 80
| 2
|
[
[
0,
0,
0.1657399982213974
],
[
0.38141900300979614,
0.75,
0.125
],
[
0.2595289945602417,
0.1383579969406128,
0.0389459989964962
],
[
0,
0.5,
0.0842600017786026
],
[
0.6185809969902039,
0.25,
0.125
],
[
0.7404710054397583,
0.8616420030593872,
0.0389459989964962
],
[
0.3616420030593872,
0.7595289945602417,
0.4610539972782135
],
[
0.25,
0.11858099699020386,
0.375
],
[
0,
0.5,
0.4157400131225586
],
[
0.75,
0.8814190030097961,
0.375
],
[
0.6383579969406128,
0.2404710054397583,
0.4610539972782135
],
[
0.5,
0.5,
0.3342599868774414
],
[
0.8616420030593872,
0.2404710054397583,
0.2889460027217865
],
[
0.7404710054397583,
0.6383579969406128,
0.2110539972782135
],
[
0.2595289945602417,
0.3616420030593872,
0.2110539972782135
],
[
0.1383579969406128,
0.7595289945602417,
0.2889460027217865
],
[
0.5,
0.5,
0.6657400131225586
],
[
0.8814190030097961,
0.25,
0.625
],
[
0.7595289945602417,
0.6383579969406128,
0.5389459729194641
],
[
0.5,
0,
0.5842599868774414
],
[
0.11858099699020386,
0.75,
0.625
],
[
0.2404710054397583,
0.3616420030593872,
0.5389459729194641
],
[
0.8616420030593872,
0.2595289945602417,
0.9610540270805359
],
[
0.75,
0.6185809969902039,
0.875
],
[
0.5,
0,
0.9157400131225586
],
[
0.25,
0.38141900300979614,
0.875
],
[
0.1383579969406128,
0.7404710054397583,
0.9610540270805359
],
[
0,
0,
0.8342599868774414
],
[
0.3616420030593872,
0.7404710054397583,
0.7889459729194641
],
[
0.2404710054397583,
0.1383579969406128,
0.7110540270805359
],
[
0.7595289945602417,
0.8616420030593872,
0.7110540270805359
],
[
0.6383579969406128,
0.2595289945602417,
0.7889459729194641
],
[
0.6837249994277954,
0.9296380281448364,
0.14423899352550507
],
[
0.06639549881219864,
0.679916501045227,
0.18430350720882416
],
[
0.9336044788360596,
0.32008349895477295,
0.18430350720882416
],
[
0.06639549881219864,
0.820083498954773,
0.06569650024175644
],
[
0.9336044788360596,
0.17991650104522705,
0.06569650024175644
],
[
0.6837249994277954,
0.5703619718551636,
0.10576099902391434
],
[
0.3162750005722046,
0.07036200165748596,
0.14423899352550507
],
[
0.3162750005722046,
0.42963799834251404,
0.10576099902391434
],
[
0.6739019751548767,
0.9210489988327026,
0.4826650023460388
],
[
0.5789510011672974,
0.1739020049571991,
0.01733499951660633
],
[
0.07036200165748596,
0.8162750005722046,
0.39423900842666626
],
[
0.42104899883270264,
0.8260980248451233,
0.01733499951660633
],
[
0.9296380281448364,
0.1837249994277954,
0.39423900842666626
],
[
0.3260979950428009,
0.07895100116729736,
0.4826650023460388
],
[
0.679916501045227,
0.5663955211639404,
0.43430349230766296
],
[
0.32008349895477295,
0.43360450863838196,
0.43430349230766296
],
[
0.17991650104522705,
0.43360450863838196,
0.31569650769233704
],
[
0.5703619718551636,
0.1837249994277954,
0.35576099157333374
],
[
0.42963799834251404,
0.8162750005722046,
0.35576099157333374
],
[
0.5789510011672974,
0.3260979950428009,
0.23266500234603882
],
[
0.42104899883270264,
0.6739019751548767,
0.23266500234603882
],
[
0.1739020049571991,
0.07895100116729736,
0.2673349976539612
],
[
0.820083498954773,
0.5663955211639404,
0.31569650769233704
],
[
0.8260980248451233,
0.9210489988327026,
0.2673349976539612
],
[
0.1837249994277954,
0.42963799834251404,
0.6442390084266663
],
[
0.5663955211639404,
0.17991650104522705,
0.6843035221099854
],
[
0.43360450863838196,
0.820083498954773,
0.6843035221099854
],
[
0.5663955211639404,
0.32008349895477295,
0.5656964778900146
],
[
0.43360450863838196,
0.679916501045227,
0.5656964778900146
],
[
0.1837249994277954,
0.07036200165748596,
0.6057609915733337
],
[
0.8162750005722046,
0.5703619718551636,
0.6442390084266663
],
[
0.8162750005722046,
0.9296380281448364,
0.6057609915733337
],
[
0.1739020049571991,
0.42104899883270264,
0.9826650023460388
],
[
0.07895100116729736,
0.6739019751548767,
0.5173349976539612
],
[
0.5703619718551636,
0.3162750005722046,
0.8942390084266663
],
[
0.9210489988327026,
0.3260979950428009,
0.5173349976539612
],
[
0.42963799834251404,
0.6837249994277954,
0.8942390084266663
],
[
0.8260980248451233,
0.5789510011672974,
0.9826650023460388
],
[
0.17991650104522705,
0.06639549881219864,
0.9343035221099854
],
[
0.820083498954773,
0.9336044788360596,
0.9343035221099854
],
[
0.679916501045227,
0.9336044788360596,
0.8156964778900146
],
[
0.07036200165748596,
0.6837249994277954,
0.8557609915733337
],
[
0.9296380281448364,
0.3162750005722046,
0.8557609915733337
],
[
0.07895100116729736,
0.8260980248451233,
0.7326650023460388
],
[
0.9210489988327026,
0.1739020049571991,
0.7326650023460388
],
[
0.6739019751548767,
0.5789510011672974,
0.7673349976539612
],
[
0.32008349895477295,
0.06639549881219864,
0.8156964778900146
],
[
0.3260979950428009,
0.42104899883270264,
0.7673349976539612
]
] |
{
"a": 8.28668212890625,
"b": 8.28668212890625,
"c": 24.78034782409668,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Ho2S3
|
general_inorganic
| false
| null | 1.9342
| 0.03467
| -2.341741
| false
|
[
"sulfide"
] | null |
mp-32798
|
[
"Se",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 80
| 2
|
[
[
0.862504780292511,
0.741532027721405,
0.9609018564224243
],
[
0.5,
0,
0.915611982345581
],
[
0.25,
0.62006676197052,
0.875
],
[
0,
0,
0.834388017654419
],
[
0.637495219707489,
0.741532027721405,
0.7890981435775757
],
[
0.75,
0.37993326783180237,
0.875
],
[
0.3625048100948334,
0.2584679424762726,
0.7890981435775757
],
[
0.758467972278595,
0.13749518990516663,
0.7109018564224243
],
[
0.12006673216819763,
0.25,
0.625
],
[
0.5,
0.5,
0.665611982345581
],
[
0.87993323802948,
0.75,
0.625
],
[
0.24153204262256622,
0.862504780292511,
0.7109018564224243
],
[
0.5,
0,
0.584388017654419
],
[
0.24153204262256622,
0.637495219707489,
0.5390981435775757
],
[
0.13749518990516663,
0.2584679424762726,
0.9609018564224243
],
[
0.758467972278595,
0.3625048100948334,
0.5390981435775757
],
[
0.3625048100948334,
0.24153204262256622,
0.4609018862247467
],
[
0,
0.5,
0.41561198234558105
],
[
0.75,
0.12006673216819763,
0.375
],
[
0.5,
0.5,
0.33438801765441895
],
[
0.13749518990516663,
0.24153204262256622,
0.2890981137752533
],
[
0.25,
0.87993323802948,
0.375
],
[
0.862504780292511,
0.758467972278595,
0.2890981137752533
],
[
0.2584679424762726,
0.637495219707489,
0.2109018713235855
],
[
0.62006676197052,
0.75,
0.125
],
[
0,
0,
0.16561198234558105
],
[
0.37993326783180237,
0.25,
0.125
],
[
0.741532027721405,
0.3625048100948334,
0.2109018713235855
],
[
0,
0.5,
0.08438801765441895
],
[
0.741532027721405,
0.13749518990516663,
0.03909812495112419
],
[
0.637495219707489,
0.758467972278595,
0.4609018862247467
],
[
0.2584679424762726,
0.862504780292511,
0.03909812495112419
],
[
0.427612841129303,
0.3183378279209137,
0.8951429724693298
],
[
0.1762242615222931,
0.9296906590461731,
0.9333832859992981
],
[
0.8237757682800293,
0.0703093633055687,
0.9333832859992981
],
[
0.3237757384777069,
0.9296906590461731,
0.8166167140007019
],
[
0.6762242317199707,
0.0703093633055687,
0.8166167140007019
],
[
0.572387158870697,
0.6816621422767639,
0.8951429724693298
],
[
0.07238714396953583,
0.3183378279209137,
0.8548570275306702
],
[
0.927612841129303,
0.6816621422767639,
0.8548570275306702
],
[
0.9203239679336548,
0.8285897970199585,
0.7335087060928345
],
[
0.6714102029800415,
0.4203239679336548,
0.7664912939071655
],
[
0.8183378577232361,
0.427612841129303,
0.6451429724693298
],
[
0.3285897970199585,
0.5796760320663452,
0.7664912939071655
],
[
0.1816621720790863,
0.572387158870697,
0.6451429724693298
],
[
0.5703093409538269,
0.8237757682800293,
0.6833832859992981
],
[
0.07967603206634521,
0.1714102178812027,
0.7335087060928345
],
[
0.4296906292438507,
0.1762242615222931,
0.6833832859992981
],
[
0.4296906292438507,
0.3237757384777069,
0.5666167140007019
],
[
0.1816621720790863,
0.927612841129303,
0.6048570275306702
],
[
0.8285897970199585,
0.4203239679336548,
0.9835087060928345
],
[
0.8183378577232361,
0.07238714396953583,
0.6048570275306702
],
[
0.1714102178812027,
0.5796760320663452,
0.9835087060928345
],
[
0.5703093409538269,
0.6762242317199707,
0.5666167140007019
],
[
0.07967603206634521,
0.3285897970199585,
0.5164912939071655
],
[
0.9203239679336548,
0.6714102029800415,
0.5164912939071655
],
[
0.927612841129303,
0.8183378577232361,
0.39514297246932983
],
[
0.6762242317199707,
0.4296906292438507,
0.4333832561969757
],
[
0.3237757384777069,
0.5703093409538269,
0.4333832561969757
],
[
0.8237757682800293,
0.4296906292438507,
0.3166167438030243
],
[
0.1762242615222931,
0.5703093409538269,
0.3166167438030243
],
[
0.07238714396953583,
0.1816621720790863,
0.39514297246932983
],
[
0.572387158870697,
0.8183378577232361,
0.35485702753067017
],
[
0.427612841129303,
0.1816621720790863,
0.35485702753067017
],
[
0.4203239679336548,
0.3285897970199585,
0.23350869119167328
],
[
0.1714102178812027,
0.9203239679336548,
0.2664912939071655
],
[
0.3183378279209137,
0.927612841129303,
0.14514297246932983
],
[
0.8285897970199585,
0.07967603206634521,
0.2664912939071655
],
[
0.6816621422767639,
0.07238714396953583,
0.14514297246932983
],
[
0.0703093633055687,
0.3237757384777069,
0.1833832710981369
],
[
0.5796760320663452,
0.6714102029800415,
0.23350869119167328
],
[
0.9296906590461731,
0.6762242317199707,
0.1833832710981369
],
[
0.9296906590461731,
0.8237757682800293,
0.0666167363524437
],
[
0.6816621422767639,
0.427612841129303,
0.10485702753067017
],
[
0.3285897970199585,
0.9203239679336548,
0.4835087060928345
],
[
0.3183378279209137,
0.572387158870697,
0.10485702753067017
],
[
0.6714102029800415,
0.07967603206634521,
0.4835087060928345
],
[
0.0703093633055687,
0.1762242615222931,
0.0666167363524437
],
[
0.5796760320663452,
0.8285897970199585,
0.016491305083036423
],
[
0.4203239679336548,
0.1714102178812027,
0.016491305083036423
]
] |
{
"a": 9.109454154968262,
"b": 9.109454154968262,
"c": 27.260009765625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
La2Se3
|
general_inorganic
| false
| null | 1.58
| 0
| -2.342295
| false
| null | null |
mp-32800
|
[
"S",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 80
| 2
|
[
[
0.7403132319450378,
0.6427304744720459,
0.2117113620042801
],
[
0,
0,
0.16446854174137115
],
[
0.3797949552536011,
0.75,
0.125
],
[
0.25968676805496216,
0.1427304595708847,
0.03828863427042961
],
[
0,
0.5,
0.08553145825862885
],
[
0.7403132319450378,
0.8572695255279541,
0.03828863427042961
],
[
0.6202050447463989,
0.25,
0.125
],
[
0.3572695255279541,
0.7596867680549622,
0.4617113769054413
],
[
0,
0.5,
0.41446852684020996
],
[
0.25,
0.12020505219697952,
0.375
],
[
0.6427304744720459,
0.24031324684619904,
0.4617113769054413
],
[
0.75,
0.8797949552536011,
0.375
],
[
0.5,
0.5,
0.33553147315979004
],
[
0.8572695255279541,
0.24031324684619904,
0.2882886230945587
],
[
0.1427304595708847,
0.7596867680549622,
0.2882886230945587
],
[
0.25968676805496216,
0.3572695255279541,
0.2117113620042801
],
[
0.24031324684619904,
0.1427304595708847,
0.7117113471031189
],
[
0.5,
0.5,
0.66446852684021
],
[
0.8797949552536011,
0.25,
0.625
],
[
0.7596867680549622,
0.6427304744720459,
0.5382886528968811
],
[
0.5,
0,
0.58553147315979
],
[
0.24031324684619904,
0.3572695255279541,
0.5382886528968811
],
[
0.12020505219697952,
0.75,
0.625
],
[
0.8572695255279541,
0.25968676805496216,
0.9617113471031189
],
[
0.5,
0,
0.91446852684021
],
[
0.75,
0.6202050447463989,
0.875
],
[
0.1427304595708847,
0.7403132319450378,
0.9617113471031189
],
[
0.25,
0.3797949552536011,
0.875
],
[
0,
0,
0.83553147315979
],
[
0.3572695255279541,
0.7403132319450378,
0.7882886528968811
],
[
0.6427304744720459,
0.25968676805496216,
0.7882886528968811
],
[
0.7596867680549622,
0.8572695255279541,
0.7117113471031189
],
[
0.9296538829803467,
0.32316720485687256,
0.18315862119197845
],
[
0.6829695701599121,
0.9272458553314209,
0.14413926005363464
],
[
0.07034610211849213,
0.6768327951431274,
0.18315862119197845
],
[
0.07034610211849213,
0.8231672048568726,
0.06684137880802155
],
[
0.9296538829803467,
0.17683279514312744,
0.06684137880802155
],
[
0.3170304000377655,
0.0727541595697403,
0.14413926005363464
],
[
0.4184611737728119,
0.8343483209609985,
0.01676245592534542
],
[
0.3170304000377655,
0.4272458255290985,
0.10586073994636536
],
[
0.6656516790390015,
0.9184612035751343,
0.48323753476142883
],
[
0.5815387964248657,
0.16565164923667908,
0.01676245592534542
],
[
0.6829695701599121,
0.5727541446685791,
0.10586073994636536
],
[
0.0727541595697403,
0.8170304298400879,
0.39413926005363464
],
[
0.9272458553314209,
0.1829695850610733,
0.39413926005363464
],
[
0.3343483507633209,
0.08153881132602692,
0.48323753476142883
],
[
0.4272458255290985,
0.8170304298400879,
0.35586073994636536
],
[
0.32316720485687256,
0.42965391278266907,
0.43315860629081726
],
[
0.17683279514312744,
0.42965391278266907,
0.31684139370918274
],
[
0.5727541446685791,
0.1829695850610733,
0.35586073994636536
],
[
0.6768327951431274,
0.5703461170196533,
0.43315860629081726
],
[
0.5815387964248657,
0.3343483507633209,
0.23323754966259003
],
[
0.4184611737728119,
0.6656516790390015,
0.23323754966259003
],
[
0.8231672048568726,
0.5703461170196533,
0.31684139370918274
],
[
0.8343483209609985,
0.9184612035751343,
0.26676246523857117
],
[
0.16565164923667908,
0.08153881132602692,
0.26676246523857117
],
[
0.42965391278266907,
0.8231672048568726,
0.6831586360931396
],
[
0.1829695850610733,
0.4272458255290985,
0.6441392302513123
],
[
0.5703461170196533,
0.17683279514312744,
0.6831586360931396
],
[
0.5703461170196533,
0.32316720485687256,
0.5668413639068604
],
[
0.42965391278266907,
0.6768327951431274,
0.5668413639068604
],
[
0.8170304298400879,
0.5727541446685791,
0.6441392302513123
],
[
0.9184612035751343,
0.3343483507633209,
0.5167624354362488
],
[
0.8170304298400879,
0.9272458553314209,
0.6058607697486877
],
[
0.16565164923667908,
0.4184611737728119,
0.9832375645637512
],
[
0.08153881132602692,
0.6656516790390015,
0.5167624354362488
],
[
0.1829695850610733,
0.0727541595697403,
0.6058607697486877
],
[
0.5727541446685791,
0.3170304000377655,
0.8941392302513123
],
[
0.4272458255290985,
0.6829695701599121,
0.8941392302513123
],
[
0.8343483209609985,
0.5815387964248657,
0.9832375645637512
],
[
0.9272458553314209,
0.3170304000377655,
0.8558607697486877
],
[
0.8231672048568726,
0.9296538829803467,
0.9331586360931396
],
[
0.6768327951431274,
0.9296538829803467,
0.8168413639068604
],
[
0.0727541595697403,
0.6829695701599121,
0.8558607697486877
],
[
0.17683279514312744,
0.07034610211849213,
0.9331586360931396
],
[
0.08153881132602692,
0.8343483209609985,
0.7332375645637512
],
[
0.9184612035751343,
0.16565164923667908,
0.7332375645637512
],
[
0.32316720485687256,
0.07034610211849213,
0.8168413639068604
],
[
0.3343483507633209,
0.4184611737728119,
0.7667624354362488
],
[
0.6656516790390015,
0.5815387964248657,
0.7667624354362488
]
] |
{
"a": 9.084232330322266,
"b": 9.084232330322266,
"c": 27.105268478393555,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Ac2S3
|
general_inorganic
| false
| null | 2.2962
| 0
| -2.493064
| false
|
[
"sulfide"
] | null |
mp-32826
|
[
"S",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 80
| 2
|
[
[
0.26125362515449524,
0.35856884717941284,
0.7118716239929199
],
[
0.5,
0.5,
0.16400659084320068
],
[
0.8819923400878906,
0.25,
0.125
],
[
0.7612535953521729,
0.6414311528205872,
0.03812835365533829
],
[
0.5,
0,
0.08599340170621872
],
[
0.11800766736268997,
0.75,
0.125
],
[
0.23874638974666595,
0.35856884717941284,
0.03812835365533829
],
[
0.35856884717941284,
0.7612535953521729,
0.9618716239929199
],
[
0.25,
0.11800766736268997,
0.875
],
[
0,
0.5,
0.9140065908432007
],
[
0.75,
0.8819923400878906,
0.875
],
[
0.6414311528205872,
0.23874638974666595,
0.9618716239929199
],
[
0.5,
0.5,
0.8359934091567993
],
[
0.8585688471794128,
0.23874638974666595,
0.7881283760070801
],
[
0.7387464046478271,
0.6414311528205872,
0.7118716239929199
],
[
0.14143116772174835,
0.7612535953521729,
0.7881283760070801
],
[
0.7612535953521729,
0.8585688471794128,
0.21187163889408112
],
[
0,
0,
0.6640065908432007
],
[
0.3819923400878906,
0.75,
0.625
],
[
0.26125362515449524,
0.14143116772174835,
0.5381283760070801
],
[
0,
0.5,
0.5859934091567993
],
[
0.6180076599121094,
0.25,
0.625
],
[
0.7387464046478271,
0.8585688471794128,
0.5381283760070801
],
[
0.8585688471794128,
0.26125362515449524,
0.4618716537952423
],
[
0.75,
0.6180076599121094,
0.375
],
[
0.5,
0,
0.4140065908432007
],
[
0.25,
0.3819923400878906,
0.375
],
[
0.14143116772174835,
0.7387464046478271,
0.4618716537952423
],
[
0,
0,
0.3359934091567993
],
[
0.35856884717941284,
0.7387464046478271,
0.2881283462047577
],
[
0.23874638974666595,
0.14143116772174835,
0.21187163889408112
],
[
0.6414311528205872,
0.26125362515449524,
0.2881283462047577
],
[
0.4362789988517761,
0.8176915645599365,
0.18472884595394135
],
[
0.18458999693393707,
0.43081849813461304,
0.14307409524917603
],
[
0.5637210011482239,
0.18230846524238586,
0.18472884595394135
],
[
0.5637210011482239,
0.31769153475761414,
0.06527116149663925
],
[
0.4362789988517761,
0.6823084354400635,
0.06527116149663925
],
[
0.18458999693393707,
0.06918148696422577,
0.10692589730024338
],
[
0.8154100179672241,
0.569181501865387,
0.14307409524917603
],
[
0.9219319820404053,
0.3242461681365967,
0.017583634704351425
],
[
0.8154100179672241,
0.930818498134613,
0.10692589730024338
],
[
0.6757538318634033,
0.9219319820404053,
0.9824163913726807
],
[
0.07806804776191711,
0.6757538318634033,
0.017583634704351425
],
[
0.06918148696422577,
0.8154100179672241,
0.893074095249176
],
[
0.930818498134613,
0.18458999693393707,
0.893074095249176
],
[
0.6823084354400635,
0.5637210011482239,
0.9347288608551025
],
[
0.3242461681365967,
0.07806804776191711,
0.9824163913726807
],
[
0.43081849813461304,
0.8154100179672241,
0.856925904750824
],
[
0.31769153475761414,
0.4362789988517761,
0.9347288608551025
],
[
0.18230846524238586,
0.4362789988517761,
0.8152711391448975
],
[
0.569181501865387,
0.18458999693393707,
0.856925904750824
],
[
0.5780680179595947,
0.3242461681365967,
0.7324163913726807
],
[
0.4219319522380829,
0.6757538318634033,
0.7324163913726807
],
[
0.8176915645599365,
0.5637210011482239,
0.8152711391448975
],
[
0.17575383186340332,
0.07806804776191711,
0.7675836086273193
],
[
0.8242461681365967,
0.9219319820404053,
0.7675836086273193
],
[
0.9362789988517761,
0.31769153475761414,
0.6847288608551025
],
[
0.6845899820327759,
0.930818498134613,
0.643074095249176
],
[
0.06372100859880447,
0.6823084354400635,
0.6847288608551025
],
[
0.06372100859880447,
0.8176915645599365,
0.5652711391448975
],
[
0.9362789988517761,
0.18230846524238586,
0.5652711391448975
],
[
0.6845899820327759,
0.569181501865387,
0.606925904750824
],
[
0.31540998816490173,
0.06918148696422577,
0.643074095249176
],
[
0.4219319522380829,
0.8242461681365967,
0.5175836086273193
],
[
0.31540998816490173,
0.43081849813461304,
0.606925904750824
],
[
0.17575383186340332,
0.4219319522380829,
0.4824163615703583
],
[
0.5780680179595947,
0.17575383186340332,
0.5175836086273193
],
[
0.569181501865387,
0.31540998816490173,
0.393074095249176
],
[
0.43081849813461304,
0.6845899820327759,
0.393074095249176
],
[
0.18230846524238586,
0.06372100859880447,
0.43472883105278015
],
[
0.8242461681365967,
0.5780680179595947,
0.4824163615703583
],
[
0.930818498134613,
0.31540998816490173,
0.356925904750824
],
[
0.8176915645599365,
0.9362789988517761,
0.43472883105278015
],
[
0.6823084354400635,
0.9362789988517761,
0.31527116894721985
],
[
0.06918148696422577,
0.6845899820327759,
0.356925904750824
],
[
0.07806804776191711,
0.8242461681365967,
0.23241636157035828
],
[
0.9219319820404053,
0.17575383186340332,
0.23241636157035828
],
[
0.31769153475761414,
0.06372100859880447,
0.31527116894721985
],
[
0.6757538318634033,
0.5780680179595947,
0.2675836384296417
],
[
0.3242461681365967,
0.4219319522380829,
0.2675836384296417
]
] |
{
"a": 8.320001602172852,
"b": 8.320001602172852,
"c": 24.861474990844727,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Dy2S3
|
general_inorganic
| false
| null | 1.9091
| 0.032349
| -2.347384
| false
|
[
"sulfide"
] | null |
mp-32838
|
[
"Te",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 80
| 2
|
[
[
0.7544915080070496,
0.6298679709434509,
0.040481749922037125
],
[
0.5,
0,
0.08270175009965897
],
[
0.12065950036048889,
0.75,
0.125
],
[
0.5,
0.5,
0.16729825735092163
],
[
0.24550850689411163,
0.12986800074577332,
0.20951825380325317
],
[
0.7544915080070496,
0.8701320290565491,
0.20951825380325317
],
[
0.8793405294418335,
0.25,
0.125
],
[
0.6298679709434509,
0.25449150800704956,
0.2904817461967468
],
[
0,
0,
0.33270174264907837
],
[
0.75,
0.6206594705581665,
0.375
],
[
0.25,
0.3793404996395111,
0.375
],
[
0.3701319992542267,
0.7455084919929504,
0.2904817461967468
],
[
0.5,
0,
0.41729825735092163
],
[
0.12986800074577332,
0.7455084919929504,
0.4595182538032532
],
[
0.8701320290565491,
0.25449150800704956,
0.4595182538032532
],
[
0.24550850689411163,
0.3701319992542267,
0.040481749922037125
],
[
0.25449150800704956,
0.12986800074577332,
0.5404817461967468
],
[
0,
0.5,
0.5827017426490784
],
[
0.6206594705581665,
0.25,
0.625
],
[
0,
0,
0.6672982573509216
],
[
0.7455084919929504,
0.6298679709434509,
0.7095182538032532
],
[
0.25449150800704956,
0.3701319992542267,
0.7095182538032532
],
[
0.3793404996395111,
0.75,
0.625
],
[
0.12986800074577332,
0.7544915080070496,
0.7904817461967468
],
[
0.5,
0.5,
0.8327017426490784
],
[
0.25,
0.12065950036048889,
0.875
],
[
0.75,
0.8793405294418335,
0.875
],
[
0.8701320290565491,
0.24550850689411163,
0.7904817461967468
],
[
0,
0.5,
0.9172982573509216
],
[
0.6298679709434509,
0.24550850689411163,
0.9595182538032532
],
[
0.3701319992542267,
0.7544915080070496,
0.9595182538032532
],
[
0.7455084919929504,
0.8701320290565491,
0.5404817461967468
],
[
0.5754989981651306,
0.32710549235343933,
0.0673302486538887
],
[
0.8225635290145874,
0.9245650172233582,
0.10207875072956085
],
[
0.4245010018348694,
0.6728944778442383,
0.0673302486538887
],
[
0.4245010018348694,
0.8271055221557617,
0.1826697438955307
],
[
0.5754989981651306,
0.17289449274539948,
0.1826697438955307
],
[
0.17743650078773499,
0.07543499767780304,
0.10207875072956085
],
[
0.07911399751901627,
0.8256264925003052,
0.234243243932724
],
[
0.17743650078773499,
0.42456498742103577,
0.14792124927043915
],
[
0.3256264925003052,
0.42088600993156433,
0.265756756067276
],
[
0.9208859801292419,
0.17437349259853363,
0.234243243932724
],
[
0.8225635290145874,
0.5754349827766418,
0.14792124927043915
],
[
0.9245650172233582,
0.322563499212265,
0.35207873582839966
],
[
0.07543499767780304,
0.6774364709854126,
0.35207873582839966
],
[
0.6743735074996948,
0.5791140198707581,
0.265756756067276
],
[
0.5754349827766418,
0.322563499212265,
0.39792126417160034
],
[
0.6728944778442383,
0.9245010018348694,
0.3173302412033081
],
[
0.8271055221557617,
0.9245010018348694,
0.4326697587966919
],
[
0.42456498742103577,
0.6774364709854126,
0.39792126417160034
],
[
0.32710549235343933,
0.07549899816513062,
0.3173302412033081
],
[
0.9208859801292419,
0.3256264925003052,
0.015756750479340553
],
[
0.07911399751901627,
0.6743735074996948,
0.015756750479340553
],
[
0.17289449274539948,
0.07549899816513062,
0.4326697587966919
],
[
0.17437349259853363,
0.42088600993156433,
0.484243243932724
],
[
0.8256264925003052,
0.5791140198707581,
0.484243243932724
],
[
0.07549899816513062,
0.8271055221557617,
0.5673302412033081
],
[
0.322563499212265,
0.42456498742103577,
0.6020787358283997
],
[
0.9245010018348694,
0.17289449274539948,
0.5673302412033081
],
[
0.9245010018348694,
0.32710549235343933,
0.6826697587966919
],
[
0.07549899816513062,
0.6728944778442383,
0.6826697587966919
],
[
0.6774364709854126,
0.5754349827766418,
0.6020787358283997
],
[
0.5791140198707581,
0.3256264925003052,
0.7342432737350464
],
[
0.6774364709854126,
0.9245650172233582,
0.6479212641716003
],
[
0.8256264925003052,
0.9208859801292419,
0.7657567262649536
],
[
0.42088600993156433,
0.6743735074996948,
0.7342432737350464
],
[
0.322563499212265,
0.07543499767780304,
0.6479212641716003
],
[
0.42456498742103577,
0.8225635290145874,
0.8520787358283997
],
[
0.5754349827766418,
0.17743650078773499,
0.8520787358283997
],
[
0.17437349259853363,
0.07911399751901627,
0.7657567262649536
],
[
0.07543499767780304,
0.8225635290145874,
0.8979212641716003
],
[
0.17289449274539948,
0.4245010018348694,
0.8173302412033081
],
[
0.32710549235343933,
0.4245010018348694,
0.9326697587966919
],
[
0.9245650172233582,
0.17743650078773499,
0.8979212641716003
],
[
0.8271055221557617,
0.5754989981651306,
0.8173302412033081
],
[
0.42088600993156433,
0.8256264925003052,
0.5157567262649536
],
[
0.5791140198707581,
0.17437349259853363,
0.5157567262649536
],
[
0.6728944778442383,
0.5754989981651306,
0.9326697587966919
],
[
0.6743735074996948,
0.9208859801292419,
0.9842432737350464
],
[
0.3256264925003052,
0.07911399751901627,
0.9842432737350464
]
] |
{
"a": 9.495594024658203,
"b": 9.495594024658203,
"c": 28.625783920288086,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Ce2Te3
|
hard_negative
| false
| null | 0
| 0.040066
| -1.624888
| true
|
[
"metallic"
] | null |
mp-32850
|
[
"Se",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 80
| 2
|
[
[
0.7388880252838135,
0.6346529722213745,
0.21136300265789032
],
[
0.2611120045185089,
0.3653469979763031,
0.21136300265789032
],
[
0,
0,
0.16530099511146545
],
[
0.38581299781799316,
0.75,
0.125
],
[
0.2611120045185089,
0.1346530020236969,
0.03863700106739998
],
[
0,
0.5,
0.08469899743795395
],
[
0.6141870021820068,
0.25,
0.125
],
[
0.7388880252838135,
0.8653470277786255,
0.03863700106739998
],
[
0.3653469979763031,
0.7611119747161865,
0.4613629877567291
],
[
0.25,
0.11418700218200684,
0.375
],
[
0,
0.5,
0.41530099511146545
],
[
0.75,
0.8858129978179932,
0.375
],
[
0.6346529722213745,
0.2388879954814911,
0.4613629877567291
],
[
0.5,
0.5,
0.33469900488853455
],
[
0.8653470277786255,
0.2388879954814911,
0.2886370122432709
],
[
0.1346530020236969,
0.7611119747161865,
0.2886370122432709
],
[
0.2388879954814911,
0.1346530020236969,
0.7113630175590515
],
[
0.7611119747161865,
0.8653470277786255,
0.7113630175590515
],
[
0.5,
0.5,
0.6653010249137878
],
[
0.8858129978179932,
0.25,
0.625
],
[
0.7611119747161865,
0.6346529722213745,
0.5386369824409485
],
[
0.5,
0,
0.5846989750862122
],
[
0.11418700218200684,
0.75,
0.625
],
[
0.2388879954814911,
0.3653469979763031,
0.5386369824409485
],
[
0.8653470277786255,
0.2611120045185089,
0.9613630175590515
],
[
0.75,
0.6141870021820068,
0.875
],
[
0.5,
0,
0.9153010249137878
],
[
0.25,
0.38581299781799316,
0.875
],
[
0.1346530020236969,
0.7388880252838135,
0.9613630175590515
],
[
0,
0,
0.8346989750862122
],
[
0.3653469979763031,
0.7388880252838135,
0.7886369824409485
],
[
0.6346529722213745,
0.2611120045185089,
0.7886369824409485
],
[
0.9375,
0.3185639977455139,
0.18477700650691986
],
[
0.6838700175285339,
0.9316110014915466,
0.14381100237369537
],
[
0.0625,
0.6814360022544861,
0.18477700650691986
],
[
0.0625,
0.8185639977455139,
0.06522300094366074
],
[
0.9375,
0.18143600225448608,
0.06522300094366074
],
[
0.6838700175285339,
0.5683889985084534,
0.10618899762630463
],
[
0.31613001227378845,
0.06838899850845337,
0.14381100237369537
],
[
0.4210500121116638,
0.8211699724197388,
0.017570000141859055
],
[
0.31613001227378845,
0.43161100149154663,
0.10618899762630463
],
[
0.6788300275802612,
0.9210500121116638,
0.48243001103401184
],
[
0.5789499878883362,
0.17882999777793884,
0.017570000141859055
],
[
0.06838899850845337,
0.8161299824714661,
0.3938109874725342
],
[
0.9316110014915466,
0.18387000262737274,
0.3938109874725342
],
[
0.6814360022544861,
0.5625,
0.43477699160575867
],
[
0.32117000222206116,
0.07895000278949738,
0.48243001103401184
],
[
0.43161100149154663,
0.8161299824714661,
0.3561890125274658
],
[
0.3185639977455139,
0.4375,
0.43477699160575867
],
[
0.18143600225448608,
0.4375,
0.31522300839424133
],
[
0.5683889985084534,
0.18387000262737274,
0.3561890125274658
],
[
0.5789499878883362,
0.32117000222206116,
0.23242999613285065
],
[
0.4210500121116638,
0.6788300275802612,
0.23242999613285065
],
[
0.8185639977455139,
0.5625,
0.31522300839424133
],
[
0.17882999777793884,
0.07895000278949738,
0.26756998896598816
],
[
0.8211699724197388,
0.9210500121116638,
0.26756998896598816
],
[
0.4375,
0.8185639977455139,
0.684777021408081
],
[
0.18387000262737274,
0.43161100149154663,
0.6438109874725342
],
[
0.5625,
0.18143600225448608,
0.684777021408081
],
[
0.5625,
0.3185639977455139,
0.565222978591919
],
[
0.4375,
0.6814360022544861,
0.565222978591919
],
[
0.18387000262737274,
0.06838899850845337,
0.6061890125274658
],
[
0.8161299824714661,
0.5683889985084534,
0.6438109874725342
],
[
0.9210500121116638,
0.32117000222206116,
0.5175700187683105
],
[
0.8161299824714661,
0.9316110014915466,
0.6061890125274658
],
[
0.17882999777793884,
0.4210500121116638,
0.9824299812316895
],
[
0.07895000278949738,
0.6788300275802612,
0.5175700187683105
],
[
0.5683889985084534,
0.31613001227378845,
0.8938109874725342
],
[
0.43161100149154663,
0.6838700175285339,
0.8938109874725342
],
[
0.18143600225448608,
0.0625,
0.934777021408081
],
[
0.8211699724197388,
0.5789499878883362,
0.9824299812316895
],
[
0.9316110014915466,
0.31613001227378845,
0.8561890125274658
],
[
0.8185639977455139,
0.9375,
0.934777021408081
],
[
0.6814360022544861,
0.9375,
0.815222978591919
],
[
0.06838899850845337,
0.6838700175285339,
0.8561890125274658
],
[
0.07895000278949738,
0.8211699724197388,
0.7324299812316895
],
[
0.9210500121116638,
0.17882999777793884,
0.7324299812316895
],
[
0.3185639977455139,
0.0625,
0.815222978591919
],
[
0.6788300275802612,
0.5789499878883362,
0.7675700187683105
],
[
0.32117000222206116,
0.4210500121116638,
0.7675700187683105
]
] |
{
"a": 8.609273910522461,
"b": 8.609273910522461,
"c": 25.84659194946289,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Tm2Se3
|
general_inorganic
| false
| null | 1.6964
| 0.087485
| -2.08552
| false
| null | null |
mp-32891
|
[
"S",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 80
| 2
|
[
[
0.2397024929523468,
0.13953949511051178,
0.7113829851150513
],
[
0.7602974772453308,
0.8604605197906494,
0.7113829851150513
],
[
0.5,
0.5,
0.6648880243301392
],
[
0.8816025257110596,
0.25,
0.625
],
[
0.7602974772453308,
0.6395394802093506,
0.5386170148849487
],
[
0.5,
0,
0.5851119756698608
],
[
0.11839749664068222,
0.75,
0.625
],
[
0.2397024929523468,
0.360460489988327,
0.5386170148849487
],
[
0.8604605197906494,
0.2602975070476532,
0.9613829851150513
],
[
0.5,
0,
0.9148880243301392
],
[
0.75,
0.6183974742889404,
0.875
],
[
0.25,
0.3816024959087372,
0.875
],
[
0.13953949511051178,
0.7397025227546692,
0.9613829851150513
],
[
0,
0,
0.8351119756698608
],
[
0.360460489988327,
0.7397025227546692,
0.7886170148849487
],
[
0.6395394802093506,
0.2602975070476532,
0.7886170148849487
],
[
0.7397025227546692,
0.6395394802093506,
0.21138300001621246
],
[
0.2602975070476532,
0.360460489988327,
0.21138300001621246
],
[
0,
0,
0.16488799452781677
],
[
0.3816024959087372,
0.75,
0.125
],
[
0.2602975070476532,
0.13953949511051178,
0.03861699998378754
],
[
0,
0.5,
0.08511199802160263
],
[
0.6183974742889404,
0.25,
0.125
],
[
0.7397025227546692,
0.8604605197906494,
0.03861699998378754
],
[
0.360460489988327,
0.7602974772453308,
0.46138298511505127
],
[
0,
0.5,
0.4148879945278168
],
[
0.25,
0.11839749664068222,
0.375
],
[
0.75,
0.8816025257110596,
0.375
],
[
0.6395394802093506,
0.2397024929523468,
0.46138298511505127
],
[
0.5,
0.5,
0.3351120054721832
],
[
0.8604605197906494,
0.2397024929523468,
0.28861701488494873
],
[
0.13953949511051178,
0.7602974772453308,
0.28861701488494873
],
[
0.43455448746681213,
0.8193544745445251,
0.6843600273132324
],
[
0.18373450636863708,
0.4298354983329773,
0.6438009738922119
],
[
0.5654454827308655,
0.18064549565315247,
0.6843600273132324
],
[
0.5654454827308655,
0.31935450434684753,
0.5656399726867676
],
[
0.43455448746681213,
0.6806455254554749,
0.5656399726867676
],
[
0.8162655234336853,
0.5701645016670227,
0.6438009738922119
],
[
0.9207994937896729,
0.32617849111557007,
0.5173259973526001
],
[
0.8162655234336853,
0.9298354983329773,
0.6061990261077881
],
[
0.17382149398326874,
0.42079949378967285,
0.9826740026473999
],
[
0.07920049875974655,
0.6738215088844299,
0.5173259973526001
],
[
0.18373450636863708,
0.0701645016670227,
0.6061990261077881
],
[
0.5701645016670227,
0.3162654936313629,
0.8938009738922119
],
[
0.4298354983329773,
0.6837344765663147,
0.8938009738922119
],
[
0.8261784911155701,
0.5792005062103271,
0.9826740026473999
],
[
0.9298354983329773,
0.3162654936313629,
0.8561990261077881
],
[
0.8193544745445251,
0.9345545172691345,
0.9343600273132324
],
[
0.6806455254554749,
0.9345545172691345,
0.8156399726867676
],
[
0.0701645016670227,
0.6837344765663147,
0.8561990261077881
],
[
0.18064549565315247,
0.06544549763202667,
0.9343600273132324
],
[
0.07920049875974655,
0.8261784911155701,
0.7326740026473999
],
[
0.9207994937896729,
0.17382149398326874,
0.7326740026473999
],
[
0.31935450434684753,
0.06544549763202667,
0.8156399726867676
],
[
0.32617849111557007,
0.42079949378967285,
0.7673259973526001
],
[
0.6738215088844299,
0.5792005062103271,
0.7673259973526001
],
[
0.9345545172691345,
0.31935450434684753,
0.18435999751091003
],
[
0.6837344765663147,
0.9298354983329773,
0.1438010036945343
],
[
0.06544549763202667,
0.6806455254554749,
0.18435999751091003
],
[
0.06544549763202667,
0.8193544745445251,
0.06564000248908997
],
[
0.9345545172691345,
0.18064549565315247,
0.06564000248908997
],
[
0.3162654936313629,
0.0701645016670227,
0.1438010036945343
],
[
0.42079949378967285,
0.8261784911155701,
0.017325999215245247
],
[
0.3162654936313629,
0.4298354983329773,
0.1061989963054657
],
[
0.6738215088844299,
0.9207994937896729,
0.4826740026473999
],
[
0.5792005062103271,
0.17382149398326874,
0.017325999215245247
],
[
0.6837344765663147,
0.5701645016670227,
0.1061989963054657
],
[
0.0701645016670227,
0.8162655234336853,
0.3938010036945343
],
[
0.9298354983329773,
0.18373450636863708,
0.3938010036945343
],
[
0.32617849111557007,
0.07920049875974655,
0.4826740026473999
],
[
0.4298354983329773,
0.8162655234336853,
0.3561989963054657
],
[
0.31935450434684753,
0.43455448746681213,
0.43435999751091003
],
[
0.18064549565315247,
0.43455448746681213,
0.31564000248908997
],
[
0.5701645016670227,
0.18373450636863708,
0.3561989963054657
],
[
0.6806455254554749,
0.5654454827308655,
0.43435999751091003
],
[
0.5792005062103271,
0.32617849111557007,
0.2326740026473999
],
[
0.42079949378967285,
0.6738215088844299,
0.2326740026473999
],
[
0.8193544745445251,
0.5654454827308655,
0.31564000248908997
],
[
0.8261784911155701,
0.9207994937896729,
0.2673259973526001
],
[
0.17382149398326874,
0.07920049875974655,
0.2673259973526001
]
] |
{
"a": 8.353167533874512,
"b": 8.353167533874512,
"c": 24.960474014282227,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Y2S3
|
general_inorganic
| false
| null | 1.9019
| 0.035716
| -2.346931
| false
|
[
"sulfide"
] | null |
mp-32906
|
[
"S",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 80
| 2
|
[
[
0.5,
0,
0.9146813750267029
],
[
0.75,
0.379602313041687,
0.875
],
[
0.35891157388687134,
0.2593417465686798,
0.788512110710144
],
[
0,
0,
0.8353186249732971
],
[
0.6410884261131287,
0.7406582236289978,
0.788512110710144
],
[
0.25,
0.620397686958313,
0.875
],
[
0.7406582236289978,
0.35891157388687134,
0.21148787438869476
],
[
0.379602313041687,
0.25,
0.125
],
[
0,
0,
0.16468137502670288
],
[
0.620397686958313,
0.75,
0.125
],
[
0.2593417465686798,
0.6410884261131287,
0.21148787438869476
],
[
0,
0.5,
0.08531861752271652
],
[
0.2593417465686798,
0.8589115738868713,
0.038512129336595535
],
[
0.8589115738868713,
0.7406582236289978,
0.961487889289856
],
[
0.14108842611312866,
0.2593417465686798,
0.961487889289856
],
[
0.7406582236289978,
0.14108842611312866,
0.038512129336595535
],
[
0,
0.5,
0.4146813750267029
],
[
0.25,
0.879602313041687,
0.375
],
[
0.8589115738868713,
0.7593417763710022,
0.28851214051246643
],
[
0.5,
0.5,
0.3353186249732971
],
[
0.14108842611312866,
0.240658238530159,
0.28851214051246643
],
[
0.75,
0.12039769440889359,
0.375
],
[
0.240658238530159,
0.8589115738868713,
0.711487889289856
],
[
0.879602313041687,
0.75,
0.625
],
[
0.5,
0.5,
0.6646813750267029
],
[
0.12039769440889359,
0.25,
0.625
],
[
0.7593417763710022,
0.14108842611312866,
0.711487889289856
],
[
0.5,
0,
0.5853186249732971
],
[
0.7593417763710022,
0.35891157388687134,
0.538512110710144
],
[
0.35891157388687134,
0.240658238530159,
0.46148785948753357
],
[
0.6410884261131287,
0.7593417763710022,
0.46148785948753357
],
[
0.240658238530159,
0.6410884261131287,
0.538512110710144
],
[
0.5721226930618286,
0.683194100856781,
0.8942080140113831
],
[
0.8225584626197815,
0.07002036273479462,
0.9334079623222351
],
[
0.6774415373802185,
0.07002036273479462,
0.8165920376777649
],
[
0.1774415671825409,
0.9299796223640442,
0.9334079623222351
],
[
0.3225584328174591,
0.9299796223640442,
0.8165920376777649
],
[
0.9278773069381714,
0.683194100856781,
0.8557919859886169
],
[
0.4278773069381714,
0.3168059289455414,
0.8942080140113831
],
[
0.07212269306182861,
0.3168059289455414,
0.8557919859886169
],
[
0.5803536176681519,
0.6683300733566284,
0.233195960521698
],
[
0.33166995644569397,
0.5803536176681519,
0.766804039478302
],
[
0.683194100856781,
0.07212269306182861,
0.14420798420906067
],
[
0.6683300733566284,
0.41964638233184814,
0.766804039478302
],
[
0.3168059289455414,
0.9278773069381714,
0.14420798420906067
],
[
0.41964638233184814,
0.33166995644569397,
0.233195960521698
],
[
0.9299796223640442,
0.6774415373802185,
0.1834079623222351
],
[
0.07002036273479462,
0.3225584328174591,
0.1834079623222351
],
[
0.07002036273479462,
0.1774415671825409,
0.06659204512834549
],
[
0.3168059289455414,
0.5721226930618286,
0.10579201579093933
],
[
0.683194100856781,
0.4278773069381714,
0.10579201579093933
],
[
0.16833005845546722,
0.5803536176681519,
0.983195960521698
],
[
0.8316699266433716,
0.41964638233184814,
0.983195960521698
],
[
0.9299796223640442,
0.8225584626197815,
0.06659204512834549
],
[
0.41964638233184814,
0.16833005845546722,
0.016804035753011703
],
[
0.5803536176681519,
0.8316699266433716,
0.016804035753011703
],
[
0.07212269306182861,
0.1831940859556198,
0.39420798420906067
],
[
0.3225584328174591,
0.5700203776359558,
0.4334079623222351
],
[
0.1774415671825409,
0.5700203776359558,
0.3165920376777649
],
[
0.6774415373802185,
0.4299796223640442,
0.4334079623222351
],
[
0.8225584626197815,
0.4299796223640442,
0.3165920376777649
],
[
0.4278773069381714,
0.1831940859556198,
0.35579201579093933
],
[
0.9278773069381714,
0.816805899143219,
0.39420798420906067
],
[
0.5721226930618286,
0.816805899143219,
0.35579201579093933
],
[
0.08035360276699066,
0.16833005845546722,
0.733195960521698
],
[
0.8316699266433716,
0.08035360276699066,
0.266804039478302
],
[
0.1831940859556198,
0.5721226930618286,
0.6442080140113831
],
[
0.16833005845546722,
0.9196463823318481,
0.266804039478302
],
[
0.816805899143219,
0.4278773069381714,
0.6442080140113831
],
[
0.9196463823318481,
0.8316699266433716,
0.733195960521698
],
[
0.4299796223640442,
0.1774415671825409,
0.6834079623222351
],
[
0.5700203776359558,
0.8225584626197815,
0.6834079623222351
],
[
0.5700203776359558,
0.6774415373802185,
0.5665920376777649
],
[
0.816805899143219,
0.07212269306182861,
0.6057919859886169
],
[
0.1831940859556198,
0.9278773069381714,
0.6057919859886169
],
[
0.6683300733566284,
0.08035360276699066,
0.483195960521698
],
[
0.33166995644569397,
0.9196463823318481,
0.483195960521698
],
[
0.4299796223640442,
0.3225584328174591,
0.5665920376777649
],
[
0.9196463823318481,
0.6683300733566284,
0.516804039478302
],
[
0.08035360276699066,
0.33166995644569397,
0.516804039478302
]
] |
{
"a": 8.777581214904785,
"b": 8.777581214904785,
"c": 26.188846588134766,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
La2S3
|
general_inorganic
| false
| null | 1.9531
| 0.019705
| -2.4886
| false
|
[
"sulfide"
] | null |
mp-32933
|
[
"S",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 80
| 2
|
[
[
0.7393400073051453,
0.6393129825592041,
0.21150699257850647
],
[
0.26065999269485474,
0.3606869876384735,
0.21150699257850647
],
[
0,
0,
0.1648380011320114
],
[
0.3830370008945465,
0.75,
0.125
],
[
0,
0.5,
0.08516199886798859
],
[
0.26065999269485474,
0.1393129974603653,
0.03849299997091293
],
[
0.6169630289077759,
0.25,
0.125
],
[
0.7393400073051453,
0.8606870174407959,
0.03849299997091293
],
[
0.3606869876384735,
0.7606599926948547,
0.46150699257850647
],
[
0.25,
0.11696299910545349,
0.375
],
[
0,
0.5,
0.4148379862308502
],
[
0.6393129825592041,
0.23934000730514526,
0.46150699257850647
],
[
0.75,
0.8830369710922241,
0.375
],
[
0.5,
0.5,
0.3351620137691498
],
[
0.8606870174407959,
0.23934000730514526,
0.28849300742149353
],
[
0.1393129974603653,
0.7606599926948547,
0.28849300742149353
],
[
0.23934000730514526,
0.1393129974603653,
0.7115070223808289
],
[
0.7606599926948547,
0.8606870174407959,
0.7115070223808289
],
[
0.5,
0.5,
0.6648380160331726
],
[
0.8830369710922241,
0.25,
0.625
],
[
0.5,
0,
0.5851619839668274
],
[
0.7606599926948547,
0.6393129825592041,
0.5384929776191711
],
[
0.11696299910545349,
0.75,
0.625
],
[
0.23934000730514526,
0.3606869876384735,
0.5384929776191711
],
[
0.8606870174407959,
0.26065999269485474,
0.9615070223808289
],
[
0.75,
0.6169630289077759,
0.875
],
[
0.5,
0,
0.9148380160331726
],
[
0.1393129974603653,
0.7393400073051453,
0.9615070223808289
],
[
0.25,
0.3830370008945465,
0.875
],
[
0,
0,
0.8351619839668274
],
[
0.3606869876384735,
0.7393400073051453,
0.7884929776191711
],
[
0.6393129825592041,
0.26065999269485474,
0.7884929776191711
],
[
0.6845200061798096,
0.9307289719581604,
0.1435369998216629
],
[
0.06390900164842606,
0.6816970109939575,
0.184689000248909
],
[
0.06390900164842606,
0.8183029890060425,
0.065310999751091
],
[
0.9360910058021545,
0.3183029890060425,
0.184689000248909
],
[
0.9360910058021545,
0.18169699609279633,
0.065310999751091
],
[
0.6845200061798096,
0.5692710280418396,
0.1064630001783371
],
[
0.31547999382019043,
0.06927099823951721,
0.1435369998216629
],
[
0.31547999382019043,
0.4307290017604828,
0.1064630001783371
],
[
0.6757969856262207,
0.921459972858429,
0.4823459982872009
],
[
0.578540027141571,
0.1757970005273819,
0.017653999850153923
],
[
0.42146000266075134,
0.8242030143737793,
0.017653999850153923
],
[
0.06927099823951721,
0.8154799938201904,
0.3935370147228241
],
[
0.9307289719581604,
0.18452000617980957,
0.3935370147228241
],
[
0.6816970109939575,
0.5639089941978455,
0.4346889853477478
],
[
0.3242030143737793,
0.07853999733924866,
0.4823459982872009
],
[
0.3183029890060425,
0.43609100580215454,
0.4346889853477478
],
[
0.18169699609279633,
0.43609100580215454,
0.3153110146522522
],
[
0.5692710280418396,
0.18452000617980957,
0.3564629852771759
],
[
0.4307290017604828,
0.8154799938201904,
0.3564629852771759
],
[
0.578540027141571,
0.3242030143737793,
0.23234599828720093
],
[
0.42146000266075134,
0.6757969856262207,
0.23234599828720093
],
[
0.1757970005273819,
0.07853999733924866,
0.2676540017127991
],
[
0.8183029890060425,
0.5639089941978455,
0.3153110146522522
],
[
0.8242030143737793,
0.921459972858429,
0.2676540017127991
],
[
0.18452000617980957,
0.4307290017604828,
0.6435369849205017
],
[
0.5639089941978455,
0.18169699609279633,
0.6846889853477478
],
[
0.5639089941978455,
0.3183029890060425,
0.5653110146522522
],
[
0.43609100580215454,
0.8183029890060425,
0.6846889853477478
],
[
0.43609100580215454,
0.6816970109939575,
0.5653110146522522
],
[
0.18452000617980957,
0.06927099823951721,
0.6064630150794983
],
[
0.8154799938201904,
0.5692710280418396,
0.6435369849205017
],
[
0.8154799938201904,
0.9307289719581604,
0.6064630150794983
],
[
0.1757970005273819,
0.42146000266075134,
0.9823459982872009
],
[
0.07853999733924866,
0.6757969856262207,
0.5176540017127991
],
[
0.921459972858429,
0.3242030143737793,
0.5176540017127991
],
[
0.5692710280418396,
0.31547999382019043,
0.8935369849205017
],
[
0.4307290017604828,
0.6845200061798096,
0.8935369849205017
],
[
0.18169699609279633,
0.06390900164842606,
0.9346889853477478
],
[
0.8242030143737793,
0.578540027141571,
0.9823459982872009
],
[
0.8183029890060425,
0.9360910058021545,
0.9346889853477478
],
[
0.6816970109939575,
0.9360910058021545,
0.8153110146522522
],
[
0.06927099823951721,
0.6845200061798096,
0.8564630150794983
],
[
0.9307289719581604,
0.31547999382019043,
0.8564630150794983
],
[
0.07853999733924866,
0.8242030143737793,
0.7323459982872009
],
[
0.921459972858429,
0.1757970005273819,
0.7323459982872009
],
[
0.6757969856262207,
0.578540027141571,
0.7676540017127991
],
[
0.3183029890060425,
0.06390900164842606,
0.8153110146522522
],
[
0.3242030143737793,
0.42146000266075134,
0.7676540017127991
]
] |
{
"a": 8.225983619689941,
"b": 8.225983619689941,
"c": 24.609058380126953,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Tm2S3
|
general_inorganic
| false
| null | 2.0032
| 0.063174
| -2.317882
| false
|
[
"sulfide"
] | null |
mp-33239
|
[
"S",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 80
| 2
|
[
[
0.5,
0,
0.08475100249052048
],
[
0.12018000334501266,
0.75,
0.125
],
[
0.24493500590324402,
0.13475699722766876,
0.21092699468135834
],
[
0.5,
0.5,
0.16524900496006012
],
[
0.8798199892044067,
0.25,
0.125
],
[
0.7550650238990784,
0.8652430176734924,
0.21092699468135834
],
[
0.6347569823265076,
0.255064994096756,
0.28907299041748047
],
[
0.75,
0.6201800107955933,
0.375
],
[
0,
0,
0.3347510099411011
],
[
0.25,
0.37981998920440674,
0.375
],
[
0.36524298787117004,
0.7449349761009216,
0.28907299041748047
],
[
0.5,
0,
0.4152489900588989
],
[
0.13475699722766876,
0.7449349761009216,
0.46092700958251953
],
[
0.7550650238990784,
0.6347569823265076,
0.039073001593351364
],
[
0.24493500590324402,
0.36524298787117004,
0.039073001593351364
],
[
0.8652430176734924,
0.255064994096756,
0.46092700958251953
],
[
0,
0.5,
0.5847510099411011
],
[
0.6201800107955933,
0.25,
0.625
],
[
0.7449349761009216,
0.6347569823265076,
0.7109270095825195
],
[
0,
0,
0.6652489900588989
],
[
0.37981998920440674,
0.75,
0.625
],
[
0.255064994096756,
0.36524298787117004,
0.7109270095825195
],
[
0.13475699722766876,
0.7550650238990784,
0.7890729904174805
],
[
0.25,
0.12018000334501266,
0.875
],
[
0.5,
0.5,
0.8347510099411011
],
[
0.75,
0.8798199892044067,
0.875
],
[
0.8652430176734924,
0.24493500590324402,
0.7890729904174805
],
[
0,
0.5,
0.9152489900588989
],
[
0.6347569823265076,
0.24493500590324402,
0.9609270095825195
],
[
0.255064994096756,
0.13475699722766876,
0.5390729904174805
],
[
0.7449349761009216,
0.8652430176734924,
0.5390729904174805
],
[
0.36524298787117004,
0.7550650238990784,
0.9609270095825195
],
[
0.8204209804534912,
0.9244080185890198,
0.10369300097227097
],
[
0.42451149225234985,
0.6734415292739868,
0.06695450097322464
],
[
0.42451149225234985,
0.8265584707260132,
0.18304550647735596
],
[
0.5754885077476501,
0.32655850052833557,
0.06695450097322464
],
[
0.5754885077476501,
0.17344149947166443,
0.18304550647735596
],
[
0.1795790046453476,
0.07559199631214142,
0.10369300097227097
],
[
0.8204209804534912,
0.5755919814109802,
0.14630700647830963
],
[
0.1795790046453476,
0.4244079887866974,
0.14630700647830963
],
[
0.3306320011615753,
0.4219619929790497,
0.2659260034561157
],
[
0.9219620227813721,
0.16936799883842468,
0.23407399654388428
],
[
0.9244080185890198,
0.3204210102558136,
0.35369300842285156
],
[
0.07803799957036972,
0.8306319713592529,
0.23407399654388428
],
[
0.07559199631214142,
0.6795790195465088,
0.35369300842285156
],
[
0.32655850052833557,
0.07548850029706955,
0.31695449352264404
],
[
0.6693680286407471,
0.5780379772186279,
0.2659260034561157
],
[
0.6734415292739868,
0.9245114922523499,
0.31695449352264404
],
[
0.8265584707260132,
0.9245114922523499,
0.43304550647735596
],
[
0.4244079887866974,
0.6795790195465088,
0.39630699157714844
],
[
0.5755919814109802,
0.3204210102558136,
0.39630699157714844
],
[
0.9219620227813721,
0.3306320011615753,
0.015925999730825424
],
[
0.07803799957036972,
0.6693680286407471,
0.015925999730825424
],
[
0.8306319713592529,
0.5780379772186279,
0.4840739965438843
],
[
0.17344149947166443,
0.07548850029706955,
0.43304550647735596
],
[
0.16936799883842468,
0.4219619929790497,
0.4840739965438843
],
[
0.3204210102558136,
0.4244079887866974,
0.6036930084228516
],
[
0.9245114922523499,
0.17344149947166443,
0.566954493522644
],
[
0.9245114922523499,
0.32655850052833557,
0.683045506477356
],
[
0.07548850029706955,
0.8265584707260132,
0.566954493522644
],
[
0.07548850029706955,
0.6734415292739868,
0.683045506477356
],
[
0.6795790195465088,
0.5755919814109802,
0.6036930084228516
],
[
0.3204210102558136,
0.07559199631214142,
0.6463069915771484
],
[
0.6795790195465088,
0.9244080185890198,
0.6463069915771484
],
[
0.8306319713592529,
0.9219620227813721,
0.7659260034561157
],
[
0.4219619929790497,
0.6693680286407471,
0.7340739965438843
],
[
0.4244079887866974,
0.8204209804534912,
0.8536930084228516
],
[
0.5780379772186279,
0.3306320011615753,
0.7340739965438843
],
[
0.5755919814109802,
0.1795790046453476,
0.8536930084228516
],
[
0.8265584707260132,
0.5754885077476501,
0.816954493522644
],
[
0.16936799883842468,
0.07803799957036972,
0.7659260034561157
],
[
0.17344149947166443,
0.42451149225234985,
0.816954493522644
],
[
0.32655850052833557,
0.42451149225234985,
0.933045506477356
],
[
0.9244080185890198,
0.1795790046453476,
0.8963069915771484
],
[
0.07559199631214142,
0.8204209804534912,
0.8963069915771484
],
[
0.4219619929790497,
0.8306319713592529,
0.5159260034561157
],
[
0.5780379772186279,
0.16936799883842468,
0.5159260034561157
],
[
0.3306320011615753,
0.07803799957036972,
0.9840739965438843
],
[
0.6734415292739868,
0.5754885077476501,
0.933045506477356
],
[
0.6693680286407471,
0.9219620227813721,
0.9840739965438843
]
] |
{
"a": 8.299759864807129,
"b": 8.299759864807129,
"c": 25.11620330810547,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Pu2S3
|
hard_negative
| false
| null | 0
| 0
| -1.838214
| true
|
[
"sulfide",
"metallic"
] | null |
mp-542044
|
[
"Zr",
"Sb"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 116
| 2
|
[
[
0,
0.5,
0.6129527688026428
],
[
0.5,
0,
0.3870472013950348
],
[
0,
0,
0.6370472311973572
],
[
0,
0,
0.3629527986049652
],
[
0,
0.5,
0.33892586827278137
],
[
0.5,
0,
0.6610741019248962
],
[
0.5,
0.5,
0.41107413172721863
],
[
0.5,
0.5,
0.5889258980751038
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.7020487189292908
],
[
0.5,
0,
0.29795128107070923
],
[
0,
0,
0.5479512810707092
],
[
0,
0,
0.45204871892929077
],
[
0.5,
0.5,
0.31669384241104126
],
[
0.5,
0.5,
0.6833061575889587
],
[
0,
0.5,
0.43330615758895874
],
[
0.5,
0,
0.5666938424110413
],
[
0,
0.5,
0.5239249467849731
],
[
0.5,
0,
0.47607505321502686
],
[
0,
0,
0.7260750532150269
],
[
0,
0,
0.27392494678497314
],
[
0.5,
0,
0.11295279115438461
],
[
0,
0.5,
0.8870472311973572
],
[
0.5,
0.5,
0.13704721629619598
],
[
0.5,
0.5,
0.8629527688026428
],
[
0.5,
0,
0.8389258980751038
],
[
0,
0.5,
0.16107411682605743
],
[
0,
0,
0.9110741019248962
],
[
0,
0,
0.08892588317394257
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.20204870402812958
],
[
0,
0.5,
0.7979512810707092
],
[
0.5,
0.5,
0.047951288521289825
],
[
0.5,
0.5,
0.9520487189292908
],
[
0,
0,
0.8166938424110413
],
[
0,
0,
0.18330615758895874
],
[
0.5,
0,
0.9333061575889587
],
[
0,
0.5,
0.06669384241104126
],
[
0.5,
0,
0.023924939334392548
],
[
0,
0.5,
0.9760750532150269
],
[
0.5,
0.5,
0.22607505321502686
],
[
0.5,
0.5,
0.7739249467849731
],
[
0.65752112865448,
0.819092333316803,
0.7076781392097473
],
[
0.819092333316803,
0.34247887134552,
0.2923218309879303
],
[
0.18090768158435822,
0.65752112865448,
0.2923218309879303
],
[
0.65752112865448,
0.680907666683197,
0.5423218607902527
],
[
0.34247887134552,
0.319092333316803,
0.5423218607902527
],
[
0.34247887134552,
0.18090768158435822,
0.7076781392097473
],
[
0.680907666683197,
0.34247887134552,
0.4576781690120697
],
[
0.319092333316803,
0.65752112865448,
0.4576781690120697
],
[
0.832067608833313,
0.8392077088356018,
0.31928035616874695
],
[
0.8392077088356018,
0.167932391166687,
0.6807196736335754
],
[
0.1607922911643982,
0.832067608833313,
0.6807196736335754
],
[
0.332067608833313,
0.1607922911643982,
0.43071964383125305
],
[
0.667932391166687,
0.8392077088356018,
0.43071964383125305
],
[
0.167932391166687,
0.1607922911643982,
0.31928035616874695
],
[
0.1607922911643982,
0.667932391166687,
0.5692803263664246
],
[
0.8392077088356018,
0.332067608833313,
0.5692803263664246
],
[
0.795979380607605,
0.6543399095535278,
0.653767466545105
],
[
0.6543399095535278,
0.20402061939239502,
0.346232533454895
],
[
0.34566009044647217,
0.795979380607605,
0.346232533454895
],
[
0.795979380607605,
0.8456600904464722,
0.596232533454895
],
[
0.20402061939239502,
0.15433990955352783,
0.596232533454895
],
[
0.20402061939239502,
0.34566009044647217,
0.653767466545105
],
[
0.8456600904464722,
0.20402061939239502,
0.403767466545105
],
[
0.15433990955352783,
0.795979380607605,
0.403767466545105
],
[
0.6561740040779114,
0.7246571779251099,
0.2650035619735718
],
[
0.7246571779251099,
0.3438259959220886,
0.7349964380264282
],
[
0.27534282207489014,
0.6561740040779114,
0.7349964380264282
],
[
0.15617401897907257,
0.27534282207489014,
0.4849964380264282
],
[
0.8438259959220886,
0.7246571779251099,
0.4849964380264282
],
[
0.3438259959220886,
0.27534282207489014,
0.2650035619735718
],
[
0.27534282207489014,
0.8438259959220886,
0.5150035619735718
],
[
0.7246571779251099,
0.15617401897907257,
0.5150035619735718
],
[
0.75,
0.6590579152107239,
0.375
],
[
0.6590579152107239,
0.25,
0.625
],
[
0.3409420847892761,
0.75,
0.625
],
[
0.25,
0.3409420847892761,
0.375
],
[
0.1575211137533188,
0.319092333316803,
0.2076781541109085
],
[
0.319092333316803,
0.84247887134552,
0.7923218607902527
],
[
0.680907666683197,
0.1575211137533188,
0.7923218607902527
],
[
0.1575211137533188,
0.18090768158435822,
0.04232184588909149
],
[
0.84247887134552,
0.819092333316803,
0.04232184588909149
],
[
0.84247887134552,
0.680907666683197,
0.2076781541109085
],
[
0.18090768158435822,
0.84247887134552,
0.9576781392097473
],
[
0.819092333316803,
0.1575211137533188,
0.9576781392097473
],
[
0.332067608833313,
0.3392077088356018,
0.8192803263664246
],
[
0.3392077088356018,
0.667932391166687,
0.18071964383125305
],
[
0.6607922911643982,
0.332067608833313,
0.18071964383125305
],
[
0.832067608833313,
0.6607922911643982,
0.9307196736335754
],
[
0.167932391166687,
0.3392077088356018,
0.9307196736335754
],
[
0.667932391166687,
0.6607922911643982,
0.8192803263664246
],
[
0.6607922911643982,
0.167932391166687,
0.06928035616874695
],
[
0.3392077088356018,
0.832067608833313,
0.06928035616874695
],
[
0.295979380607605,
0.15433990955352783,
0.15376746654510498
],
[
0.15433990955352783,
0.704020619392395,
0.846232533454895
],
[
0.8456600904464722,
0.295979380607605,
0.846232533454895
],
[
0.295979380607605,
0.34566009044647217,
0.09623253345489502
],
[
0.704020619392395,
0.6543399095535278,
0.09623253345489502
],
[
0.704020619392395,
0.8456600904464722,
0.15376746654510498
],
[
0.34566009044647217,
0.704020619392395,
0.903767466545105
],
[
0.6543399095535278,
0.295979380607605,
0.903767466545105
],
[
0.15617401897907257,
0.22465717792510986,
0.7650035619735718
],
[
0.22465717792510986,
0.8438259959220886,
0.23499643802642822
],
[
0.7753428220748901,
0.15617401897907257,
0.23499643802642822
],
[
0.6561740040779114,
0.7753428220748901,
0.9849964380264282
],
[
0.3438259959220886,
0.22465717792510986,
0.9849964380264282
],
[
0.8438259959220886,
0.7753428220748901,
0.7650035619735718
],
[
0.7753428220748901,
0.3438259959220886,
0.015003555454313755
],
[
0.22465717792510986,
0.6561740040779114,
0.015003555454313755
],
[
0.25,
0.15905791521072388,
0.875
],
[
0.15905791521072388,
0.75,
0.125
],
[
0.8409420847892761,
0.25,
0.125
],
[
0.75,
0.8409420847892761,
0.875
]
] |
{
"a": 6.8183465003967285,
"b": 6.8183465003967285,
"c": 60.49336624145508,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Zr11Sb18
|
hard_negative
| false
| null | 0.057
| 0.019861
| -0.660848
| false
| null | null |
mp-546794
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5967861413955688,
0.75,
0.625
],
[
0.75,
0.09678612649440765,
0.875
],
[
0.25,
0.9032138586044312,
0.875
],
[
0.40321385860443115,
0.25,
0.625
],
[
0.09678612649440765,
0.25,
0.125
],
[
0.25,
0.5967861413955688,
0.375
],
[
0.75,
0.40321385860443115,
0.375
],
[
0.9032138586044312,
0.75,
0.125
]
] |
{
"a": 4.954580783843994,
"b": 4.954580783843994,
"c": 7.311342716217041,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
SiO2
|
general_inorganic
| false
| null | 5.6896
| 0.005647
| -3.267184
| false
|
[
"oxide",
"silicate"
] | null |
mp-673644
|
[
"S",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 80
| 2
|
[
[
0.8591963052749634,
0.739232063293457,
0.4616605043411255
],
[
0.14080370962619781,
0.26076793670654297,
0.4616605043411255
],
[
0,
0.5,
0.9144071936607361
],
[
0.25,
0.8816620111465454,
0.875
],
[
0.8591963052749634,
0.760767936706543,
0.7883394956588745
],
[
0.5,
0.5,
0.8355928063392639
],
[
0.14080370962619781,
0.23923207819461823,
0.7883394956588745
],
[
0.75,
0.1183379665017128,
0.875
],
[
0.739232063293457,
0.359196275472641,
0.7116605043411255
],
[
0.3816620409488678,
0.25,
0.625
],
[
0,
0,
0.6644071936607361
],
[
0.6183379888534546,
0.75,
0.625
],
[
0.26076793670654297,
0.6408036947250366,
0.7116605043411255
],
[
0,
0.5,
0.5855928063392639
],
[
0.26076793670654297,
0.8591963052749634,
0.5383394956588745
],
[
0.739232063293457,
0.14080370962619781,
0.5383394956588745
],
[
0.359196275472641,
0.23923207819461823,
0.9616605043411255
],
[
0.6408036947250366,
0.760767936706543,
0.9616605043411255
],
[
0.5,
0,
0.4144071638584137
],
[
0.75,
0.3816620409488678,
0.375
],
[
0.359196275472641,
0.26076793670654297,
0.2883394956588745
],
[
0,
0,
0.3355928361415863
],
[
0.6408036947250366,
0.739232063293457,
0.2883394956588745
],
[
0.25,
0.6183379888534546,
0.375
],
[
0.23923207819461823,
0.8591963052749634,
0.2116605043411255
],
[
0.8816620111465454,
0.75,
0.125
],
[
0.5,
0.5,
0.1644071638584137
],
[
0.1183379665017128,
0.25,
0.125
],
[
0.760767936706543,
0.14080370962619781,
0.2116605043411255
],
[
0.5,
0,
0.0855928286910057
],
[
0.760767936706543,
0.359196275472641,
0.038339488208293915
],
[
0.23923207819461823,
0.6408036947250366,
0.038339488208293915
],
[
0.6813532114028931,
0.43513402342796326,
0.9344717860221863
],
[
0.06977052241563797,
0.18436728417873383,
0.893364667892456
],
[
0.31864678859710693,
0.5648660063743591,
0.9344717860221863
],
[
0.18135321140289307,
0.5648660063743591,
0.8155282139778137
],
[
0.8186467885971069,
0.43513402342796326,
0.8155282139778137
],
[
0.4302294850349426,
0.18436728417873383,
0.856635332107544
],
[
0.9302294850349426,
0.815632700920105,
0.893364667892456
],
[
0.1749592274427414,
0.9217353463172913,
0.7673979997634888
],
[
0.5697705149650574,
0.815632700920105,
0.856635332107544
],
[
0.5782646536827087,
0.6749592423439026,
0.7326020002365112
],
[
0.8250407576560974,
0.07826463133096695,
0.7673979997634888
],
[
0.684367299079895,
0.06977052241563797,
0.643364667892456
],
[
0.31563273072242737,
0.9302294850349426,
0.643364667892456
],
[
0.9351339936256409,
0.6813532114028931,
0.6844717860221863
],
[
0.42173537611961365,
0.3250407576560974,
0.7326020002365112
],
[
0.684367299079895,
0.4302294850349426,
0.606635332107544
],
[
0.06486597657203674,
0.31864678859710693,
0.6844717860221863
],
[
0.06486597657203674,
0.18135321140289307,
0.5655282139778137
],
[
0.31563273072242737,
0.5697705149650574,
0.606635332107544
],
[
0.1749592274427414,
0.5782646536827087,
0.4826020300388336
],
[
0.8250407576560974,
0.42173537611961365,
0.4826020300388336
],
[
0.9351339936256409,
0.8186467885971069,
0.5655282139778137
],
[
0.42173537611961365,
0.1749592274427414,
0.5173979997634888
],
[
0.5782646536827087,
0.8250407576560974,
0.5173979997634888
],
[
0.18135321140289307,
0.9351339936256409,
0.43447181582450867
],
[
0.5697705149650574,
0.684367299079895,
0.39336466789245605
],
[
0.8186467885971069,
0.06486597657203674,
0.43447181582450867
],
[
0.6813532114028931,
0.06486597657203674,
0.31552818417549133
],
[
0.31864678859710693,
0.9351339936256409,
0.31552818417549133
],
[
0.9302294850349426,
0.684367299079895,
0.35663533210754395
],
[
0.4302294850349426,
0.31563273072242737,
0.39336466789245605
],
[
0.6749592423439026,
0.42173537611961365,
0.2673979699611664
],
[
0.06977052241563797,
0.31563273072242737,
0.35663533210754395
],
[
0.07826463133096695,
0.1749592274427414,
0.23260203003883362
],
[
0.3250407576560974,
0.5782646536827087,
0.2673979699611664
],
[
0.18436728417873383,
0.5697705149650574,
0.14336466789245605
],
[
0.815632700920105,
0.4302294850349426,
0.14336466789245605
],
[
0.43513402342796326,
0.18135321140289307,
0.18447180092334747
],
[
0.9217353463172913,
0.8250407576560974,
0.23260203003883362
],
[
0.18436728417873383,
0.9302294850349426,
0.10663533210754395
],
[
0.5648660063743591,
0.8186467885971069,
0.18447180092334747
],
[
0.5648660063743591,
0.6813532114028931,
0.06552819162607193
],
[
0.815632700920105,
0.06977052241563797,
0.10663533210754395
],
[
0.6749592423439026,
0.07826463133096695,
0.9826020002365112
],
[
0.3250407576560974,
0.9217353463172913,
0.9826020002365112
],
[
0.43513402342796326,
0.31864678859710693,
0.06552819162607193
],
[
0.9217353463172913,
0.6749592423439026,
0.01739797554910183
],
[
0.07826463133096695,
0.3250407576560974,
0.01739797554910183
]
] |
{
"a": 8.350672721862793,
"b": 8.350672721862793,
"c": 24.960546493530273,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Tb2S3
|
general_inorganic
| false
| null | 1.8721
| 0.030304
| -2.360379
| false
|
[
"sulfide"
] | null |
mp-673650
|
[
"Se",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 80
| 2
|
[
[
0.2597945034503937,
0.13304850459098816,
0.03994550183415413
],
[
0,
0.5,
0.08154050260782242
],
[
0.6161975264549255,
0.25,
0.125
],
[
0,
0,
0.16845950484275818
],
[
0.7402055263519287,
0.6330484747886658,
0.21005450189113617
],
[
0.2597945034503937,
0.36695149540901184,
0.21005450189113617
],
[
0.38380250334739685,
0.75,
0.125
],
[
0.13304850459098816,
0.7597944736480713,
0.289945513010025
],
[
0.5,
0.5,
0.3315404951572418
],
[
0.25,
0.11619749665260315,
0.375
],
[
0.75,
0.8838024735450745,
0.375
],
[
0.8669515252113342,
0.24020549654960632,
0.289945513010025
],
[
0,
0.5,
0.4184595048427582
],
[
0.6330484747886658,
0.24020549654960632,
0.460054486989975
],
[
0.7402055263519287,
0.8669515252113342,
0.03994550183415413
],
[
0.36695149540901184,
0.7597944736480713,
0.460054486989975
],
[
0.7597944736480713,
0.6330484747886658,
0.5399454832077026
],
[
0.5,
0,
0.5815405249595642
],
[
0.11619749665260315,
0.75,
0.625
],
[
0.5,
0.5,
0.6684594750404358
],
[
0.24020549654960632,
0.13304850459098816,
0.7100545167922974
],
[
0.7597944736480713,
0.8669515252113342,
0.7100545167922974
],
[
0.8838024735450745,
0.25,
0.625
],
[
0.6330484747886658,
0.2597945034503937,
0.7899454832077026
],
[
0,
0,
0.8315405249595642
],
[
0.75,
0.6161975264549255,
0.875
],
[
0.25,
0.38380250334739685,
0.875
],
[
0.36695149540901184,
0.7402055263519287,
0.7899454832077026
],
[
0.5,
0,
0.9184594750404358
],
[
0.13304850459098816,
0.7402055263519287,
0.9600545167922974
],
[
0.24020549654960632,
0.36695149540901184,
0.5399454832077026
],
[
0.8669515252113342,
0.2597945034503937,
0.9600545167922974
],
[
0.3157444894313812,
0.4324915111064911,
0.10474950075149536
],
[
0.9358559846878052,
0.1811700016260147,
0.06470300257205963
],
[
0.06414400041103363,
0.8188300132751465,
0.06470300257205963
],
[
0.9358559846878052,
0.3188300132751465,
0.18529699742794037
],
[
0.06414400041103363,
0.6811699867248535,
0.18529699742794037
],
[
0.3157444894313812,
0.06750849634408951,
0.14525049924850464
],
[
0.6842554807662964,
0.5675085186958313,
0.10474950075149536
],
[
0.6842554807662964,
0.9324914813041687,
0.14525049924850464
],
[
0.8231635093688965,
0.9206575155258179,
0.2682184875011444
],
[
0.4206574857234955,
0.6768364906311035,
0.2317814975976944
],
[
0.5793424844741821,
0.3231635093688965,
0.2317814975976944
],
[
0.4324915111064911,
0.8157445192337036,
0.35474950075149536
],
[
0.5675085186958313,
0.18425549566745758,
0.35474950075149536
],
[
0.1768365055322647,
0.07934249937534332,
0.2682184875011444
],
[
0.8188300132751465,
0.5641440153121948,
0.31470298767089844
],
[
0.1811700016260147,
0.43585601449012756,
0.31470298767089844
],
[
0.3188300132751465,
0.43585601449012756,
0.43529701232910156
],
[
0.9324914813041687,
0.18425549566745758,
0.39525049924850464
],
[
0.06750849634408951,
0.8157445192337036,
0.39525049924850464
],
[
0.4206574857234955,
0.8231635093688965,
0.018218500539660454
],
[
0.5793424844741821,
0.1768365055322647,
0.018218500539660454
],
[
0.6811699867248535,
0.5641440153121948,
0.43529701232910156
],
[
0.3231635093688965,
0.07934249937534332,
0.4817815124988556
],
[
0.6768364906311035,
0.9206575155258179,
0.4817815124988556
],
[
0.8157445192337036,
0.9324914813041687,
0.6047495007514954
],
[
0.43585601449012756,
0.6811699867248535,
0.5647029876708984
],
[
0.5641440153121948,
0.3188300132751465,
0.5647029876708984
],
[
0.43585601449012756,
0.8188300132751465,
0.6852970123291016
],
[
0.5641440153121948,
0.1811700016260147,
0.6852970123291016
],
[
0.8157445192337036,
0.5675085186958313,
0.6452504992485046
],
[
0.18425549566745758,
0.06750849634408951,
0.6047495007514954
],
[
0.18425549566745758,
0.4324915111064911,
0.6452504992485046
],
[
0.3231635093688965,
0.4206574857234955,
0.7682185173034668
],
[
0.9206575155258179,
0.1768365055322647,
0.7317814826965332
],
[
0.07934249937534332,
0.8231635093688965,
0.7317814826965332
],
[
0.9324914813041687,
0.3157444894313812,
0.8547495007514954
],
[
0.06750849634408951,
0.6842554807662964,
0.8547495007514954
],
[
0.6768364906311035,
0.5793424844741821,
0.7682185173034668
],
[
0.3188300132751465,
0.06414400041103363,
0.8147029876708984
],
[
0.6811699867248535,
0.9358559846878052,
0.8147029876708984
],
[
0.8188300132751465,
0.9358559846878052,
0.9352970123291016
],
[
0.4324915111064911,
0.6842554807662964,
0.8952504992485046
],
[
0.5675085186958313,
0.3157444894313812,
0.8952504992485046
],
[
0.9206575155258179,
0.3231635093688965,
0.5182185173034668
],
[
0.07934249937534332,
0.6768364906311035,
0.5182185173034668
],
[
0.1811700016260147,
0.06414400041103363,
0.9352970123291016
],
[
0.8231635093688965,
0.5793424844741821,
0.9817814826965332
],
[
0.1768365055322647,
0.4206574857234955,
0.9817814826965332
]
] |
{
"a": 8.576895713806152,
"b": 8.576895713806152,
"c": 25.6988582611084,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Lu2Se3
|
general_inorganic
| false
| null | 1.7929
| 0.11037
| -2.038129
| false
| null | null |
mp-673656
|
[
"Se",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 80
| 2
|
[
[
0,
0.5,
0.08250200003385544
],
[
0.381987988948822,
0.75,
0.125
],
[
0.2586669921875,
0.36619600653648376,
0.21031799912452698
],
[
0,
0,
0.16749800741672516
],
[
0.7413330078125,
0.6338040232658386,
0.21031799912452698
],
[
0.618012011051178,
0.25,
0.125
],
[
0.8661959767341614,
0.2413329929113388,
0.289682000875473
],
[
0.75,
0.881987988948822,
0.375
],
[
0.5,
0.5,
0.33250200748443604
],
[
0.13380399346351624,
0.7586669921875,
0.289682000875473
],
[
0.25,
0.11801200360059738,
0.375
],
[
0,
0.5,
0.41749799251556396
],
[
0.36619600653648376,
0.7586669921875,
0.460317999124527
],
[
0.7413330078125,
0.8661959767341614,
0.03968200087547302
],
[
0.6338040232658386,
0.2413329929113388,
0.460317999124527
],
[
0.2586669921875,
0.13380399346351624,
0.03968200087547302
],
[
0.5,
0,
0.582502007484436
],
[
0.881987988948822,
0.25,
0.625
],
[
0.7586669921875,
0.8661959767341614,
0.7103180289268494
],
[
0.5,
0.5,
0.667497992515564
],
[
0.2413329929113388,
0.13380399346351624,
0.7103180289268494
],
[
0.11801200360059738,
0.75,
0.625
],
[
0.36619600653648376,
0.7413330078125,
0.7896819710731506
],
[
0.25,
0.381987988948822,
0.875
],
[
0,
0,
0.832502007484436
],
[
0.6338040232658386,
0.2586669921875,
0.7896819710731506
],
[
0.75,
0.618012011051178,
0.875
],
[
0.5,
0,
0.917497992515564
],
[
0.8661959767341614,
0.2586669921875,
0.9603180289268494
],
[
0.2413329929113388,
0.36619600653648376,
0.5396819710731506
],
[
0.13380399346351624,
0.7413330078125,
0.9603180289268494
],
[
0.7586669921875,
0.6338040232658386,
0.5396819710731506
],
[
0.9333004951477051,
0.17890949547290802,
0.06565850228071213
],
[
0.6828855276107788,
0.5701494812965393,
0.10462550073862076
],
[
0.06669949740171432,
0.8210905194282532,
0.06565850228071213
],
[
0.06669949740171432,
0.6789094805717468,
0.18434150516986847
],
[
0.9333004951477051,
0.3210904896259308,
0.18434150516986847
],
[
0.3171145021915436,
0.4298504889011383,
0.10462550073862076
],
[
0.4205319881439209,
0.6755139827728271,
0.23254099488258362
],
[
0.3171145021915436,
0.0701495036482811,
0.14537450671195984
],
[
0.17551399767398834,
0.07946799695491791,
0.2674590051174164
],
[
0.5794680118560791,
0.32448598742485046,
0.23254099488258362
],
[
0.6828855276107788,
0.9298505187034607,
0.14537450671195984
],
[
0.5701494812965393,
0.18288549780845642,
0.35462549328804016
],
[
0.4298504889011383,
0.8171144723892212,
0.35462549328804016
],
[
0.8244860172271729,
0.9205319881439209,
0.2674590051174164
],
[
0.9298505187034607,
0.18288549780845642,
0.39537450671195984
],
[
0.8210905194282532,
0.5666995048522949,
0.3156585097312927
],
[
0.6789094805717468,
0.5666995048522949,
0.4343414902687073
],
[
0.0701495036482811,
0.8171144723892212,
0.39537450671195984
],
[
0.17890949547290802,
0.4333004951477051,
0.3156585097312927
],
[
0.5794680118560791,
0.17551399767398834,
0.017458999529480934
],
[
0.4205319881439209,
0.8244860172271729,
0.017458999529480934
],
[
0.3210904896259308,
0.4333004951477051,
0.4343414902687073
],
[
0.32448598742485046,
0.07946799695491791,
0.4825409948825836
],
[
0.6755139827728271,
0.9205319881439209,
0.4825409948825836
],
[
0.4333004951477051,
0.6789094805717468,
0.5656585097312927
],
[
0.18288549780845642,
0.0701495036482811,
0.6046255230903625
],
[
0.5666995048522949,
0.3210904896259308,
0.5656585097312927
],
[
0.5666995048522949,
0.17890949547290802,
0.6843414902687073
],
[
0.4333004951477051,
0.8210905194282532,
0.6843414902687073
],
[
0.8171144723892212,
0.9298505187034607,
0.6046255230903625
],
[
0.9205319881439209,
0.17551399767398834,
0.732541024684906
],
[
0.8171144723892212,
0.5701494812965393,
0.6453744769096375
],
[
0.6755139827728271,
0.5794680118560791,
0.767458975315094
],
[
0.07946799695491791,
0.8244860172271729,
0.732541024684906
],
[
0.18288549780845642,
0.4298504889011383,
0.6453744769096375
],
[
0.0701495036482811,
0.6828855276107788,
0.8546255230903625
],
[
0.9298505187034607,
0.3171145021915436,
0.8546255230903625
],
[
0.32448598742485046,
0.4205319881439209,
0.767458975315094
],
[
0.4298504889011383,
0.6828855276107788,
0.8953744769096375
],
[
0.3210904896259308,
0.06669949740171432,
0.8156585097312927
],
[
0.17890949547290802,
0.06669949740171432,
0.9343414902687073
],
[
0.5701494812965393,
0.3171145021915436,
0.8953744769096375
],
[
0.6789094805717468,
0.9333004951477051,
0.8156585097312927
],
[
0.07946799695491791,
0.6755139827728271,
0.517458975315094
],
[
0.9205319881439209,
0.32448598742485046,
0.517458975315094
],
[
0.8210905194282532,
0.9333004951477051,
0.9343414902687073
],
[
0.8244860172271729,
0.5794680118560791,
0.982541024684906
],
[
0.17551399767398834,
0.4205319881439209,
0.982541024684906
]
] |
{
"a": 8.721409797668457,
"b": 8.721409797668457,
"c": 26.144718170166016,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Y2Se3
|
general_inorganic
| false
| null | 1.5955
| 0.059647
| -2.139499
| false
| null | null |
mp-684708
|
[
"S",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 80
| 2
|
[
[
0.24105149507522583,
0.3620625138282776,
0.03924050182104111
],
[
0.5,
0,
0.08317600190639496
],
[
0.8819389939308167,
0.25,
0.125
],
[
0.5,
0.5,
0.16682399809360504
],
[
0.7589485049247742,
0.8620625138282776,
0.2107595056295395
],
[
0.24105149507522583,
0.1379375010728836,
0.2107595056295395
],
[
0.11806099861860275,
0.75,
0.125
],
[
0.3620625138282776,
0.7410514950752258,
0.2892405092716217
],
[
0.25,
0.38193899393081665,
0.375
],
[
0,
0,
0.33317598700523376
],
[
0.6379374861717224,
0.25894850492477417,
0.2892405092716217
],
[
0.75,
0.6180610060691833,
0.375
],
[
0.5,
0,
0.41682401299476624
],
[
0.8620625138282776,
0.25894850492477417,
0.4607594907283783
],
[
0.1379375010728836,
0.7410514950752258,
0.4607594907283783
],
[
0.7589485049247742,
0.6379374861717224,
0.03924050182104111
],
[
0.7410514950752258,
0.8620625138282776,
0.5392404794692993
],
[
0,
0.5,
0.5831760168075562
],
[
0.38193899393081665,
0.75,
0.625
],
[
0,
0,
0.6668239831924438
],
[
0.25894850492477417,
0.3620625138282776,
0.7107595205307007
],
[
0.7410514950752258,
0.6379374861717224,
0.7107595205307007
],
[
0.6180610060691833,
0.25,
0.625
],
[
0.8620625138282776,
0.24105149507522583,
0.7892404794692993
],
[
0.75,
0.8819389939308167,
0.875
],
[
0.5,
0.5,
0.8331760168075562
],
[
0.1379375010728836,
0.7589485049247742,
0.7892404794692993
],
[
0.25,
0.11806099861860275,
0.875
],
[
0,
0.5,
0.9168239831924438
],
[
0.3620625138282776,
0.7589485049247742,
0.9607595205307007
],
[
0.6379374861717224,
0.24105149507522583,
0.9607595205307007
],
[
0.25894850492477417,
0.1379375010728836,
0.5392404794692993
],
[
0.4337264895439148,
0.6798484921455383,
0.06552749872207642
],
[
0.18403500318527222,
0.06964299827814102,
0.10538099706172943
],
[
0.5662735104560852,
0.32015150785446167,
0.06552749872207642
],
[
0.5662735104560852,
0.17984850704669952,
0.18447250127792358
],
[
0.4337264895439148,
0.8201515078544617,
0.18447250127792358
],
[
0.8159649968147278,
0.9303569793701172,
0.10538099706172943
],
[
0.9210184812545776,
0.1734504997730255,
0.23244650661945343
],
[
0.8159649968147278,
0.5696430206298828,
0.14461900293827057
],
[
0.6734505295753479,
0.5789815187454224,
0.26755350828170776
],
[
0.07898149639368057,
0.8265494704246521,
0.23244650661945343
],
[
0.18403500318527222,
0.4303570091724396,
0.14461900293827057
],
[
0.06964299827814102,
0.6840350031852722,
0.3553810119628906
],
[
0.9303569793701172,
0.3159649968147278,
0.3553810119628906
],
[
0.3265495002269745,
0.4210185110569,
0.26755350828170776
],
[
0.4303570091724396,
0.6840350031852722,
0.3946189880371094
],
[
0.32015150785446167,
0.06627350300550461,
0.3155274987220764
],
[
0.17984850704669952,
0.06627350300550461,
0.4344725012779236
],
[
0.5696430206298828,
0.3159649968147278,
0.3946189880371094
],
[
0.6798484921455383,
0.9337264895439148,
0.3155274987220764
],
[
0.07898149639368057,
0.6734505295753479,
0.017553500831127167
],
[
0.9210184812545776,
0.3265495002269745,
0.017553500831127167
],
[
0.8201515078544617,
0.9337264895439148,
0.4344725012779236
],
[
0.8265494704246521,
0.5789815187454224,
0.48244649171829224
],
[
0.1734504997730255,
0.4210185110569,
0.48244649171829224
],
[
0.9337264895439148,
0.17984850704669952,
0.5655274987220764
],
[
0.6840350031852722,
0.5696430206298828,
0.6053810119628906
],
[
0.06627350300550461,
0.8201515078544617,
0.5655274987220764
],
[
0.06627350300550461,
0.6798484921455383,
0.6844725012779236
],
[
0.9337264895439148,
0.32015150785446167,
0.6844725012779236
],
[
0.3159649968147278,
0.4303570091724396,
0.6053810119628906
],
[
0.4210185110569,
0.6734505295753479,
0.7324464917182922
],
[
0.3159649968147278,
0.06964299827814102,
0.6446189880371094
],
[
0.1734504997730255,
0.07898149639368057,
0.7675535082817078
],
[
0.5789815187454224,
0.3265495002269745,
0.7324464917182922
],
[
0.6840350031852722,
0.9303569793701172,
0.6446189880371094
],
[
0.5696430206298828,
0.18403500318527222,
0.8553810119628906
],
[
0.4303570091724396,
0.8159649968147278,
0.8553810119628906
],
[
0.8265494704246521,
0.9210184812545776,
0.7675535082817078
],
[
0.9303569793701172,
0.18403500318527222,
0.8946189880371094
],
[
0.8201515078544617,
0.5662735104560852,
0.8155274987220764
],
[
0.6798484921455383,
0.5662735104560852,
0.9344725012779236
],
[
0.06964299827814102,
0.8159649968147278,
0.8946189880371094
],
[
0.17984850704669952,
0.4337264895439148,
0.8155274987220764
],
[
0.5789815187454224,
0.1734504997730255,
0.5175535082817078
],
[
0.4210185110569,
0.8265494704246521,
0.5175535082817078
],
[
0.32015150785446167,
0.4337264895439148,
0.9344725012779236
],
[
0.3265495002269745,
0.07898149639368057,
0.9824464917182922
],
[
0.6734505295753479,
0.9210184812545776,
0.9824464917182922
]
] |
{
"a": 8.249768257141113,
"b": 8.249768257141113,
"c": 24.691232681274414,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Er2S3
|
general_inorganic
| false
| null | 1.9719
| 0.040974
| -2.325215
| false
|
[
"sulfide"
] | null |
mp-684712
|
[
"S",
"Gd"
] |
[
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 80
| 2
|
[
[
0.5,
0,
0.41581299901008606
],
[
0.25,
0.6194679737091064,
0.375
],
[
0,
0,
0.33418700098991394
],
[
0.6381005048751831,
0.7412695288658142,
0.2890914976596832
],
[
0.3618994951248169,
0.2587305009365082,
0.2890914976596832
],
[
0.75,
0.38053199648857117,
0.375
],
[
0.7587304711341858,
0.1381005048751831,
0.21090850234031677
],
[
0.5,
0.5,
0.16581299901008606
],
[
0.11946800351142883,
0.25,
0.125
],
[
0.24126949906349182,
0.8618994951248169,
0.21090850234031677
],
[
0.8805320262908936,
0.75,
0.125
],
[
0.5,
0,
0.08418700098991394
],
[
0.24126949906349182,
0.6381005048751831,
0.039091501384973526
],
[
0.1381005048751831,
0.2587305009365082,
0.4609085023403168
],
[
0.8618994951248169,
0.7412695288658142,
0.4609085023403168
],
[
0.7587304711341858,
0.3618994951248169,
0.039091501384973526
],
[
0,
0.5,
0.9158130288124084
],
[
0.75,
0.11946800351142883,
0.875
],
[
0.5,
0.5,
0.8341869711875916
],
[
0.1381005048751831,
0.24126949906349182,
0.7890915274620056
],
[
0.8618994951248169,
0.7587304711341858,
0.7890915274620056
],
[
0.25,
0.8805320262908936,
0.875
],
[
0.2587305009365082,
0.6381005048751831,
0.7109084725379944
],
[
0,
0,
0.6658130288124084
],
[
0.6194679737091064,
0.75,
0.625
],
[
0.7412695288658142,
0.3618994951248169,
0.7109084725379944
],
[
0.38053199648857117,
0.25,
0.625
],
[
0,
0.5,
0.5841869711875916
],
[
0.7412695288658142,
0.1381005048751831,
0.5390915274620056
],
[
0.6381005048751831,
0.7587304711341858,
0.9609084725379944
],
[
0.3618994951248169,
0.24126949906349182,
0.9609084725379944
],
[
0.2587305009365082,
0.8618994951248169,
0.5390915274620056
],
[
0.4287460148334503,
0.31693199276924133,
0.3947570025920868
],
[
0.17835000157356262,
0.931693971157074,
0.4338909983634949
],
[
0.8216500282287598,
0.06830599904060364,
0.4338909983634949
],
[
0.3216499984264374,
0.931693971157074,
0.3161090016365051
],
[
0.6783499717712402,
0.06830599904060364,
0.3161090016365051
],
[
0.5712540149688721,
0.6830679774284363,
0.3947570025920868
],
[
0.9287459850311279,
0.6830679774284363,
0.3552429974079132
],
[
0.9209374785423279,
0.8279975056648254,
0.2329535037279129
],
[
0.6720024943351746,
0.42093750834465027,
0.2670465111732483
],
[
0.07125400006771088,
0.31693199276924133,
0.3552429974079132
],
[
0.32799750566482544,
0.5790625214576721,
0.2670465111732483
],
[
0.8169320225715637,
0.4287460148334503,
0.1447570025920868
],
[
0.18306800723075867,
0.5712540149688721,
0.1447570025920868
],
[
0.07906249910593033,
0.17200249433517456,
0.2329535037279129
],
[
0.43169400095939636,
0.17835000157356262,
0.18389099836349487
],
[
0.43169400095939636,
0.3216499984264374,
0.06610900163650513
],
[
0.18306800723075867,
0.9287459850311279,
0.10524299740791321
],
[
0.568306028842926,
0.8216500282287598,
0.18389099836349487
],
[
0.8279975056648254,
0.42093750834465027,
0.4829534888267517
],
[
0.8169320225715637,
0.07125400006771088,
0.10524299740791321
],
[
0.17200249433517456,
0.5790625214576721,
0.4829534888267517
],
[
0.568306028842926,
0.6783499717712402,
0.06610900163650513
],
[
0.9209374785423279,
0.6720024943351746,
0.017046499997377396
],
[
0.07906249910593033,
0.32799750566482544,
0.017046499997377396
],
[
0.9287459850311279,
0.8169320225715637,
0.8947569727897644
],
[
0.6783499717712402,
0.43169400095939636,
0.9338909983634949
],
[
0.3216499984264374,
0.568306028842926,
0.9338909983634949
],
[
0.8216500282287598,
0.43169400095939636,
0.8161090016365051
],
[
0.17835000157356262,
0.568306028842926,
0.8161090016365051
],
[
0.07125400006771088,
0.18306800723075867,
0.8947569727897644
],
[
0.4287460148334503,
0.18306800723075867,
0.8552430272102356
],
[
0.42093750834465027,
0.32799750566482544,
0.7329534888267517
],
[
0.17200249433517456,
0.9209374785423279,
0.7670465111732483
],
[
0.5712540149688721,
0.8169320225715637,
0.8552430272102356
],
[
0.8279975056648254,
0.07906249910593033,
0.7670465111732483
],
[
0.31693199276924133,
0.9287459850311279,
0.6447569727897644
],
[
0.6830679774284363,
0.07125400006771088,
0.6447569727897644
],
[
0.5790625214576721,
0.6720024943351746,
0.7329534888267517
],
[
0.931693971157074,
0.6783499717712402,
0.6838909983634949
],
[
0.931693971157074,
0.8216500282287598,
0.5661090016365051
],
[
0.6830679774284363,
0.4287460148334503,
0.6052430272102356
],
[
0.06830599904060364,
0.3216499984264374,
0.6838909983634949
],
[
0.32799750566482544,
0.9209374785423279,
0.9829534888267517
],
[
0.31693199276924133,
0.5712540149688721,
0.6052430272102356
],
[
0.6720024943351746,
0.07906249910593033,
0.9829534888267517
],
[
0.06830599904060364,
0.17835000157356262,
0.5661090016365051
],
[
0.42093750834465027,
0.17200249433517456,
0.5170465111732483
],
[
0.5790625214576721,
0.8279975056648254,
0.5170465111732483
]
] |
{
"a": 8.41486644744873,
"b": 8.41486644744873,
"c": 25.208614349365234,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Gd2S3
|
general_inorganic
| false
| null | 1.1643
| 0.022486
| -2.312358
| false
|
[
"sulfide"
] | null |
mp-684787
|
[
"Te",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 80
| 2
|
[
[
0.1267545074224472,
0.2525394856929779,
0.45815449953079224
],
[
0.5,
0,
0.41799500584602356
],
[
0.75,
0.37834298610687256,
0.375
],
[
0.373245507478714,
0.2525394856929779,
0.29184550046920776
],
[
0,
0,
0.33200499415397644
],
[
0.25,
0.6216570138931274,
0.375
],
[
0.6267545223236084,
0.7474604845046997,
0.29184550046920776
],
[
0.2474604994058609,
0.8732454776763916,
0.20815449953079224
],
[
0.8783429861068726,
0.75,
0.125
],
[
0.5,
0.5,
0.16799500584602356
],
[
0.7525395154953003,
0.1267545074224472,
0.20815449953079224
],
[
0.12165699899196625,
0.25,
0.125
],
[
0.5,
0,
0.08200500160455704
],
[
0.7525395154953003,
0.373245507478714,
0.041845500469207764
],
[
0.8732454776763916,
0.7474604845046997,
0.45815449953079224
],
[
0.2474604994058609,
0.6267545223236084,
0.041845500469207764
],
[
0.6267545223236084,
0.7525395154953003,
0.9581544995307922
],
[
0,
0.5,
0.9179949760437012
],
[
0.25,
0.8783429861068726,
0.875
],
[
0.8732454776763916,
0.7525395154953003,
0.7918455004692078
],
[
0.5,
0.5,
0.8320050239562988
],
[
0.75,
0.12165699899196625,
0.875
],
[
0.1267545074224472,
0.2474604994058609,
0.7918455004692078
],
[
0.7474604845046997,
0.373245507478714,
0.7081544995307922
],
[
0.37834298610687256,
0.25,
0.625
],
[
0,
0,
0.6679949760437012
],
[
0.2525394856929779,
0.6267545223236084,
0.7081544995307922
],
[
0.6216570138931274,
0.75,
0.625
],
[
0,
0.5,
0.5820050239562988
],
[
0.2525394856929779,
0.8732454776763916,
0.5418455004692078
],
[
0.373245507478714,
0.2474604994058609,
0.9581544995307922
],
[
0.7474604845046997,
0.1267545074224472,
0.5418455004692078
],
[
0.1719685047864914,
0.9215484857559204,
0.43236351013183594
],
[
0.5762825012207031,
0.6739364862442017,
0.39976051449775696
],
[
0.8280314803123474,
0.0784514993429184,
0.43236351013183594
],
[
0.6719685196876526,
0.0784514993429184,
0.31763648986816406
],
[
0.3280315101146698,
0.9215484857559204,
0.31763648986816406
],
[
0.9237174987792969,
0.6739364862442017,
0.35023948550224304
],
[
0.4237174987792969,
0.32606351375579834,
0.39976051449775696
],
[
0.6742740273475647,
0.4202919900417328,
0.26567599177360535
],
[
0.07628250122070312,
0.32606351375579834,
0.35023948550224304
],
[
0.07970800250768661,
0.1742739975452423,
0.23432399332523346
],
[
0.3257260024547577,
0.5797079801559448,
0.26567599177360535
],
[
0.17393650114536285,
0.5762825012207031,
0.14976049959659576
],
[
0.8260635137557983,
0.4237174987792969,
0.14976049959659576
],
[
0.4215484857559204,
0.1719685047864914,
0.18236349523067474
],
[
0.9202920198440552,
0.8257259726524353,
0.23432399332523346
],
[
0.17393650114536285,
0.9237174987792969,
0.10023950040340424
],
[
0.5784515142440796,
0.8280314803123474,
0.18236349523067474
],
[
0.5784515142440796,
0.6719685196876526,
0.06763649731874466
],
[
0.8260635137557983,
0.07628250122070312,
0.10023950040340424
],
[
0.1742739975452423,
0.5797079801559448,
0.48432400822639465
],
[
0.8257259726524353,
0.4202919900417328,
0.48432400822639465
],
[
0.9202920198440552,
0.6742740273475647,
0.015675999224185944
],
[
0.4215484857559204,
0.3280315101146698,
0.06763649731874466
],
[
0.07970800250768661,
0.3257260024547577,
0.015675999224185944
],
[
0.6719685196876526,
0.4215484857559204,
0.9323635101318359
],
[
0.07628250122070312,
0.17393650114536285,
0.8997604846954346
],
[
0.3280315101146698,
0.5784515142440796,
0.9323635101318359
],
[
0.1719685047864914,
0.5784515142440796,
0.8176364898681641
],
[
0.8280314803123474,
0.4215484857559204,
0.8176364898681641
],
[
0.4237174987792969,
0.17393650114536285,
0.8502395153045654
],
[
0.9237174987792969,
0.8260635137557983,
0.8997604846954346
],
[
0.1742739975452423,
0.9202920198440552,
0.7656760215759277
],
[
0.5762825012207031,
0.8260635137557983,
0.8502395153045654
],
[
0.5797079801559448,
0.6742740273475647,
0.7343239784240723
],
[
0.8257259726524353,
0.07970800250768661,
0.7656760215759277
],
[
0.6739364862442017,
0.07628250122070312,
0.6497604846954346
],
[
0.32606351375579834,
0.9237174987792969,
0.6497604846954346
],
[
0.9215484857559204,
0.6719685196876526,
0.6823635101318359
],
[
0.4202919900417328,
0.3257260024547577,
0.7343239784240723
],
[
0.6739364862442017,
0.4237174987792969,
0.6002395153045654
],
[
0.0784514993429184,
0.3280315101146698,
0.6823635101318359
],
[
0.0784514993429184,
0.1719685047864914,
0.5676364898681641
],
[
0.32606351375579834,
0.5762825012207031,
0.6002395153045654
],
[
0.6742740273475647,
0.07970800250768661,
0.9843239784240723
],
[
0.3257260024547577,
0.9202920198440552,
0.9843239784240723
],
[
0.4202919900417328,
0.1742739975452423,
0.5156760215759277
],
[
0.9215484857559204,
0.8280314803123474,
0.5676364898681641
],
[
0.5797079801559448,
0.8257259726524353,
0.5156760215759277
]
] |
{
"a": 9.205138206481934,
"b": 9.205138206481934,
"c": 27.714563369750977,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
U2Te3
|
hard_negative
| false
| null | 0.0163
| 0.017681
| -1.146792
| false
| null | null |
mp-684844
|
[
"Te",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 80
| 2
|
[
[
0.869442343711853,
0.7462536692619324,
0.45875903964042664
],
[
0,
0.5,
0.9175013303756714
],
[
0.25,
0.8798679113388062,
0.875
],
[
0.5,
0.5,
0.8324986696243286
],
[
0.869442343711853,
0.7537463307380676,
0.791240930557251
],
[
0.13055765628814697,
0.24625368416309357,
0.791240930557251
],
[
0.75,
0.12013208866119385,
0.875
],
[
0.7462536692619324,
0.369442343711853,
0.708759069442749
],
[
0,
0,
0.6675013303756714
],
[
0.37986791133880615,
0.25,
0.625
],
[
0.6201320886611938,
0.75,
0.625
],
[
0.2537463307380676,
0.630557656288147,
0.708759069442749
],
[
0,
0.5,
0.5824986696243286
],
[
0.2537463307380676,
0.869442343711853,
0.541240930557251
],
[
0.13055765628814697,
0.2537463307380676,
0.45875903964042664
],
[
0.7462536692619324,
0.13055765628814697,
0.541240930557251
],
[
0.369442343711853,
0.24625368416309357,
0.958759069442749
],
[
0.5,
0,
0.4175013303756714
],
[
0.75,
0.37986791133880615,
0.375
],
[
0,
0,
0.3324986696243286
],
[
0.369442343711853,
0.2537463307380676,
0.29124096035957336
],
[
0.630557656288147,
0.7462536692619324,
0.29124096035957336
],
[
0.25,
0.6201320886611938,
0.375
],
[
0.24625368416309357,
0.869442343711853,
0.20875905454158783
],
[
0.5,
0.5,
0.1675013303756714
],
[
0.8798679113388062,
0.75,
0.125
],
[
0.12013208866119385,
0.25,
0.125
],
[
0.7537463307380676,
0.13055765628814697,
0.20875905454158783
],
[
0.5,
0,
0.08249867707490921
],
[
0.7537463307380676,
0.369442343711853,
0.04124094918370247
],
[
0.630557656288147,
0.7537463307380676,
0.958759069442749
],
[
0.24625368416309357,
0.630557656288147,
0.04124094918370247
],
[
0.6750530004501343,
0.42581769824028015,
0.9336602687835693
],
[
0.07381603121757507,
0.1780763566493988,
0.8982160687446594
],
[
0.3249470293521881,
0.5741822719573975,
0.9336602687835693
],
[
0.17505298554897308,
0.5741822719573975,
0.8163397312164307
],
[
0.8249469995498657,
0.42581769824028015,
0.8163397312164307
],
[
0.9261839985847473,
0.8219236135482788,
0.8982160687446594
],
[
0.1732313185930252,
0.9231989979743958,
0.7666333317756653
],
[
0.5738160014152527,
0.8219236135482788,
0.8517839312553406
],
[
0.5768010020256042,
0.673231303691864,
0.7333666682243347
],
[
0.826768696308136,
0.07680100202560425,
0.7666333317756653
],
[
0.4261839687824249,
0.1780763566493988,
0.8517839312553406
],
[
0.6780763864517212,
0.07381603121757507,
0.6482160687446594
],
[
0.3219236433506012,
0.9261839985847473,
0.6482160687446594
],
[
0.42319899797439575,
0.3267686665058136,
0.7333666682243347
],
[
0.6780763864517212,
0.4261839687824249,
0.6017839312553406
],
[
0.07418228685855865,
0.3249470293521881,
0.6836602687835693
],
[
0.07418228685855865,
0.17505298554897308,
0.5663397312164307
],
[
0.3219236433506012,
0.5738160014152527,
0.6017839312553406
],
[
0.9258177280426025,
0.6750530004501343,
0.6836602687835693
],
[
0.1732313185930252,
0.5768010020256042,
0.4833666682243347
],
[
0.826768696308136,
0.42319899797439575,
0.4833666682243347
],
[
0.9258177280426025,
0.8249469995498657,
0.5663397312164307
],
[
0.5768010020256042,
0.826768696308136,
0.5166333317756653
],
[
0.42319899797439575,
0.1732313185930252,
0.5166333317756653
],
[
0.17505298554897308,
0.9258177280426025,
0.43366023898124695
],
[
0.5738160014152527,
0.6780763864517212,
0.39821603894233704
],
[
0.8249469995498657,
0.07418228685855865,
0.43366023898124695
],
[
0.6750530004501343,
0.07418228685855865,
0.31633976101875305
],
[
0.3249470293521881,
0.9258177280426025,
0.31633976101875305
],
[
0.4261839687824249,
0.3219236433506012,
0.39821603894233704
],
[
0.673231303691864,
0.42319899797439575,
0.2666333317756653
],
[
0.07381603121757507,
0.3219236433506012,
0.35178396105766296
],
[
0.07680100202560425,
0.1732313185930252,
0.23336666822433472
],
[
0.3267686665058136,
0.5768010020256042,
0.2666333317756653
],
[
0.9261839985847473,
0.6780763864517212,
0.35178396105766296
],
[
0.1780763566493988,
0.5738160014152527,
0.14821603894233704
],
[
0.8219236135482788,
0.4261839687824249,
0.14821603894233704
],
[
0.9231989979743958,
0.826768696308136,
0.23336666822433472
],
[
0.1780763566493988,
0.9261839985847473,
0.10178396105766296
],
[
0.5741822719573975,
0.8249469995498657,
0.18366025388240814
],
[
0.5741822719573975,
0.6750530004501343,
0.06633975356817245
],
[
0.8219236135482788,
0.07381603121757507,
0.10178396105766296
],
[
0.42581769824028015,
0.17505298554897308,
0.18366025388240814
],
[
0.673231303691864,
0.07680100202560425,
0.9833666682243347
],
[
0.3267686665058136,
0.9231989979743958,
0.9833666682243347
],
[
0.42581769824028015,
0.3249470293521881,
0.06633975356817245
],
[
0.07680100202560425,
0.3267686665058136,
0.01663333550095558
],
[
0.9231989979743958,
0.673231303691864,
0.01663333550095558
]
] |
{
"a": 9.292377471923828,
"b": 9.292377471923828,
"c": 27.966690063476562,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Pu2Te3
|
hard_negative
| false
| null | 0
| 0
| -1.126384
| true
|
[
"metallic"
] | null |
mp-684911
|
[
"Te",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 80
| 2
|
[
[
0,
0.5,
0.08244967460632324
],
[
0.3829232156276703,
0.75,
0.125
],
[
0.2577579915523529,
0.36984747648239136,
0.21011123061180115
],
[
0,
0,
0.16755032539367676
],
[
0.7422419786453247,
0.6301525235176086,
0.21011123061180115
],
[
0.6170767545700073,
0.25,
0.125
],
[
0.8698474764823914,
0.2422420084476471,
0.28988876938819885
],
[
0.5,
0.5,
0.33244967460632324
],
[
0.75,
0.8829232454299927,
0.375
],
[
0.13015253841876984,
0.7577580213546753,
0.28988876938819885
],
[
0.25,
0.11707676947116852,
0.375
],
[
0,
0.5,
0.41755032539367676
],
[
0.36984747648239136,
0.7577580213546753,
0.46011123061180115
],
[
0.2422420084476471,
0.36984747648239136,
0.5398887991905212
],
[
0.6301525235176086,
0.2422420084476471,
0.46011123061180115
],
[
0.7577580213546753,
0.6301525235176086,
0.5398887991905212
],
[
0.5,
0,
0.5824496746063232
],
[
0.8829232454299927,
0.25,
0.625
],
[
0.7577580213546753,
0.8698474764823914,
0.7101112008094788
],
[
0.5,
0.5,
0.6675503253936768
],
[
0.2422420084476471,
0.13015253841876984,
0.7101112008094788
],
[
0.11707676947116852,
0.75,
0.625
],
[
0.36984747648239136,
0.7422419786453247,
0.7898887991905212
],
[
0,
0,
0.8324496746063232
],
[
0.25,
0.3829232156276703,
0.875
],
[
0.6301525235176086,
0.2577579915523529,
0.7898887991905212
],
[
0.75,
0.6170767545700073,
0.875
],
[
0.5,
0,
0.9175503253936768
],
[
0.8698474764823914,
0.2577579915523529,
0.9601112008094788
],
[
0.7422419786453247,
0.8698474764823914,
0.03988876938819885
],
[
0.13015253841876984,
0.7422419786453247,
0.9601112008094788
],
[
0.2577579915523529,
0.13015253841876984,
0.03988876938819885
],
[
0.6812291741371155,
0.5716326236724854,
0.10399465262889862
],
[
0.06932751834392548,
0.8232115507125854,
0.06625699251890182
],
[
0.06932751834392548,
0.6767884492874146,
0.18374301493167877
],
[
0.9306724667549133,
0.17678844928741455,
0.06625699251890182
],
[
0.9306724667549133,
0.32321155071258545,
0.18374301493167877
],
[
0.6812291741371155,
0.9283673763275146,
0.14600534737110138
],
[
0.3187708258628845,
0.42836740612983704,
0.10399465262889862
],
[
0.3187708258628845,
0.07163259387016296,
0.14600534737110138
],
[
0.17753459513187408,
0.07925894856452942,
0.2666188180446625
],
[
0.5792589783668518,
0.3224653899669647,
0.23338119685649872
],
[
0.4207410514354706,
0.6775345802307129,
0.23338119685649872
],
[
0.5716326236724854,
0.18122915923595428,
0.3539946377277374
],
[
0.42836740612983704,
0.8187708258628845,
0.3539946377277374
],
[
0.17678844928741455,
0.4306724965572357,
0.3162569999694824
],
[
0.8224654197692871,
0.9207410216331482,
0.2666188180446625
],
[
0.8232115507125854,
0.5693275332450867,
0.3162569999694824
],
[
0.6767884492874146,
0.5693275332450867,
0.4337430000305176
],
[
0.07163259387016296,
0.8187708258628845,
0.3960053622722626
],
[
0.9283673763275146,
0.18122915923595428,
0.3960053622722626
],
[
0.07925894856452942,
0.6775345802307129,
0.5166187882423401
],
[
0.9207410216331482,
0.3224653899669647,
0.5166187882423401
],
[
0.32321155071258545,
0.4306724965572357,
0.4337430000305176
],
[
0.6775345802307129,
0.9207410216331482,
0.4833811819553375
],
[
0.3224653899669647,
0.07925894856452942,
0.4833811819553375
],
[
0.18122915923595428,
0.07163259387016296,
0.6039946675300598
],
[
0.5693275332450867,
0.32321155071258545,
0.5662569999694824
],
[
0.5693275332450867,
0.17678844928741455,
0.6837430000305176
],
[
0.4306724965572357,
0.6767884492874146,
0.5662569999694824
],
[
0.4306724965572357,
0.8232115507125854,
0.6837430000305176
],
[
0.18122915923595428,
0.42836740612983704,
0.6460053324699402
],
[
0.8187708258628845,
0.9283673763275146,
0.6039946675300598
],
[
0.8187708258628845,
0.5716326236724854,
0.6460053324699402
],
[
0.6775345802307129,
0.5792589783668518,
0.7666187882423401
],
[
0.07925894856452942,
0.8224654197692871,
0.7333812117576599
],
[
0.9207410216331482,
0.17753459513187408,
0.7333812117576599
],
[
0.07163259387016296,
0.6812291741371155,
0.8539946675300598
],
[
0.9283673763275146,
0.3187708258628845,
0.8539946675300598
],
[
0.6767884492874146,
0.9306724667549133,
0.8162569999694824
],
[
0.3224653899669647,
0.4207410514354706,
0.7666187882423401
],
[
0.32321155071258545,
0.06932751834392548,
0.8162569999694824
],
[
0.17678844928741455,
0.06932751834392548,
0.9337430000305176
],
[
0.5716326236724854,
0.3187708258628845,
0.8960053324699402
],
[
0.42836740612983704,
0.6812291741371155,
0.8960053324699402
],
[
0.5792589783668518,
0.17753459513187408,
0.01661880500614643
],
[
0.4207410514354706,
0.8224654197692871,
0.01661880500614643
],
[
0.8232115507125854,
0.9306724667549133,
0.9337430000305176
],
[
0.17753459513187408,
0.4207410514354706,
0.9833812117576599
],
[
0.8224654197692871,
0.5792589783668518,
0.9833812117576599
]
] |
{
"a": 9.456167221069336,
"b": 9.456167221069336,
"c": 28.47980308532715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Sm2Te3
|
general_inorganic
| false
| null | 0.963
| 0.036708
| -1.663963
| false
| null | null |
mp-684922
|
[
"Se",
"Np"
] |
[
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 80
| 2
|
[
[
0.13080482184886932,
0.25154611468315125,
0.4594792127609253
],
[
0.8691951632499695,
0.7484539151191711,
0.4594792127609253
],
[
0,
0.5,
0.9174362421035767
],
[
0.75,
0.11775574833154678,
0.875
],
[
0.13080482184886932,
0.24845390021800995,
0.7905207872390747
],
[
0.5,
0.5,
0.8325637578964233
],
[
0.25,
0.8822442293167114,
0.875
],
[
0.8691951632499695,
0.7515460848808289,
0.7905207872390747
],
[
0.25154611468315125,
0.6308048367500305,
0.7094792127609253
],
[
0.6177557706832886,
0.75,
0.625
],
[
0,
0,
0.6674362421035767
],
[
0.7484539151191711,
0.36919519305229187,
0.7094792127609253
],
[
0.3822442591190338,
0.25,
0.625
],
[
0,
0.5,
0.5825637578964233
],
[
0.7484539151191711,
0.13080482184886932,
0.5405207872390747
],
[
0.25154611468315125,
0.8691951632499695,
0.5405207872390747
],
[
0.6308048367500305,
0.7515460848808289,
0.9594792127609253
],
[
0.36919519305229187,
0.24845390021800995,
0.9594792127609253
],
[
0.5,
0,
0.41743627190589905
],
[
0.25,
0.6177557706832886,
0.375
],
[
0.6308048367500305,
0.7484539151191711,
0.2905207872390747
],
[
0,
0,
0.33256372809410095
],
[
0.75,
0.3822442591190338,
0.375
],
[
0.36919519305229187,
0.25154611468315125,
0.2905207872390747
],
[
0.7515460848808289,
0.13080482184886932,
0.2094792127609253
],
[
0.11775574833154678,
0.25,
0.125
],
[
0.5,
0.5,
0.16743625700473785
],
[
0.24845390021800995,
0.8691951632499695,
0.2094792127609253
],
[
0.8822442293167114,
0.75,
0.125
],
[
0.5,
0,
0.08256374299526215
],
[
0.24845390021800995,
0.6308048367500305,
0.040520790964365005
],
[
0.7515460848808289,
0.36919519305229187,
0.040520790964365005
],
[
0.9237067103385925,
0.8223408460617065,
0.8980863690376282
],
[
0.6736050248146057,
0.42433372139930725,
0.9327071905136108
],
[
0.8263949751853943,
0.42433372139930725,
0.8172928094863892
],
[
0.3263949453830719,
0.5756662487983704,
0.9327071905136108
],
[
0.1736050397157669,
0.5756662487983704,
0.8172928094863892
],
[
0.5762932896614075,
0.8223408460617065,
0.8519136309623718
],
[
0.07629328221082687,
0.17765913903713226,
0.8980863690376282
],
[
0.42370671033859253,
0.17765913903713226,
0.8519136309623718
],
[
0.42237165570259094,
0.3285655081272125,
0.7339999675750732
],
[
0.17143449187278748,
0.9223716259002686,
0.7660000324249268
],
[
0.32234084606170654,
0.9237067103385925,
0.6480863690376282
],
[
0.8285654783248901,
0.07762835174798965,
0.7660000324249268
],
[
0.6776591539382935,
0.07629328221082687,
0.6480863690376282
],
[
0.07566626369953156,
0.3263949453830719,
0.6827071905136108
],
[
0.5776283740997314,
0.6714345216751099,
0.7339999675750732
],
[
0.9243337512016296,
0.6736050248146057,
0.6827071905136108
],
[
0.9243337512016296,
0.8263949751853943,
0.5672928094863892
],
[
0.6776591539382935,
0.42370671033859253,
0.6019136309623718
],
[
0.8285654783248901,
0.42237165570259094,
0.48399999737739563
],
[
0.32234084606170654,
0.5762932896614075,
0.6019136309623718
],
[
0.17143449187278748,
0.5776283740997314,
0.48399999737739563
],
[
0.5776283740997314,
0.8285654783248901,
0.5160000324249268
],
[
0.07566626369953156,
0.1736050397157669,
0.5672928094863892
],
[
0.42237165570259094,
0.17143449187278748,
0.5160000324249268
],
[
0.42370671033859253,
0.32234084606170654,
0.3980863690376282
],
[
0.1736050397157669,
0.9243337512016296,
0.43270719051361084
],
[
0.3263949453830719,
0.9243337512016296,
0.31729280948638916
],
[
0.8263949751853943,
0.07566626369953156,
0.43270719051361084
],
[
0.6736050248146057,
0.07566626369953156,
0.31729280948638916
],
[
0.07629328221082687,
0.32234084606170654,
0.3519136309623718
],
[
0.5762932896614075,
0.6776591539382935,
0.3980863690376282
],
[
0.9237067103385925,
0.6776591539382935,
0.3519136309623718
],
[
0.9223716259002686,
0.8285654783248901,
0.23399999737739563
],
[
0.6714345216751099,
0.42237165570259094,
0.26600000262260437
],
[
0.8223408460617065,
0.42370671033859253,
0.14808636903762817
],
[
0.3285655081272125,
0.5776283740997314,
0.26600000262260437
],
[
0.17765913903713226,
0.5762932896614075,
0.14808636903762817
],
[
0.5756662487983704,
0.8263949751853943,
0.18270719051361084
],
[
0.07762835174798965,
0.17143449187278748,
0.23399999737739563
],
[
0.42433372139930725,
0.1736050397157669,
0.18270719051361084
],
[
0.42433372139930725,
0.3263949453830719,
0.06729280203580856
],
[
0.17765913903713226,
0.9237067103385925,
0.10191362351179123
],
[
0.3285655081272125,
0.9223716259002686,
0.9839999675750732
],
[
0.8223408460617065,
0.07629328221082687,
0.10191362351179123
],
[
0.6714345216751099,
0.07762835174798965,
0.9839999675750732
],
[
0.07762835174798965,
0.3285655081272125,
0.01600000448524952
],
[
0.5756662487983704,
0.6736050248146057,
0.06729280203580856
],
[
0.9223716259002686,
0.6714345216751099,
0.01600000448524952
]
] |
{
"a": 8.662605285644531,
"b": 8.662605285644531,
"c": 25.95244598388672,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Np2Se3
|
hard_negative
| false
| null | 0
| 0
| -1.458553
| true
|
[
"metallic"
] | null |
mp-685003
|
[
"Se",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 80
| 2
|
[
[
0.863505482673645,
0.739363431930542,
0.4612827003002167
],
[
0,
0.5,
0.9153436422348022
],
[
0.75,
0.11671348661184311,
0.875
],
[
0.5,
0.5,
0.8346563577651978
],
[
0.13649454712867737,
0.2393634021282196,
0.7887173295021057
],
[
0.25,
0.8832865357398987,
0.875
],
[
0.863505482673645,
0.760636568069458,
0.7887173295021057
],
[
0.2606365978717804,
0.636494517326355,
0.7112826704978943
],
[
0,
0,
0.6653436422348022
],
[
0.6167134642601013,
0.75,
0.625
],
[
0.739363431930542,
0.36350545287132263,
0.7112826704978943
],
[
0.3832865059375763,
0.25,
0.625
],
[
0,
0.5,
0.5846563577651978
],
[
0.739363431930542,
0.13649454712867737,
0.5387173295021057
],
[
0.13649454712867737,
0.2606365978717804,
0.4612827003002167
],
[
0.2606365978717804,
0.863505482673645,
0.5387173295021057
],
[
0.36350545287132263,
0.2393634021282196,
0.9612826704978943
],
[
0.5,
0,
0.41534367203712463
],
[
0.25,
0.6167134642601013,
0.375
],
[
0,
0,
0.33465632796287537
],
[
0.636494517326355,
0.739363431930542,
0.2887172996997833
],
[
0.75,
0.3832865059375763,
0.375
],
[
0.36350545287132263,
0.2606365978717804,
0.2887172996997833
],
[
0.760636568069458,
0.13649454712867737,
0.21128270030021667
],
[
0.5,
0.5,
0.16534367203712463
],
[
0.11671348661184311,
0.25,
0.125
],
[
0.2393634021282196,
0.863505482673645,
0.21128270030021667
],
[
0.8832865357398987,
0.75,
0.125
],
[
0.5,
0,
0.08465632796287537
],
[
0.2393634021282196,
0.636494517326355,
0.038717303425073624
],
[
0.636494517326355,
0.760636568069458,
0.9612826704978943
],
[
0.760636568069458,
0.36350545287132263,
0.038717303425073624
],
[
0.9306659698486328,
0.8164853453636169,
0.8940105438232422
],
[
0.6805685758590698,
0.435238778591156,
0.9345431923866272
],
[
0.3194314241409302,
0.564761221408844,
0.9345431923866272
],
[
0.8194314241409302,
0.435238778591156,
0.8154568076133728
],
[
0.18056857585906982,
0.564761221408844,
0.8154568076133728
],
[
0.0693340077996254,
0.18351462483406067,
0.8940105438232422
],
[
0.4306659996509552,
0.18351462483406067,
0.8559894561767578
],
[
0.42183539271354675,
0.32201117277145386,
0.7327727675437927
],
[
0.17798882722854614,
0.9218353629112244,
0.7672272324562073
],
[
0.5693340301513672,
0.8164853453636169,
0.8559894561767578
],
[
0.31648537516593933,
0.9306659698486328,
0.6440105438232422
],
[
0.8220111727714539,
0.07816462218761444,
0.7672272324562073
],
[
0.6835146546363831,
0.0693340077996254,
0.6440105438232422
],
[
0.5781646370887756,
0.6779888272285461,
0.7327727675437927
],
[
0.935238778591156,
0.6805685758590698,
0.6845431923866272
],
[
0.935238778591156,
0.8194314241409302,
0.5654568076133728
],
[
0.6835146546363831,
0.4306659996509552,
0.6059894561767578
],
[
0.0647612139582634,
0.3194314241409302,
0.6845431923866272
],
[
0.31648537516593933,
0.5693340301513672,
0.6059894561767578
],
[
0.8220111727714539,
0.42183539271354675,
0.4827727973461151
],
[
0.17798882722854614,
0.5781646370887756,
0.4827727973461151
],
[
0.0647612139582634,
0.18056857585906982,
0.5654568076133728
],
[
0.42183539271354675,
0.17798882722854614,
0.5172272324562073
],
[
0.5781646370887756,
0.8220111727714539,
0.5172272324562073
],
[
0.4306659996509552,
0.31648537516593933,
0.3940105140209198
],
[
0.18056857585906982,
0.935238778591156,
0.4345431923866272
],
[
0.8194314241409302,
0.0647612139582634,
0.4345431923866272
],
[
0.3194314241409302,
0.935238778591156,
0.3154568076133728
],
[
0.6805685758590698,
0.0647612139582634,
0.3154568076133728
],
[
0.5693340301513672,
0.6835146546363831,
0.3940105140209198
],
[
0.9306659698486328,
0.6835146546363831,
0.3559894859790802
],
[
0.9218353629112244,
0.8220111727714539,
0.2327727973461151
],
[
0.6779888272285461,
0.42183539271354675,
0.2672272026538849
],
[
0.0693340077996254,
0.31648537516593933,
0.3559894859790802
],
[
0.8164853453636169,
0.4306659996509552,
0.1440105140209198
],
[
0.32201117277145386,
0.5781646370887756,
0.2672272026538849
],
[
0.18351462483406067,
0.5693340301513672,
0.1440105140209198
],
[
0.07816462218761444,
0.17798882722854614,
0.2327727973461151
],
[
0.435238778591156,
0.18056857585906982,
0.1845432072877884
],
[
0.435238778591156,
0.3194314241409302,
0.06545679271221161
],
[
0.18351462483406067,
0.9306659698486328,
0.1059894859790802
],
[
0.564761221408844,
0.8194314241409302,
0.1845432072877884
],
[
0.8164853453636169,
0.0693340077996254,
0.1059894859790802
],
[
0.32201117277145386,
0.9218353629112244,
0.9827727675437927
],
[
0.6779888272285461,
0.07816462218761444,
0.9827727675437927
],
[
0.564761221408844,
0.6805685758590698,
0.06545679271221161
],
[
0.9218353629112244,
0.6779888272285461,
0.017227210104465485
],
[
0.07816462218761444,
0.32201117277145386,
0.017227210104465485
]
] |
{
"a": 8.709427833557129,
"b": 8.709427833557129,
"c": 26.102872848510742,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Tb2Se3
|
general_inorganic
| false
| null | 1.5809
| 0.032879
| -2.120703
| false
| null | null |
mp-685041
|
[
"Se",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 80
| 2
|
[
[
0.13441599905490875,
0.2593420147895813,
0.4603100121021271
],
[
0.8655840158462524,
0.7406579852104187,
0.4603100121021271
],
[
0.5,
0,
0.4178380072116852
],
[
0.25,
0.6172119975090027,
0.375
],
[
0,
0,
0.3321619927883148
],
[
0.6344159841537476,
0.7406579852104187,
0.2896899878978729
],
[
0.36558398604393005,
0.2593420147895813,
0.2896899878978729
],
[
0.75,
0.3827880024909973,
0.375
],
[
0.7593420147895813,
0.13441599905490875,
0.21030999720096588
],
[
0.5,
0.5,
0.16783800721168518
],
[
0.11721199750900269,
0.25,
0.125
],
[
0.8827880024909973,
0.75,
0.125
],
[
0.2406580001115799,
0.8655840158462524,
0.21030999720096588
],
[
0.5,
0,
0.08216200023889542
],
[
0.2406580001115799,
0.6344159841537476,
0.03968999907374382
],
[
0.7593420147895813,
0.36558398604393005,
0.03968999907374382
],
[
0.6344159841537476,
0.7593420147895813,
0.9603099822998047
],
[
0.36558398604393005,
0.2406580001115799,
0.9603099822998047
],
[
0,
0.5,
0.9178379774093628
],
[
0.75,
0.11721199750900269,
0.875
],
[
0.5,
0.5,
0.8321620225906372
],
[
0.13441599905490875,
0.2406580001115799,
0.7896900177001953
],
[
0.8655840158462524,
0.7593420147895813,
0.7896900177001953
],
[
0.25,
0.8827880024909973,
0.875
],
[
0.2593420147895813,
0.6344159841537476,
0.7103099822998047
],
[
0,
0,
0.6678379774093628
],
[
0.6172119975090027,
0.75,
0.625
],
[
0.3827880024909973,
0.25,
0.625
],
[
0.7406579852104187,
0.36558398604393005,
0.7103099822998047
],
[
0,
0.5,
0.5821620225906372
],
[
0.7406579852104187,
0.13441599905490875,
0.5396900177001953
],
[
0.2593420147895813,
0.8655840158462524,
0.5396900177001953
],
[
0.8201305270195007,
0.06540849804878235,
0.43473750352859497
],
[
0.4307725131511688,
0.3162114918231964,
0.395051509141922
],
[
0.17986950278282166,
0.9345914721488953,
0.43473750352859497
],
[
0.32013049721717834,
0.9345914721488953,
0.31526249647140503
],
[
0.6798694729804993,
0.06540849804878235,
0.31526249647140503
],
[
0.06922750174999237,
0.3162114918231964,
0.354948490858078
],
[
0.5692275166511536,
0.6837884783744812,
0.395051509141922
],
[
0.32353150844573975,
0.5791555047035217,
0.26771649718284607
],
[
0.9307724833488464,
0.6837884783744812,
0.354948490858078
],
[
0.9208444952964783,
0.8235315084457397,
0.23228350281715393
],
[
0.6764684915542603,
0.42084449529647827,
0.26771649718284607
],
[
0.8162115216255188,
0.4307725131511688,
0.1450514942407608
],
[
0.1837884932756424,
0.5692275166511536,
0.1450514942407608
],
[
0.5654085278511047,
0.8201305270195007,
0.18473750352859497
],
[
0.07915549725294113,
0.17646850645542145,
0.23228350281715393
],
[
0.8162115216255188,
0.06922750174999237,
0.1049484983086586
],
[
0.43459150195121765,
0.17986950278282166,
0.18473750352859497
],
[
0.43459150195121765,
0.32013049721717834,
0.06526249647140503
],
[
0.1837884932756424,
0.9307724833488464,
0.1049484983086586
],
[
0.8235315084457397,
0.42084449529647827,
0.48228350281715393
],
[
0.17646850645542145,
0.5791555047035217,
0.48228350281715393
],
[
0.07915549725294113,
0.32353150844573975,
0.017716500908136368
],
[
0.5654085278511047,
0.6798694729804993,
0.06526249647140503
],
[
0.9208444952964783,
0.6764684915542603,
0.017716500908136368
],
[
0.32013049721717834,
0.5654085278511047,
0.934737503528595
],
[
0.9307724833488464,
0.8162115216255188,
0.8950514793395996
],
[
0.6798694729804993,
0.43459150195121765,
0.934737503528595
],
[
0.8201305270195007,
0.43459150195121765,
0.815262496471405
],
[
0.17986950278282166,
0.5654085278511047,
0.815262496471405
],
[
0.5692275166511536,
0.8162115216255188,
0.8549485206604004
],
[
0.06922750174999237,
0.1837884932756424,
0.8950514793395996
],
[
0.8235315084457397,
0.07915549725294113,
0.7677165269851685
],
[
0.4307725131511688,
0.1837884932756424,
0.8549485206604004
],
[
0.42084449529647827,
0.32353150844573975,
0.7322834730148315
],
[
0.17646850645542145,
0.9208444952964783,
0.7677165269851685
],
[
0.3162114918231964,
0.9307724833488464,
0.6450514793395996
],
[
0.6837884783744812,
0.06922750174999237,
0.6450514793395996
],
[
0.06540849804878235,
0.32013049721717834,
0.684737503528595
],
[
0.5791555047035217,
0.6764684915542603,
0.7322834730148315
],
[
0.3162114918231964,
0.5692275166511536,
0.6049485206604004
],
[
0.9345914721488953,
0.6798694729804993,
0.684737503528595
],
[
0.9345914721488953,
0.8201305270195007,
0.565262496471405
],
[
0.6837884783744812,
0.4307725131511688,
0.6049485206604004
],
[
0.32353150844573975,
0.9208444952964783,
0.9822834730148315
],
[
0.6764684915542603,
0.07915549725294113,
0.9822834730148315
],
[
0.5791555047035217,
0.8235315084457397,
0.5177165269851685
],
[
0.06540849804878235,
0.17986950278282166,
0.565262496471405
],
[
0.42084449529647827,
0.17646850645542145,
0.5177165269851685
]
] |
{
"a": 8.673684120178223,
"b": 8.673684120178223,
"c": 25.953752517700195,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Ho2Se3
|
general_inorganic
| false
| null | 1.6581
| 0.064302
| -2.120628
| false
| null | null |
mp-752
|
[
"Si",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 164
| 2
|
[
[
0.5,
0,
0.21529099345207214
],
[
0.5,
0,
0.28470900654792786
],
[
0.5,
0.5,
0.03470899909734726
],
[
0,
0,
0.46529099345207214
],
[
0.5,
0,
0.15111349523067474
],
[
0.5,
0,
0.34888648986816406
],
[
0.5,
0.5,
0.09888649731874466
],
[
0,
0,
0.40111351013183594
],
[
0.5,
0,
0.08177050203084946
],
[
0.5,
0,
0.41822949051856995
],
[
0.5,
0.5,
0.16822950541973114
],
[
0,
0,
0.33177050948143005
],
[
0.5,
0,
0.017300499603152275
],
[
0.5,
0,
0.48269951343536377
],
[
0.5,
0.5,
0.23269949853420258
],
[
0,
0,
0.26730048656463623
],
[
0,
0.5,
0.4488685131072998
],
[
0,
0.5,
0.05113150179386139
],
[
0.5,
0.5,
0.3011314868927002
],
[
0,
0,
0.1988684982061386
],
[
0,
0.5,
0.3836440145969391
],
[
0,
0.5,
0.1163560003042221
],
[
0.5,
0.5,
0.3663559854030609
],
[
0,
0,
0.1336439996957779
],
[
0,
0.5,
0.316257506608963
],
[
0,
0.5,
0.183742493391037
],
[
0.5,
0.5,
0.433742493391037
],
[
0,
0,
0.06625749915838242
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.7152910232543945
],
[
0,
0.5,
0.7847089767456055
],
[
0,
0,
0.5347089767456055
],
[
0.5,
0.5,
0.9652910232543945
],
[
0,
0.5,
0.6511135101318359
],
[
0,
0.5,
0.8488864898681641
],
[
0,
0,
0.5988864898681641
],
[
0.5,
0.5,
0.9011135101318359
],
[
0,
0.5,
0.5817704796791077
],
[
0,
0.5,
0.9182295203208923
],
[
0,
0,
0.6682295203208923
],
[
0.5,
0.5,
0.8317704796791077
],
[
0,
0.5,
0.5173004865646362
],
[
0,
0.5,
0.9826995134353638
],
[
0,
0,
0.7326995134353638
],
[
0.5,
0.5,
0.7673004865646362
],
[
0.5,
0,
0.9488685131072998
],
[
0.5,
0,
0.5511314868927002
],
[
0,
0,
0.8011314868927002
],
[
0.5,
0.5,
0.6988685131072998
],
[
0.5,
0,
0.8836439847946167
],
[
0.5,
0,
0.6163560152053833
],
[
0,
0,
0.8663560152053833
],
[
0.5,
0.5,
0.6336439847946167
],
[
0.5,
0,
0.8162574768066406
],
[
0.5,
0,
0.6837425231933594
],
[
0,
0,
0.9337425231933594
],
[
0.5,
0.5,
0.5662574768066406
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.34663400053977966,
0.25,
0.125
],
[
0.75,
0.15336599946022034,
0.375
],
[
0.25,
0.8466339707374573,
0.375
],
[
0.6533660292625427,
0.75,
0.125
],
[
0.15325750410556793,
0.28879550099372864,
0.3543885052204132
],
[
0.8467425107955933,
0.7112045288085938,
0.3543885052204132
],
[
0.7887954711914062,
0.15325750410556793,
0.10438849776983261
],
[
0.21120449900627136,
0.6532574892044067,
0.1456114947795868
],
[
0.7887954711914062,
0.34674251079559326,
0.1456114947795868
],
[
0.6532574892044067,
0.7112045288085938,
0.3956114947795868
],
[
0.34674251079559326,
0.28879550099372864,
0.3956114947795868
],
[
0.21120449900627136,
0.8467425107955933,
0.10438849776983261
],
[
0.31572601199150085,
0.6564059853553772,
0.33531099557876587
],
[
0.6842740178108215,
0.3435940146446228,
0.33531099557876587
],
[
0.1564060002565384,
0.31572601199150085,
0.08531100302934647
],
[
0.8435940146446228,
0.8157259821891785,
0.16468900442123413
],
[
0.1564060002565384,
0.18427400290966034,
0.16468900442123413
],
[
0.8157259821891785,
0.3435940146446228,
0.41468900442123413
],
[
0.18427400290966034,
0.6564059853553772,
0.41468900442123413
],
[
0.8435940146446228,
0.6842740178108215,
0.08531100302934647
],
[
0.3371419906616211,
0.1676660031080246,
0.3169800043106079
],
[
0.6628580093383789,
0.8323339819908142,
0.3169800043106079
],
[
0.6676660180091858,
0.3371419906616211,
0.06697999686002731
],
[
0.3323340117931366,
0.8371419906616211,
0.1830199956893921
],
[
0.6676660180091858,
0.1628579944372177,
0.1830199956893921
],
[
0.8371419906616211,
0.8323339819908142,
0.4330199956893921
],
[
0.1628579944372177,
0.1676660031080246,
0.4330199956893921
],
[
0.3323340117931366,
0.6628580093383789,
0.06697999686002731
],
[
0.15866699814796448,
0.8242670297622681,
0.29876500368118286
],
[
0.8413329720497131,
0.17573300004005432,
0.29876500368118286
],
[
0.7698529958724976,
0.6536579728126526,
0.010401000268757343
],
[
0.15365800261497498,
0.7301470041275024,
0.48959898948669434
],
[
0.8463420271873474,
0.26985299587249756,
0.48959898948669434
],
[
0.23014700412750244,
0.15365800261497498,
0.23959900438785553
],
[
0.7698529958724976,
0.8463420271873474,
0.23959900438785553
],
[
0.23014700412750244,
0.346341997385025,
0.010401000268757343
],
[
0.6536579728126526,
0.26985299587249756,
0.26040101051330566
],
[
0.346341997385025,
0.7301470041275024,
0.26040101051330566
],
[
0.1546339988708496,
0.8022249937057495,
0.030192000791430473
],
[
0.3022249937057495,
0.3453660011291504,
0.46980801224708557
],
[
0.6977750062942505,
0.6546339988708496,
0.46980801224708557
],
[
0.8453660011291504,
0.3022249937057495,
0.21980799734592438
],
[
0.1546339988708496,
0.6977750062942505,
0.21980799734592438
],
[
0.8453660011291504,
0.1977750062942505,
0.030192000791430473
],
[
0.8022249937057495,
0.6546339988708496,
0.28019198775291443
],
[
0.1977750062942505,
0.3453660011291504,
0.28019198775291443
],
[
0.6757329702377319,
0.8413329720497131,
0.04876499995589256
],
[
0.3413330018520355,
0.8242670297622681,
0.45123499631881714
],
[
0.6586670279502869,
0.17573300004005432,
0.45123499631881714
],
[
0.3242669999599457,
0.3413330018520355,
0.20123499631881714
],
[
0.6757329702377319,
0.6586670279502869,
0.20123499631881714
],
[
0.3242669999599457,
0.15866699814796448,
0.04876499995589256
],
[
0.8466339707374573,
0.75,
0.625
],
[
0.25,
0.6533660292625427,
0.875
],
[
0.75,
0.34663400053977966,
0.875
],
[
0.15336599946022034,
0.25,
0.625
],
[
0.6532574892044067,
0.7887954711914062,
0.8543884754180908
],
[
0.34674251079559326,
0.21120449900627136,
0.8543884754180908
],
[
0.28879550099372864,
0.6532574892044067,
0.6043884754180908
],
[
0.7112045288085938,
0.15325750410556793,
0.6456115245819092
],
[
0.28879550099372864,
0.8467425107955933,
0.6456115245819092
],
[
0.15325750410556793,
0.21120449900627136,
0.8956115245819092
],
[
0.8467425107955933,
0.7887954711914062,
0.8956115245819092
],
[
0.7112045288085938,
0.34674251079559326,
0.6043884754180908
],
[
0.8157259821891785,
0.1564060002565384,
0.8353109955787659
],
[
0.18427400290966034,
0.8435940146446228,
0.8353109955787659
],
[
0.6564059853553772,
0.8157259821891785,
0.5853109955787659
],
[
0.3435940146446228,
0.31572601199150085,
0.6646890044212341
],
[
0.6564059853553772,
0.6842740178108215,
0.6646890044212341
],
[
0.31572601199150085,
0.8435940146446228,
0.9146890044212341
],
[
0.6842740178108215,
0.1564060002565384,
0.9146890044212341
],
[
0.3435940146446228,
0.18427400290966034,
0.5853109955787659
],
[
0.8371419906616211,
0.6676660180091858,
0.8169800043106079
],
[
0.1628579944372177,
0.3323340117931366,
0.8169800043106079
],
[
0.1676660031080246,
0.8371419906616211,
0.5669800043106079
],
[
0.8323339819908142,
0.3371419906616211,
0.6830199956893921
],
[
0.1676660031080246,
0.6628580093383789,
0.6830199956893921
],
[
0.3371419906616211,
0.3323340117931366,
0.9330199956893921
],
[
0.6628580093383789,
0.6676660180091858,
0.9330199956893921
],
[
0.8323339819908142,
0.1628579944372177,
0.5669800043106079
],
[
0.6586670279502869,
0.3242669999599457,
0.7987650036811829
],
[
0.3413330018520355,
0.6757329702377319,
0.7987650036811829
],
[
0.26985299587249756,
0.15365800261497498,
0.5104010105133057
],
[
0.6536579728126526,
0.23014700412750244,
0.9895989894866943
],
[
0.346341997385025,
0.7698529958724976,
0.9895989894866943
],
[
0.7301470041275024,
0.6536579728126526,
0.7395989894866943
],
[
0.26985299587249756,
0.346341997385025,
0.7395989894866943
],
[
0.7301470041275024,
0.8463420271873474,
0.5104010105133057
],
[
0.15365800261497498,
0.7698529958724976,
0.7604010105133057
],
[
0.8463420271873474,
0.23014700412750244,
0.7604010105133057
],
[
0.6546339988708496,
0.3022249937057495,
0.5301920175552368
],
[
0.8022249937057495,
0.8453660011291504,
0.9698079824447632
],
[
0.1977750062942505,
0.1546339988708496,
0.9698079824447632
],
[
0.3453660011291504,
0.8022249937057495,
0.7198079824447632
],
[
0.6546339988708496,
0.1977750062942505,
0.7198079824447632
],
[
0.3453660011291504,
0.6977750062942505,
0.5301920175552368
],
[
0.3022249937057495,
0.1546339988708496,
0.7801920175552368
],
[
0.6977750062942505,
0.8453660011291504,
0.7801920175552368
],
[
0.17573300004005432,
0.3413330018520355,
0.5487650036811829
],
[
0.8413329720497131,
0.3242669999599457,
0.9512349963188171
],
[
0.15866699814796448,
0.6757329702377319,
0.9512349963188171
],
[
0.8242670297622681,
0.8413329720497131,
0.7012349963188171
],
[
0.17573300004005432,
0.15866699814796448,
0.7012349963188171
],
[
0.8242670297622681,
0.6586670279502869,
0.5487650036811829
]
] |
{
"a": 5.496016979217529,
"b": 5.496016979217529,
"c": 65.11941528320312,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
Mn15Si26
|
hard_negative
| false
| null | 0
| 0.004929
| -0.279868
| true
|
[
"metallic"
] | null |
mp-7582
|
[
"S",
"Ge"
] |
[
32,
32,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.25,
0.27207061648368835,
0.375
],
[
0.27207061648368835,
0.75,
0.625
],
[
0.75,
0.7279293537139893,
0.375
],
[
0.7279293537139893,
0.25,
0.625
],
[
0.75,
0.7720706462860107,
0.875
],
[
0.7720706462860107,
0.25,
0.125
],
[
0.25,
0.22792936861515045,
0.875
],
[
0.22792936861515045,
0.75,
0.125
]
] |
{
"a": 5.683384418487549,
"b": 5.683384418487549,
"c": 8.971856117248535,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
GeS2
|
general_inorganic
| false
| null | 2.5975
| 0.017593
| -0.645769
| false
|
[
"sulfide"
] | null |
mp-7583
|
[
"Si",
"S"
] |
[
14,
14,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.75,
0.7170111536979675,
0.375
],
[
0.7170111536979675,
0.25,
0.625
],
[
0.28298887610435486,
0.75,
0.625
],
[
0.25,
0.28298887610435486,
0.375
],
[
0.25,
0.21701112389564514,
0.875
],
[
0.21701112389564514,
0.75,
0.125
],
[
0.7829888463020325,
0.25,
0.125
],
[
0.75,
0.7829888463020325,
0.875
]
] |
{
"a": 5.559229373931885,
"b": 5.559229373931885,
"c": 8.673959732055664,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 122
|
SiS2
|
general_inorganic
| false
| null | 3.2415
| 0.019537
| -0.730263
| false
|
[
"sulfide"
] | null |
mp-1001605
|
[
"Pr",
"Bi"
] |
[
59,
83
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.277753829956055,
"b": 4.277753829956055,
"c": 3.4790189266204834,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
PrBi
|
hard_negative
| false
| null | 0
| 0.174186
| -1.007988
| true
|
[
"metallic"
] | null |
mp-1001836
|
[
"Mn",
"Ga"
] |
[
25,
31
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.683828830718994,
"b": 2.683828830718994,
"c": 3.7480599880218506,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
MnGa
|
hard_negative
| false
| null | 0
| 0
| -0.272641
| true
|
[
"metallic"
] | null |
mp-10048
|
[
"Ga",
"As"
] |
[
31,
33
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.7150180339813232,
"b": 2.7150180339813232,
"c": 5.4639458656311035,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
GaAs
|
hard_negative
| false
| null | 0
| 0.423498
| -0.022779
| true
|
[
"metallic"
] | null |
mp-1008802
|
[
"C",
"Re"
] |
[
75,
6,
6
] | 3
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0.8159300088882446
],
[
0,
0,
0.18407000601291656
]
] |
{
"a": 2.688369035720825,
"b": 2.688369035720825,
"c": 3.8484859466552734,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
ReC2
|
hard_negative
| false
| null | 0
| 0.91134
| 0.884667
| true
|
[
"metallic"
] | null |
mp-1009134
|
[
"Mn",
"Fe"
] |
[
25,
26
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.4599609375,
"b": 2.4599609375,
"c": 3.480691909790039,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
MnFe
|
hard_negative
| false
| null | 0
| 0.092559
| 0.092559
| true
|
[
"metallic"
] | null |
mp-1009223
|
[
"Na",
"As"
] |
[
11,
33
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.027872085571289,
"b": 3.027872085571289,
"c": 4.498391151428223,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
NaAs
|
hard_negative
| false
| null | 0
| 0.152434
| -0.366906
| true
|
[
"metallic"
] | null |
mp-1009230
|
[
"As",
"Nd"
] |
[
60,
33
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.883810043334961,
"b": 3.883810043334961,
"c": 3.276624917984009,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
NdAs
|
hard_negative
| false
| null | 0
| 0.433288
| -1.347886
| true
|
[
"metallic"
] | null |
mp-1009583
|
[
"As",
"Pr"
] |
[
59,
33
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.9246959686279297,
"b": 3.9246959686279297,
"c": 3.2809829711914062,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
PrAs
|
hard_negative
| false
| null | 0
| 0.425278
| -1.334791
| true
|
[
"metallic"
] | null |
mp-1009814
|
[
"As",
"Sm"
] |
[
62,
33
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.8485379219055176,
"b": 3.8485379219055176,
"c": 3.2104649543762207,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
SmAs
|
hard_negative
| false
| null | 0
| 0.447805
| -1.351022
| true
|
[
"metallic"
] | null |
mp-1014287
|
[
"C",
"N"
] |
[
6,
6,
6,
6,
6,
6,
7,
7
] | 8
| 2
|
[
[
0,
0,
0.7980650067329407
],
[
0,
0,
0.20193499326705933
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.619454026222229
],
[
0.5,
0.5,
0.3805460035800934
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.3843040466308594,
"b": 3.3843040466308594,
"c": 6.142267227172852,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
C3N
|
hard_negative
| false
| null | 0
| 2.821368
| 2.821368
| true
|
[
"metallic"
] | null |
mp-1014332
|
[
"C",
"N"
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7
] | 32
| 2
|
[
[
0.5,
0.31267499923706055,
0.5
],
[
0.5,
0.6873250007629395,
0.5
],
[
0.6873250007629395,
0.5,
0.5
],
[
0.31267499923706055,
0.5,
0.5
],
[
0.5,
0,
0.7033849954605103
],
[
0,
0.5,
0.7033849954605103
],
[
0.5,
0,
0.29661500453948975
],
[
0,
0.5,
0.29661500453948975
],
[
0,
0.21062999963760376,
0
],
[
0,
0.7893700003623962,
0
],
[
0.7893700003623962,
0,
0
],
[
0.21062999963760376,
0,
0
],
[
0.5,
0.2726919949054718,
0
],
[
0.5,
0.7273079752922058,
0
],
[
0.7273079752922058,
0.5,
0
],
[
0.2726919949054718,
0.5,
0
],
[
0.20571500062942505,
0.20571500062942505,
0.8828399777412415
],
[
0.794284999370575,
0.794284999370575,
0.8828399777412415
],
[
0.794284999370575,
0.20571500062942505,
0.8828399777412415
],
[
0.20571500062942505,
0.794284999370575,
0.8828399777412415
],
[
0.794284999370575,
0.794284999370575,
0.11715999990701675
],
[
0.20571500062942505,
0.20571500062942505,
0.11715999990701675
],
[
0.20571500062942505,
0.794284999370575,
0.11715999990701675
],
[
0.794284999370575,
0.20571500062942505,
0.11715999990701675
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] |
{
"a": 7.420979976654053,
"b": 7.420979976654053,
"c": 6.0913190841674805,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
C3N
|
hard_negative
| false
| null | 0
| 3.192666
| 3.192666
| true
|
[
"metallic"
] | null |
mp-1017541
|
[
"Zr",
"Ir"
] |
[
40,
77
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.136106014251709,
"b": 3.136106014251709,
"c": 3.6630680561065674,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
ZrIr
|
hard_negative
| false
| null | 0
| 0.072788
| -0.936473
| true
|
[
"metallic"
] | null |
mp-10177
|
[
"Sb",
"La"
] |
[
57,
51
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.170495986938477,
"b": 4.170495986938477,
"c": 3.503706932067871,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
LaSb
|
hard_negative
| false
| null | 0
| 0.216412
| -1.313824
| true
|
[
"metallic"
] | null |
mp-1018140
|
[
"Mg",
"Ni"
] |
[
12,
28
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.955857992172241,
"b": 2.955857992172241,
"c": 3.125123977661133,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
MgNi
|
hard_negative
| false
| null | 0
| 0.045671
| -0.136087
| true
|
[
"metallic"
] | null |
mp-1018715
|
[
"Hf",
"Pb"
] |
[
72,
72,
72,
72,
72,
82
] | 6
| 2
|
[
[
0.5,
0.5,
0.3344822824001312
],
[
0.5,
0.5,
0.6655177474021912
],
[
0,
0,
0.17598679661750793
],
[
0,
0,
0.8240131735801697
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.186636447906494,
"b": 3.186636447906494,
"c": 13.498489379882812,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Hf5Pb
|
hard_negative
| false
| null | 0
| 0.068183
| 0.020507
| true
|
[
"metallic"
] | null |
mp-1018810
|
[
"Na",
"Cl"
] |
[
11,
11,
11,
11,
17,
17
] | 6
| 2
|
[
[
0,
0,
0.2269030064344406
],
[
0,
0,
0.7730969786643982
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.35917800664901733
],
[
0.5,
0.5,
0.6408219933509827
]
] |
{
"a": 3.5560879707336426,
"b": 3.5560879707336426,
"c": 12.592574119567871,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Na2Cl
|
hard_negative
| false
| null | 0
| 0.144711
| -1.214223
| true
|
[
"halide",
"metallic"
] | null |
mp-1018890
|
[
"P",
"Pa"
] |
[
91,
15,
15
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.2609280049800873
],
[
0.5,
0.5,
0.7390720248222351
]
] |
{
"a": 3.6666600704193115,
"b": 3.6666600704193115,
"c": 4.754076957702637,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
PaP2
|
hard_negative
| false
| null | 0
| 0.290187
| -0.853925
| true
|
[
"metallic"
] | null |
mp-1019238
|
[
"N",
"Pd"
] |
[
46,
46,
46,
46,
7,
7
] | 6
| 2
|
[
[
0,
0,
0.5814059972763062
],
[
0,
0,
0.41859400272369385
],
[
0,
0,
0.25608301162719727
],
[
0,
0,
0.7439169883728027
],
[
0.5,
0.5,
0.96492600440979
],
[
0.5,
0.5,
0.03507399931550026
]
] |
{
"a": 2.6635470390319824,
"b": 2.6635470390319824,
"c": 15.839751243591309,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Pd2N
|
hard_negative
| false
| null | 0
| 0.437789
| 0.437789
| true
|
[
"metallic"
] | null |
mp-1022724
|
[
"C",
"Ca"
] |
[
20,
6,
6,
6,
6
] | 5
| 2
|
[
[
0,
0,
0.5
],
[
0.20230799913406372,
0.5,
0
],
[
0.5,
0.20230799913406372,
0
],
[
0.5,
0.7976920008659363,
0
],
[
0.7976920008659363,
0.5,
0
]
] |
{
"a": 3.547945976257324,
"b": 3.547945976257324,
"c": 3.958470106124878,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
CaC4
|
hard_negative
| false
| null | 0
| 0.326307
| 0.243489
| true
|
[
"metallic"
] | null |
mp-1039124
|
[
"Mg",
"Cd"
] |
[
12,
48
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.3142876625061035,
"b": 3.3142876625061035,
"c": 3.835538387298584,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
MgCd
|
hard_negative
| false
| null | 0
| 0.015672
| -0.078959
| true
|
[
"metallic"
] | null |
mp-1039141
|
[
"Mg",
"Al"
] |
[
12,
13
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.000126361846924,
"b": 3.000126361846924,
"c": 4.176459312438965,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
MgAl
|
hard_negative
| false
| null | 0
| 0.024543
| 0.014339
| true
|
[
"metallic"
] | null |
mp-1054
|
[
"Er",
"Tl"
] |
[
68,
81
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.7758519649505615,
"b": 3.7758519649505615,
"c": 3.6607141494750977,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
ErTl
|
hard_negative
| false
| null | 0
| 0
| -0.30307
| true
|
[
"metallic"
] | null |
mp-1056985
|
[
"Ti",
"Pd"
] |
[
22,
46
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.814708948135376,
"b": 2.814708948135376,
"c": 3.8657641410827637,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
TiPd
|
hard_negative
| false
| null | 0
| 0.02657
| -0.527454
| true
|
[
"metallic"
] | null |
mp-1057320
|
[
"Ni",
"Hg"
] |
[
28,
80
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.1016969680786133,
"b": 3.1016969680786133,
"c": 3.2581539154052734,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
NiHg
|
hard_negative
| false
| null | 0
| 0.219228
| 0.219228
| true
|
[
"metallic"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.