material_id stringlengths 4 10 | structure stringlengths 81 16.5k | energy_above_hull float64 -0 9.71 | formation_energy_per_atom float64 -5.15 8.99 | is_stable bool 2
classes | band_gap float64 0 17.9 | is_metal bool 2
classes | efermi float64 -14.02 19.4 ⌀ | bulk_modulus stringlengths 5 85 ⌀ | shear_modulus stringlengths 4 75 ⌀ | homogeneous_poisson float64 -179.36 82.9 ⌀ | description stringlengths 152 69.2k | formula_pretty stringlengths 1 25 | thermal_expansion_300k float64 -0.06 0.02 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-3 | P1
5.10769272 5.10769249 10.25323166
104.423 104.423 90
Cs 1 0.12500000 0.37500000 0.75000000
Cs 1 0.87500000 0.62500000 0.25000000 | 0.074485 | 0.074485 | false | 0 | true | 0.476157 | {"reuss": 1.712, "voigt": 1.722999999999999, "vrh": 1.717} | {"reuss": 2.268, "voigt": 0.9510000000000001, "vrh": 1.609} | 0.143 | Cs crystallizes in the tetragonal I4₁/amd space group. Cs is bonded to eight equivalent Cs atoms to form a mixture of distorted corner and edge-sharing CsCs₈ hexagonal bipyramids. There are four shorter (5.11 Å) and four longer (5.44 Å) Cs-Cs bond lengths. | Cs | null |
mp-4 | P1
3.59481837 3.59482031 3.59481981
109.471 109.471 109.471
Nd 1 -0.00000000 0.00000000 0.00000000 | 0.115388 | 0.115388 | false | 0 | true | 3.434081 | {"reuss": 30.908, "voigt": 30.908, "vrh": 30.908} | {"reuss": 26.687, "voigt": -3.726, "vrh": 11.48} | 0.335 | Nd is Tungsten structured and crystallizes in the cubic Im̅3m space group. Nd is bonded in a distorted body-centered cubic geometry to eight equivalent Nd atoms. All Nd-Nd bond lengths are 3.59 Å. | Nd | null |
mp-1 | P1
5.41866063 5.41866088 5.41866011
109.471 109.471 109.471
Cs 1 -0.00000000 -0.00000000 -0.00000000 | 0.019341 | 0.019341 | false | 0 | true | 0.737911 | {"reuss": 1.974, "voigt": 1.974, "vrh": 1.974} | {"reuss": 0.313, "voigt": 0.894, "vrh": 0.604} | 0.361 | Cs is Tungsten structured and crystallizes in the cubic Im̅3m space group. Cs is bonded in a body-centered cubic geometry to eight equivalent Cs atoms. All Cs-Cs bond lengths are 5.42 Å. | Cs | 0 |
mp-2 | P1
2.76995006 2.76995133 2.76995044
60 60 60
Pd 1 0.00000000 0.00000000 0.00000000 | 0 | 0 | true | 0 | true | 4.479596 | 160.31744384765625 | 52.90960693359375 | 0.368 | Pd is Copper structured and crystallizes in the cubic Fm̅3m space group. Pd is bonded to twelve equivalent Pd atoms to form a mixture of corner, edge, and face-sharing PdPd₁₂ cuboctahedra. All Pd-Pd bond lengths are 2.77 Å. | Pd | 0.000037 |
mp-7 | P1
6.43992909 6.43992998 6.43993009
114.752 114.752 114.752
S 1 0.24492283 0.14077002 0.90933939
S 1 0.90933939 0.24492283 0.14077002
S 1 0.14077002 0.90933939 0.24492283
S 1 0.75507717 0.85922998 0.09066061
S 1 0.09066061 0.75507717 0.85922998
S 1 0.85922998 0.09066061 0.75507717 | 0.051236 | 0.051236 | false | 2.1651 | false | 0.588461 | 43.049591064453125 | 19.577648162841797 | 0.259 | S is alpha Selenium-like structured and crystallizes in the trigonal R̅3 space group. The structure is zero-dimensional and consists of three S clusters. S is bonded in a water-like geometry to two equivalent S atoms. Both S-S bond lengths are 2.06 Å. | S | -0.000001 |
mp-8 | P1
2.76533582 2.76533694 4.47357663
90 90 120
Re 1 0.33333300 0.66666700 0.25000000
Re 1 0.66666700 0.33333300 0.75000000 | 0.003587 | 0.003587 | false | 0 | true | 7.099294 | 362.3444519042969 | 92.4759292602539 | 0.3 | Re is Magnesium structured and crystallizes in the hexagonal P6₃/mmc space group. Re is bonded to twelve equivalent Re atoms to form a mixture of corner, edge, and face-sharing ReRe₁₂ cuboctahedra. There are six shorter (2.75 Å) and six longer (2.77 Å) Re-Re bond lengths. | Re | 0.000023 |
mp-9 | P1
3.60906100 3.60906093 3.60906043
60 60 60
Y 1 -0.00000000 0.00000000 0.00000000 | 0.097818 | 0.097818 | false | 0 | true | 3.260884 | 42.24817657470703 | 22.0946044921875 | 0.255 | Y is Copper structured and crystallizes in the cubic Fm̅3m space group. Y is bonded to twelve equivalent Y atoms to form a mixture of corner, edge, and face-sharing YY₁₂ cuboctahedra. All Y-Y bond lengths are 3.61 Å. | Y | 0.000028 |
mp-10 | P1
3.82358303 3.82358352 3.82358367
60 60 60
As 1 0.25000000 0.25000000 0.25000000
As 1 0.75000000 0.75000000 0.75000000 | 0.112397 | 0.112397 | false | 0 | true | 5.532509 | {"reuss": 79.731, "voigt": 79.731, "vrh": 79.731} | {"reuss": 25.932, "voigt": 38.829, "vrh": 32.38} | 0.321 | As is alpha Po structured and crystallizes in the cubic Pm̅3m space group. As is bonded to six equivalent As atoms to form a mixture of corner and edge-sharing AsAs₆ octahedra. The corner-sharing octahedra are not tilted. All As-As bond lengths are 2.70 Å. | As | null |
mp-1094120 | P1
5.37434300 6.93801069 7.17991642
107.497 108.62 102.625
Nb 1 0.06949000 0.14039300 0.50331600
Nb 1 0.50966700 0.21257300 0.34060600
Nb 1 0.07271900 0.73144100 0.13375600
Nb 1 0.04611200 0.40581600 0.26233800
Nb 1 0.02419300 0.98391800 0.88225500
Nb 1 0.59636800 0.92596700 0.05004100
Nb 1 0.68387200 0.72041400 0.3936... | 0.189748 | 0.189748 | false | 0 | true | 4.794354 | null | null | null | Nb is beta Plutonium-like structured and crystallizes in the triclinic P1 space group. There are twelve inequivalent Nb sites. In the first Nb site, Nb is bonded in a 13-coordinate geometry to thirteen Nb atoms. There are a spread of Nb-Nb bond distances ranging from 2.66-3.45 Å. In the second Nb site, Nb is bonded in ... | Nb | null |
mp-1120447 | P1
5.38632364 4.99306507 6.88934799
69.4333 109.947 96.5935
Si 1 0.97728030 0.23597232 0.11732634
Si 1 0.79847627 0.55648959 0.73945655
Si 1 0.42168071 0.24498104 0.30961421
Si 1 0.78991518 0.92624781 0.89679295
Si 1 0.76915083 0.55025868 0.24134155
Si 1 0.44468611 0.24907867 0.65381084
Si 1 0.77958068 0.94964987 0.394... | 0.37251 | 0.37251 | false | 0 | true | 5.218087 | {"reuss": 67.285, "voigt": 68.415, "vrh": 67.85} | {"reuss": 22.182, "voigt": 33.907, "vrh": 28.045} | 0.318 | Si crystallizes in the triclinic P1 space group. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Si-Si bond distances ranging from 2.31-2.54 Å. In the second Si site, Si is bonded to five Si atoms to form distorted SiSi₅ trigon... | Si | null |
mp-1179802 | P1
8.97862400 9.41957321 9.98511146
102.415 114.108 92.5374
Rb 1 0.38871500 0.79463000 0.23405700
Rb 1 0.97485000 0.82084300 0.78230100
Rb 1 0.89454900 0.59973900 0.26930500
Rb 1 0.78049500 0.29940100 0.75059500
Rb 1 0.27344600 0.28851100 0.73344000
Rb 1 0.45347200 0.78227000 0.72623800
Rb 1 0.84912800 0.08873100 0.229... | 0.053649 | 0.053649 | false | 0 | true | -0.082821 | 0.729478657245636 | 0.466987282037735 | null | Rb crystallizes in the triclinic P1 space group. There are eight inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Rb atoms. There are a spread of Rb-Rb bond distances ranging from 4.59-4.90 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six Rb atoms. Th... | Rb | 0 |
mp-1180008 | P1
4.93060300 5.12218231 7.89917704
90.6274 91.0687 90.1204
O 1 0.42206500 0.72954100 0.49886000
O 1 0.58999800 0.28114100 0.99569400
O 1 0.22671500 0.08587700 0.24392300
O 1 0.77136400 0.91181500 0.75148300
O 1 0.27532200 0.58443900 0.00375600
O 1 0.71712500 0.40813400 0.50042500
O 1 0.08351500 0.21928900 0.74713100
O... | 0.419854 | 0.419854 | false | 1.2773 | false | -3.121461 | null | null | null | O₂ is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four O₂ clusters. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O-O bond length is 1.28 Å. In the second O site, O is bonde... | O2 | null |
mp-1180064 | P1
5.16029600 5.24024477 5.89021299
90.2352 90.4968 90.2571
O 1 0.86628100 0.49961800 0.98855000
O 1 0.09488200 0.42641800 0.98089700
O 1 0.37463400 0.98808900 0.51123700
O 1 0.60160700 0.06723900 0.52359600
O 1 0.50098200 0.87089500 0.01488100
O 1 0.42724000 0.09618200 0.01878800
O 1 0.92578700 0.41437400 0.48283400
O... | 0.387014 | 0.387014 | false | 0.0423 | false | -1.547842 | null | null | null | O₂ is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two O₂ clusters. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O-O bond length is 1.24 Å. In the second O site, O is bonde... | O2 | null |
mp-1244913 | P1
10.68130827 10.74770351 10.42721568
95.116 86.7744 89.8916
C 1 0.70219600 0.58917100 0.07179900
C 1 0.76746000 0.91667100 0.89816200
C 1 0.52083500 0.60769100 0.76929500
C 1 0.01967200 0.66002200 0.22191700
C 1 0.02039900 0.51671400 0.54386400
C 1 0.11352500 0.53317100 0.44813300
C 1 0.78204300 0.42732500 0.36117000... | 0.994253 | 0.994253 | false | 0.106 | false | 2.131824 | null | null | null | C crystallizes in the triclinic P1 space group. There are one hundred inequivalent C sites. In the first C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. There are a spread of C-C bond distances ranging from 1.40-1.51 Å. In the second C site, C is bonded in a trigonal planar geometry to three C... | C | null |
mp-1244924 | P1
12.49990441 11.45705503 12.33946894
93.0033 87.9129 88.3271
Ti 1 0.99081943 0.96553572 0.72859043
Ti 1 0.58788243 0.92005664 0.18634622
Ti 1 0.40817869 0.61565645 0.31591571
Ti 1 0.26624178 0.50417370 0.42342374
Ti 1 0.52628855 0.21800845 0.64103139
Ti 1 0.60376805 0.70835337 0.31882142
Ti 1 0.28635457 0.77274941 0.... | 0.183287 | 0.183287 | false | 0 | true | 5.552079 | null | null | null | Ti is beta Plutonium-like structured and crystallizes in the triclinic P1 space group. There are one hundred inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to nine Ti atoms. There are a spread of Ti-Ti bond distances ranging from 2.69-3.23 Å. In the second Ti site, Ti is bonded in ... | Ti | null |
mp-1244933 | P1
12.53983493 12.33642402 12.53708731
77.1586 101.537 106.472
Si 1 0.08752743 0.21920418 0.41840535
Si 1 0.12374435 0.76088472 0.34543906
Si 1 0.69802860 0.27198740 0.37719247
Si 1 0.69986870 0.01795748 0.31896847
Si 1 0.05178415 0.03241105 0.57617957
Si 1 0.27033138 0.50255163 0.34158663
Si 1 0.86658270 0.91392376 0.... | 0.349291 | 0.349291 | false | 0 | true | 7.144703 | null | null | null | Si is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. There are one hundred inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Si-Si bond distances ranging from 2.39-2.68 Å. In the second Si site, Si is ... | Si | null |
mp-1244953 | P1
12.12531129 12.27628938 12.13442360
99.8869 94.4927 84.9434
Al 1 0.98655635 0.86143319 0.44309900
Al 1 0.41582200 0.06027310 0.38174811
Al 1 0.52175723 0.56726801 0.58961929
Al 1 0.48230284 0.85046373 0.86355175
Al 1 0.85273918 0.26235767 0.89303162
Al 1 0.64768281 0.88831870 0.03483785
Al 1 0.04358234 0.40645438 0.... | 0.095724 | 0.095724 | false | 0 | true | 7.151615 | null | null | null | Al crystallizes in the triclinic P1 space group. There are one hundred inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to nine Al atoms. There are a spread of Al-Al bond distances ranging from 2.74-3.07 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to nine Al ato... | Al | null |
mp-1244964 | P1
10.24840470 10.90326092 10.12338545
85.1459 89.9463 91.1106
C 1 0.88069500 0.10694300 0.22603600
C 1 0.72172400 0.05499200 0.91085600
C 1 0.86916300 0.79983900 0.01025900
C 1 0.92378300 0.82226200 0.12770300
C 1 0.33607400 0.46227600 0.46397600
C 1 0.90216400 0.75481400 0.61664800
C 1 0.73713800 0.59387100 0.6466070... | 0.934597 | 0.934597 | false | 0.0724 | false | 2.510756 | null | null | null | C crystallizes in the triclinic P1 space group. There are one hundred inequivalent C sites. In the first C site, C is bonded in a 3-coordinate geometry to three C atoms. There are two shorter (1.38 Å) and one longer (1.45 Å) C-C bond length. In the second C site, C is bonded in a linear geometry to two C atoms. There i... | C | null |
mp-1244971 | P1
11.69287432 13.41867354 12.67417055
97.6446 80.6012 82.5571
Si 1 0.89617373 0.56727924 0.24038935
Si 1 0.04272748 0.51778955 0.59892362
Si 1 0.37047316 0.87516718 0.56377512
Si 1 0.62212624 0.45266546 0.21570281
Si 1 0.41547191 0.84404743 0.12301209
Si 1 0.39135441 0.18655944 0.72942823
Si 1 0.86109830 0.65875793 0.... | 0.316752 | 0.316752 | false | 0.0031 | false | 6.439998 | null | null | null | Si crystallizes in the triclinic P1 space group. There are one hundred inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi₄ tetrahedra. There are a spread of Si-Si bond distances ranging from 2.30-2.35 Å. In the second Si site, Si is bonded in a 5-coordinate geometry t... | Si | null |
mp-1244987 | P1
11.71499034 11.82686821 11.71820401
94.837 93.073 86.617
Zn 1 0.94828505 0.64691382 0.59430312
Zn 1 0.29127390 0.10875728 0.10026425
Zn 1 0.96441145 0.21773521 0.40793514
Zn 1 0.26946624 0.62516613 0.24073374
Zn 1 0.22515427 0.12973642 0.45322361
Zn 1 0.43361617 0.87898816 0.64580411
Zn 1 0.62423240 0.90121675 0.137... | 0.058375 | 0.058375 | false | 0 | true | 2.60106 | null | null | null | Zn crystallizes in the triclinic P1 space group. There are one hundred inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to nine Zn atoms. There are a spread of Zn-Zn bond distances ranging from 2.55-3.00 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to eleven Zn ... | Zn | null |
mp-1244990 | P1
12.67697625 12.18200854 12.22570930
80.7599 104.326 78.832
Si 1 0.27798844 0.06499344 0.18427782
Si 1 0.18099966 0.64511156 0.43049691
Si 1 0.37995240 0.19412205 0.10897196
Si 1 0.65500346 0.31855935 0.34607659
Si 1 0.80979808 0.54173349 0.02290520
Si 1 0.15276783 0.70156617 0.61483955
Si 1 0.54284012 0.00693368 0.7... | 0.366274 | 0.366274 | false | 0 | true | 7.488029 | null | null | null | Si crystallizes in the triclinic P1 space group. There are one hundred inequivalent Si sites. In the first Si site, Si is bonded to six Si atoms to form distorted SiSi₆ octahedra that share a cornercorner with one SiSi₆ octahedra, corners with four SiSi₄ tetrahedra, a cornercorner with one SiSi₅ trigonal bipyramid, ... | Si | null |
mp-1245006 | P1
12.21754221 11.62667855 12.31047085
89.3206 93.2875 87.7672
Ti 1 0.17644600 0.10919617 0.73590066
Ti 1 0.68578121 0.73008822 0.97250852
Ti 1 0.29546176 0.64398096 0.20188634
Ti 1 0.49488966 0.46744437 0.24030835
Ti 1 0.45419227 0.17400402 0.71458869
Ti 1 0.51801901 0.69749245 0.18398006
Ti 1 0.39881713 0.43336530 0.... | 0.141384 | 0.141384 | false | 0 | true | 5.642979 | null | null | null | Ti is beta Plutonium-like structured and crystallizes in the triclinic P1 space group. There are one hundred inequivalent Ti sites. In the first Ti site, Ti is bonded in a 9-coordinate geometry to ten Ti atoms. There are a spread of Ti-Ti bond distances ranging from 2.47-3.20 Å. In the second Ti site, Ti is bonded in a... | Ti | null |
mp-1245041 | P1
12.89176596 12.81884769 12.93019737
106.273 71.4188 103.76
Si 1 0.88367216 0.34077908 0.16884092
Si 1 0.05893169 0.68277319 0.61002357
Si 1 0.12024604 0.46128018 0.72673095
Si 1 0.85218179 0.45060208 0.35060514
Si 1 0.90392497 0.93803044 0.99114893
Si 1 0.48576999 0.94073777 0.24200919
Si 1 0.36613887 0.67417087 0.8... | 0.310314 | 0.310314 | false | 0.0276 | false | 6.426727 | null | null | null | Si crystallizes in the triclinic P1 space group. There are one hundred inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form SiSi₄ tetrahedra that share corners with four SiSi₄ tetrahedra, a cornercorner with one SiSi₅ trigonal bipyramid, corners with two SiSi₄ trigonal pyramids, and an e... | Si | null |
mp-1245067 | P1
11.98330792 12.33519817 12.27492286
92.567 82.7287 85.6711
Al 1 0.00967384 0.73744592 0.30432668
Al 1 0.35792827 0.03269385 0.35822150
Al 1 0.64835955 0.40883578 0.62877638
Al 1 0.49740670 0.69000104 0.92141516
Al 1 0.81284625 0.30918537 0.00047624
Al 1 0.78640022 0.85863260 0.93919516
Al 1 0.98808510 0.31467739 0.3... | 0.114309 | 0.114309 | false | 0 | true | 7.036955 | null | null | null | Al crystallizes in the triclinic P1 space group. There are one hundred inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Al-Al bond distances ranging from 2.75-2.93 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eleven Al... | Al | null |
mp-1245093 | P1
11.75322960 11.77519097 11.75334136
94.297 87.133 94.7439
Zn 1 0.91297883 0.67880817 0.57163803
Zn 1 0.30180527 0.13135976 0.12077695
Zn 1 0.98340332 0.30185474 0.33855445
Zn 1 0.26642330 0.51187345 0.20683342
Zn 1 0.09546118 0.16022850 0.43471292
Zn 1 0.38375333 0.85797823 0.64115451
Zn 1 0.58087150 0.94505982 0.17... | 0.055069 | 0.055069 | false | 0 | true | 2.611027 | null | null | null | Zn crystallizes in the triclinic P1 space group. There are one hundred inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to nine Zn atoms. There are a spread of Zn-Zn bond distances ranging from 2.60-2.92 Å. In the second Zn site, Zn is bonded in a 8-coordinate geometry to eight Zn at... | Zn | null |
mp-1245108 | P1
10.40633058 10.70864261 10.45599052
87.984 91.1911 89.5125
Fe 1 0.56778100 0.46128600 0.60395000
Fe 1 0.82153600 0.24746700 0.37245200
Fe 1 0.85259800 0.82222700 0.73812000
Fe 1 0.16926800 0.65513600 0.96052100
Fe 1 0.78493000 0.19260400 0.58304200
Fe 1 0.70178000 0.76745200 0.12192100
Fe 1 0.38933600 0.44786300 0.7... | 0.279455 | 0.279455 | false | 0 | true | 5.205257 | null | null | null | Fe is beta Plutonium-like structured and crystallizes in the triclinic P1 space group. There are one hundred inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Fe-Fe bond distances ranging from 2.28-3.05 Å. In the second Fe site, Fe is bonded ... | Fe | null |
mp-1245129 | P1
12.16816738 12.37806644 11.78519930
93.6785 96.538 93.0489
Al 1 0.03189352 0.80689538 0.22895801
Al 1 0.30225700 0.21258053 0.28392011
Al 1 0.82809493 0.43283735 0.56181164
Al 1 0.59751700 0.71772768 0.75355939
Al 1 0.90916263 0.18033519 0.82626685
Al 1 0.74309680 0.47581964 0.99531641
Al 1 0.91895438 0.43412478 0.1... | 0.09475 | 0.09475 | false | 0 | true | 7.238255 | null | null | null | Al crystallizes in the triclinic P1 space group. There are one hundred inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Al-Al bond distances ranging from 2.74-2.94 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to ten Al atom... | Al | null |
mp-1245152 | P1
12.27731983 12.11408711 11.90356656
96.2078 92.3621 92.4236
Al 1 0.10079012 0.75759926 0.28311821
Al 1 0.36568162 0.11848681 0.31385445
Al 1 0.60560777 0.53297281 0.61730994
Al 1 0.51728632 0.93847309 0.90344109
Al 1 0.79708022 0.23683367 0.98450289
Al 1 0.74312589 0.85124474 0.03054997
Al 1 0.94401298 0.30074837 0.... | 0.102082 | 0.102082 | false | 0 | true | 7.222959 | null | null | null | Al crystallizes in the triclinic P1 space group. There are one hundred inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Al-Al bond distances ranging from 2.67-3.11 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eleven Al ... | Al | null |
mp-1245164 | P1
12.41144429 11.97372803 12.07919302
97.3504 99.0948 83.9384
Ti 1 0.73294481 0.87839094 0.78279730
Ti 1 0.76699882 0.96686670 0.32104496
Ti 1 0.50969064 0.71726993 0.32212538
Ti 1 0.15503665 0.23951416 0.35396523
Ti 1 0.42602647 0.45382721 0.63759051
Ti 1 0.68522214 0.69860899 0.20103260
Ti 1 0.91101002 0.61233791 0.... | 0.138332 | 0.138332 | false | 0.0063 | false | 5.622848 | null | null | null | Ti is beta Plutonium-like structured and crystallizes in the triclinic P1 space group. There are one hundred inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to ten Ti atoms. There are a spread of Ti-Ti bond distances ranging from 2.60-3.27 Å. In the second Ti site, Ti is bonded in ... | Ti | null |
mp-1245170 | P1
11.90456123 12.43710609 11.91040035
86.3642 90.8189 88.0653
Ti 1 0.08660800 0.12624087 0.66065761
Ti 1 0.69433209 0.81697969 0.05486081
Ti 1 0.34588238 0.64060621 0.15447162
Ti 1 0.38801102 0.47671079 0.32492635
Ti 1 0.50955205 0.15511145 0.57521842
Ti 1 0.55845198 0.71013086 0.21787023
Ti 1 0.45555509 0.55841722 0.... | 0.169614 | 0.169614 | false | 0 | true | 5.58318 | null | null | null | Ti is beta Plutonium-like structured and crystallizes in the triclinic P1 space group. There are one hundred inequivalent Ti sites. In the first Ti site, Ti is bonded in a 11-coordinate geometry to eleven Ti atoms. There are a spread of Ti-Ti bond distances ranging from 2.50-3.33 Å. In the second Ti site, Ti is bonded ... | Ti | null |
mp-1245184 | P1
11.81147420 11.79186885 11.57929769
91.154 86.7818 95.6751
Zn 1 0.05188577 0.58129561 0.49222684
Zn 1 0.30036210 0.15034624 0.16767983
Zn 1 0.91846287 0.15824699 0.36256864
Zn 1 0.29995586 0.74417022 0.25513061
Zn 1 0.23981036 0.21208898 0.57815626
Zn 1 0.43937297 0.88767142 0.66838169
Zn 1 0.71948910 0.94214023 0.1... | 0.048852 | 0.048852 | false | 0 | true | 2.682944 | null | null | null | Zn crystallizes in the triclinic P1 space group. There are one hundred inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Zn-Zn bond distances ranging from 2.54-2.81 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to nine Zn ato... | Zn | null |
mp-1245190 | P1
10.20551591 10.41973578 10.53784370
91.3644 93.4819 89.6153
C 1 0.02002400 0.72901100 0.74481900
C 1 0.95553600 0.66796900 0.64579500
C 1 0.37661600 0.46369600 0.72629300
C 1 0.74940900 0.28983700 0.86757000
C 1 0.88980200 0.70026400 0.95675500
C 1 0.26114900 0.97901500 0.62647700
C 1 0.79809100 0.35051800 0.4315710... | 1.014946 | 1.014946 | false | 0 | true | 2.505525 | null | null | null | C crystallizes in the triclinic P1 space group. There are one hundred inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C-C bond distances ranging from 1.35-1.53 Å. In the second C site, C is bonded in a linear geometry to two C atoms. The C-C b... | C | null |
mp-1245242 | P1
12.40890494 12.68144231 12.61042510
100.577 97.77 81.0351
Si 1 0.10741590 0.92897358 0.48987046
Si 1 0.07250490 0.43040674 0.54768075
Si 1 0.34115849 0.40541743 0.69702304
Si 1 0.66273768 0.34127785 0.73078018
Si 1 0.22649202 0.00449643 0.39755873
Si 1 0.42064090 0.06228509 0.20620509
Si 1 0.89491607 0.63544797 0.78... | 0.31691 | 0.31691 | false | 0 | true | 6.515264 | null | null | null | Si crystallizes in the triclinic P1 space group. There are one hundred inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form distorted corner-sharing SiSi₄ tetrahedra. There are a spread of Si-Si bond distances ranging from 2.37-2.49 Å. In the second Si site, Si is bonded to four Si atoms t... | Si | null |
mp-1245266 | P1
11.86516223 11.74738353 11.71559576
86.9163 90.0245 84.6025
Zn 1 0.81284892 0.71013313 0.56950355
Zn 1 0.31344562 0.18089293 0.11824312
Zn 1 0.99582068 0.32619389 0.40326979
Zn 1 0.27971561 0.53823471 0.19281273
Zn 1 0.11803436 0.16641677 0.63517646
Zn 1 0.40735032 0.89118697 0.61337431
Zn 1 0.61221355 0.92513017 0.... | 0.052316 | 0.052316 | false | 0 | true | 2.545997 | null | null | null | Zn crystallizes in the triclinic P1 space group. There are one hundred inequivalent Zn sites. In the first Zn site, Zn is bonded in a 7-coordinate geometry to seven Zn atoms. There are a spread of Zn-Zn bond distances ranging from 2.60-2.78 Å. In the second Zn site, Zn is bonded in a 8-coordinate geometry to eight Zn a... | Zn | null |
mp-1245307 | P1
12.16625753 12.17820768 11.98844119
92.5564 84.7764 89.094
Al 1 0.18825670 0.89271372 0.24933695
Al 1 0.24521167 0.09910725 0.17353776
Al 1 0.86023991 0.45864591 0.50782556
Al 1 0.70484003 0.77707271 0.81243186
Al 1 0.04033797 0.30076913 0.76616615
Al 1 0.79777429 0.49067420 0.04427637
Al 1 0.99066008 0.47192157 0.1... | 0.10755 | 0.10755 | false | 0 | true | 7.169769 | null | null | null | Al crystallizes in the triclinic P1 space group. There are one hundred inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Al-Al bond distances ranging from 2.67-2.96 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eleven Al ... | Al | null |
mp-1245320 | P1
11.84243552 12.36697055 11.97945926
90.7487 89.1236 89.4109
Ti 1 0.96869238 0.91855746 0.83426389
Ti 1 0.63753599 0.86279900 0.23609652
Ti 1 0.41707432 0.56198895 0.42932303
Ti 1 0.12508420 0.29118050 0.38842529
Ti 1 0.54510140 0.36872097 0.51505597
Ti 1 0.47596655 0.71448818 0.25404050
Ti 1 0.13026606 0.75343472 0.... | 0.155102 | 0.155102 | false | 0 | true | 5.58118 | null | null | null | Ti is beta Plutonium-like structured and crystallizes in the triclinic P1 space group. There are one hundred inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to ten Ti atoms. There are a spread of Ti-Ti bond distances ranging from 2.67-3.11 Å. In the second Ti site, Ti is bonded in ... | Ti | null |
mp-1403870 | P1
3.97462300 5.45513699 9.01450197
106.173 89.297 111.239
Si 1 0.09474000 0.82765500 0.91766700
Si 1 0.00072400 0.21100200 0.94028900
Si 1 0.56659500 0.00363400 0.75928200
Si 1 0.12570700 0.36170500 0.37154100
Si 1 0.84100800 0.06950100 0.19835500
Si 1 0.28671500 0.84225300 0.31767000
Si 1 0.56787400 0.13266900 0.4886... | 1.250752 | 1.250752 | false | 0 | true | 5.19024 | null | null | null | Si crystallizes in the triclinic P1 space group. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Si-Si bond distances ranging from 2.21-2.86 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four Si atoms. Th... | Si | null |
mp-632401 | P1
9.81572544 2.92433050 5.75907366
103.83 139.802 64.1826
B 1 0.59962294 0.05366494 0.21435239
B 1 0.01161970 0.85576507 0.08831486
B 1 0.98315196 0.30403169 0.89981988
B 1 0.38897697 0.13269411 0.75105792
B 1 0.19025876 0.52566363 0.05731316
B 1 0.75281142 0.41288624 0.40668365
B 1 0.74003257 0.98773042 0.63793898
B ... | 0.291536 | 0.291536 | false | 0 | true | 6.005475 | null | null | null | B crystallizes in the triclinic P1 space group. There are twelve inequivalent B sites. In the first B site, B is bonded in a 4-coordinate geometry to four B atoms. There are a spread of B-B bond distances ranging from 1.66-1.73 Å. In the second B site, B is bonded in a 5-coordinate geometry to five B atoms. There are a... | B | null |
mp-640416 | P1
9.36948400 9.44720856 10.43615770
112.919 113.919 92.047
Rb 1 0.21281100 0.61570700 0.77123800
Rb 1 0.17562400 0.01789200 0.21073500
Rb 1 0.39223700 0.10056600 0.72256000
Rb 1 0.70006500 0.22449700 0.25080200
Rb 1 0.71757000 0.73096200 0.27413400
Rb 1 0.21247200 0.54725500 0.27928400
Rb 1 0.91315300 0.15382000 0.767... | 0.056728 | 0.056728 | false | 0 | true | -0.135969 | -0.4692334532737732 | -0.04579814895987511 | null | Rb is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight Rb atoms. There are a spread of Rb-Rb bond distances ranging from 4.66-5.11 Å. In the second Rb site, Rb is bonde... | Rb | 0.000164 |
mp-644693 | P1
5.45513625 3.97462346 9.14468512
78.2284 108.782 111.239
Si 1 0.82765500 0.09474000 0.08233300
Si 1 0.21100200 0.00072400 0.05971100
Si 1 0.00363400 0.56659500 0.24071800
Si 1 0.36170500 0.12570700 0.62845900
Si 1 0.06950100 0.84100800 0.80164500
Si 1 0.84225300 0.28671500 0.68233000
Si 1 0.13266900 0.56787400 0.511... | 0.415119 | 0.415119 | false | 0 | true | 5.231188 | {"reuss": 39.828, "voigt": 58.34, "vrh": 49.084} | {"reuss": 9.631, "voigt": 30.938, "vrh": 20.284} | 0.318 | Si crystallizes in the triclinic P1 space group. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Si-Si bond distances ranging from 2.33-2.60 Å. In the second Si site, Si is bonded in a distorted rectangular see-saw-like geometr... | Si | null |
mp-656615 | P1
8.11232200 8.33113865 12.01814372
108.372 107.909 94.3613
Rb 1 0.42854900 0.71240000 0.87037300
Rb 1 0.06055200 0.83296500 0.13131300
Rb 1 0.31025200 0.10584500 0.62178000
Rb 1 0.56066600 0.29952400 0.12574700
Rb 1 0.68786200 0.89359600 0.38290300
Rb 1 0.17947600 0.47227000 0.36947300
Rb 1 0.93451600 0.15994900 0.87... | 0.022943 | 0.022943 | false | 0 | true | 0.05378 | 2.757115364074707 | 0.5790292024612427 | null | Rb crystallizes in the triclinic P1 space group. There are eight inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Rb atoms. There are a spread of Rb-Rb bond distances ranging from 4.71-5.05 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven Rb atoms. ... | Rb | -0.000051 |
mp-676011 | P1
4.93489400 5.39174145 7.13719988
92.4121 109.811 114.308
Si 1 0.71280300 0.04764700 0.84091900
Si 1 0.58984200 0.10000700 0.25531000
Si 1 0.46193900 0.57963500 0.67382300
Si 1 0.17370500 0.26764900 0.14692800
Si 1 0.23373900 0.14102000 0.76030700
Si 1 0.07905900 0.55414500 0.35612200
Si 1 0.72910900 0.33465300 0.593... | 0.447035 | 0.447035 | false | 0 | true | 6.022059 | null | null | null | Si crystallizes in the triclinic P1 space group. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a distorted pentagonal planar geometry to five Si atoms. There are a spread of Si-Si bond distances ranging from 2.34-2.67 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to fo... | Si | null |
mp-988210 | P1
3.97462300 5.45513699 9.01450197
106.173 89.297 111.239
Si 1 0.09474000 0.90998800 0.91766700
Si 1 0.00072400 0.27071300 0.94028900
Si 1 0.56659500 0.24435100 0.75928200
Si 1 0.12570700 0.99016400 0.37154100
Si 1 0.84100800 0.87114700 0.19835500
Si 1 0.28671500 0.52458200 0.31767000
Si 1 0.56787400 0.64399100 0.4886... | 1.959623 | 1.959623 | false | 0 | true | 4.91928 | null | null | null | Si crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Si sheet oriented in the (0, 0, 1) direction. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Si-Si bond distances ranging fr... | Si | null |
mp-1056079 | P1
2.23821210 11.57025395 22.22374172
101.934 90 90
Cu 1 0.50000000 0.93440000 0.72190000 | 1.982934 | 1.982934 | false | 0 | true | -4.972776 | null | null | null | Cu crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of one Cu ribbon oriented in the (0, 1, 0) direction. Cu is bonded in a linear geometry to two equivalent Cu atoms. Both Cu-Cu bond lengths are 2.24 Å. | Cu | null |
mp-1056831 | P1
1.52036600 3.09566200 4.71438553
77.3599 90 90
O 1 0.50000000 0.00000000 0.50000000 | 1.311098 | 1.311098 | false | 0 | true | -2.767843 | null | null | null | O₂ crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of one O₂ ribbon oriented in the (0, 1, 0) direction. O is bonded in a linear geometry to two equivalent O atoms. Both O-O bond lengths are 1.52 Å. | O2 | null |
mp-1178801 | P1
9.23927561 2.59986725 14.81329355
90 99.9553 90
W 1 0.35598093 0.50000000 0.97664377
W 1 0.64401907 0.50000000 0.02335623
W 1 0.06678726 0.50000000 0.92829800
W 1 0.93321274 0.50000000 0.07170200
W 1 0.77558073 0.50000000 0.87731351
W 1 0.22441927 0.50000000 0.12268649
W 1 0.48688343 0.50000000 0.82827764
W 1 0.5131... | 1.198139 | 1.198139 | false | 0 | true | 5.907987 | null | null | null | W crystallizes in the monoclinic P2/m space group. There are ten inequivalent W sites. In the first W site, W is bonded to eight W atoms to form distorted WW₈ hexagonal bipyramids that share corners with six WW₈ hexagonal bipyramids, corners with two WW₇ hexagonal pyramids, edges with twenty-two WW₈ hexagonal bipyramid... | W | null |
mp-1182029 | P1
5.08914222 3.48641266 7.23108870
95.3253 110.603 74.7076
C 1 0.98030914 0.17698512 -0.00000000
C 1 0.48030914 0.17698512 -0.00000000
C 1 0.98030914 0.17698512 0.50000000
C 1 0.48030914 0.17698512 0.50000000
C 1 0.72969086 0.17801488 0.00000000
C 1 0.22969086 0.17801488 0.00000000
C 1 0.72969086 0.17801488 0.50000000... | 1.002409 | 1.002409 | false | 0 | true | 2.093501 | null | null | null | C crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of one C ribbon oriented in the (1, 0, 0) direction. C is bonded in a linear geometry to two equivalent C atoms. Both C-C bond lengths are 1.27 Å. | C | null |
mp-1191581 | P1
2.63344300 9.39890527 20.17537515
115.117 90 90
W 1 0.50000000 0.50000000 0.00000000
W 1 0.50000000 0.87610100 0.92097700
W 1 0.50000000 0.12389900 0.07902300
W 1 0.50000000 0.61170700 0.39178900
W 1 0.50000000 0.38829300 0.60821100
W 1 0.50000000 0.94116700 0.80312100
W 1 0.50000000 0.05883300 0.19687900
W 1 0.5000... | 1.181117 | 1.181117 | false | 0 | true | 6.035921 | null | null | null | W crystallizes in the monoclinic P2/m space group. There are thirteen inequivalent W sites. In the first W site, W is bonded to eight W atoms to form a mixture of distorted corner and edge-sharing WW₈ hexagonal bipyramids. There are a spread of W-W bond distances ranging from 2.63-3.01 Å. In the second W site, W is bon... | W | null |
mp-43 | P1
5.59138008 10.15644829 10.15644829
90 90 90
U 1 0.73234440 -0.00000000 0.00000000
U 1 0.23234440 0.50000000 0.50000000
U 1 0.27076594 0.11002787 0.11002787
U 1 0.77076594 0.38997213 0.61002787
U 1 0.77076594 0.61002787 0.38997213
U 1 0.27076594 0.88997213 0.88997213
U 1 0.94729882 0.32268157 0.32268157
U 1 0.4472988... | 0.089671 | 0.089671 | false | 0 | true | 14.573554 | null | null | null | U is beta Uranium structured and crystallizes in the tetragonal P4₂nm space group. There are ten inequivalent U sites. In the first U site, U is bonded to twelve U atoms to form distorted edge-sharing UU₁₂ cuboctahedra. There are a spread of U-U bond distances ranging from 2.81-3.40 Å. In the second U site, U is bonded... | U | null |
mp-1067758 | P1
4.57757100 4.61329400 6.81213918
77.1759 90 90
Bi 1 0.25000000 0.85568600 0.21482100
Bi 1 0.75000000 0.14431400 0.78517900
Bi 1 0.25000000 0.67716700 0.68210400
Bi 1 0.75000000 0.32283300 0.31789600 | 0.085859 | 0.085859 | false | 0 | true | 5.321244 | null | null | null | Bi is black P structured and crystallizes in the monoclinic P2₁/m space group. The structure is two-dimensional and consists of one Bi sheet oriented in the (0, 0, 1) direction. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five equivalent Bi atoms. There is one s... | Bi | null |
mp-1179605 | P1
4.34751800 3.12240200 4.40602386
89.4939 90 90
Sb 1 0.75000000 0.01138900 0.75883400
Sb 1 0.25000000 0.98861100 0.24116600 | 0.050482 | 0.050482 | false | 0 | true | 6.921335 | 56.86725616455078 | 31.62506103515625 | null | Sb is alpha Po structured and crystallizes in the monoclinic P2₁/m space group. Sb is bonded to six equivalent Sb atoms to form a mixture of corner and edge-sharing SbSb₆ octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are a spread of Sb-Sb bond distances ranging from 3.04-3.15 Å. | Sb | -0.000001 |
mp-1182070 | P1
4.61081000 4.73200600 6.50142945
89.1254 90 90
Bi 1 0.25000000 0.84025300 0.75939800
Bi 1 0.25000000 0.71600800 0.26210600
Bi 1 0.75000000 0.28399200 0.73789400
Bi 1 0.75000000 0.15974700 0.24060200 | 0.058095 | 0.058095 | false | 0 | true | 5.227485 | 51.25604248046875 | 18.414037704467773 | null | Bi is beta Polonium-like structured and crystallizes in the monoclinic P2₁/m space group. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent Bi atoms to form a mixture of corner and edge-sharing BiBi₆ octahedra. The corner-sharing octahedral tilt angles range from 8-21°. There are... | Bi | 0.000061 |
mp-2647017 | P1
10.66546849 10.49140964 2.46378800
90 90 120.095
C 1 0.87482600 0.68112700 0.25000000
C 1 0.76080000 0.87015600 0.25000000
C 1 0.62802500 0.87353200 0.25000000
C 1 0.20606300 0.55014800 0.25000000
C 1 0.13017200 0.25303800 0.25000000
C 1 0.18863900 0.15620700 0.25000000
C 1 0.44769900 0.14927900 0.25000000
C 1 0.602... | 0.177572 | 0.177572 | false | 0.2441 | false | 2.473054 | null | null | null | C is Graphite-like structured and crystallizes in the monoclinic P2₁/m space group. The structure is one-dimensional and consists of one C ribbon oriented in the (0, 1, 0) direction. There are ten inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. All C-C bond lengths... | C | null |
mp-567379 | P1
4.65863200 4.65615400 6.45674484
89.4733 90 90
Bi 1 0.25000000 0.17368300 0.23615300
Bi 1 0.25000000 0.30246700 0.73419700
Bi 1 0.75000000 0.69753300 0.26580300
Bi 1 0.75000000 0.82631700 0.76384700 | 0.062387 | 0.062387 | false | 0 | true | 5.313301 | 39.919700622558594 | 15.982202529907227 | null | Bi is beta Polonium-like structured and crystallizes in the monoclinic P2₁/m space group. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent Bi atoms to form a mixture of corner and edge-sharing BiBi₆ octahedra. The corner-sharing octahedral tilt angles range from 7-21°. There are... | Bi | 0.001412 |
mp-567409 | P1
4.42110000 4.52770000 6.49989968
78.2782 90 90
Sb 1 0.75000000 0.66007000 0.68367000
Sb 1 0.25000000 0.06336200 0.76275800
Sb 1 0.75000000 0.93663800 0.23724200
Sb 1 0.25000000 0.33993000 0.31633000 | 0.120895 | 0.120895 | false | 0 | true | 6.24379 | null | null | null | Sb crystallizes in the monoclinic P2₁/m space group. The structure is two-dimensional and consists of one Sb sheet oriented in the (0, 0, 1) direction. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Sb-Sb bond distanc... | Sb | null |
mp-613989 | P1
4.39355426 5.82373384 10.69020217
102.529 90 90
Pu 1 0.75000000 0.35273269 0.53833894
Pu 1 0.75000000 0.67116355 0.84175624
Pu 1 0.25000000 0.02337040 0.61866993
Pu 1 0.25000000 0.64726731 0.46166106
Pu 1 0.25000000 0.29327595 0.92917577
Pu 1 0.25000000 0.86641282 0.88944696
Pu 1 0.75000000 0.55225256 0.36150360
Pu ... | 0.008192 | 0.008192 | false | 0 | true | 16.885243 | null | null | null | Pu is alpha Pu structured and crystallizes in the monoclinic P2₁/m space group. There are eight inequivalent Pu sites. In the first Pu site, Pu is bonded in a 4-coordinate geometry to four Pu atoms. There is one shorter (2.42 Å) and three longer (2.45 Å) Pu-Pu bond lengths. In the second Pu site, Pu is bonded in a 5-co... | Pu | null |
mp-632286 | P1
4.34376400 3.16464100 4.40773884
88.3404 90 90
Sb 1 0.75000000 0.04335200 0.76353500
Sb 1 0.25000000 0.95664800 0.23646500 | 0.058885 | 0.058885 | false | 0 | true | 6.788211 | 56.543357849121094 | 31.434368133544922 | null | Sb is beta Polonium-like structured and crystallizes in the monoclinic P2₁/m space group. Sb is bonded to six equivalent Sb atoms to form a mixture of corner and edge-sharing SbSb₆ octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are a spread of Sb-Sb bond distances ranging from 3.02-3.20 Å. | Sb | 0.000016 |
mp-42 | P1
5.30817345 10.22206745 10.22206745
90 90 90
Ta 1 0.24247177 0.50000000 0.00000000
Ta 1 0.75752823 0.00000000 0.50000000
Ta 1 0.24325356 0.76096598 0.06766803
Ta 1 0.75674644 0.06766803 0.23903402
Ta 1 0.75674644 0.93233197 0.76096598
Ta 1 0.24325356 0.23903402 0.93233197
Ta 1 0.75674644 0.26096598 0.43233197
Ta 1 0.... | 0.000008 | 0.000008 | false | 0 | true | 5.262629 | {"reuss": 195.503, "voigt": 195.607, "vrh": 195.555} | {"reuss": 58.775, "voigt": 61.792, "vrh": 60.284} | 0.36 | Ta is beta Uranium structured and crystallizes in the tetragonal P̅42₁m space group. There are six inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ta atoms to form a mixture of corner, edge, and face-sharing TaTa₁₂ cuboctahedra. There are a spread of Ta-Ta bond distances ranging from 2.76-3.07 Å. In... | Ta | null |
mp-1096992 | P1
5.65825962 5.65825962 5.65825962
110.452 110.452 107.527
Hg 1 0.87500000 0.32926700 0.95426700
Hg 1 0.37500000 0.92073300 0.04573300
Hg 1 0.67073300 0.62500000 0.54573300
Hg 1 0.07926700 0.12500000 0.45426700 | 0.028226 | 0.028226 | false | 0 | true | 0.095445 | 4.001101016998291 | 1.6984152793884277 | null | Hg is alpha-like structured and crystallizes in the tetragonal I̅42d space group. Hg is bonded in a 6-coordinate geometry to six equivalent Hg atoms. There are four shorter (3.39 Å) and two longer (3.40 Å) Hg-Hg bond lengths. | Hg | -0 |
mp-1056027 | P1
4.32459833 10.07960559 10.07960559
90 90 90
K 1 0.00000000 0.00000000 0.00000000 | 0.49623 | 0.49623 | false | 0 | true | -2.563914 | null | null | null | K crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one K ribbon oriented in the (0, 0, 1) direction. K is bonded in a linear geometry to two equivalent K atoms. Both K-K bond lengths are 4.32 Å. | K | null |
mp-1056059 | P1
1.77559126 1.77559126 3.05305070
90 90 90
O 1 -0.00000000 0.00000000 0.00000000 | 1.557555 | 1.557555 | false | 0 | true | 1.271943 | null | null | null | O₂ crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one O₂ sheet oriented in the (0, 0, 1) direction. O is bonded in a square co-planar geometry to four equivalent O atoms. All O-O bond lengths are 1.78 Å. | O2 | null |
mp-1065697 | P1
2.35222600 2.35222600 1.54474300
90 90 90
O 1 0.00000000 0.00000000 0.00000000 | 1.579331 | 1.579331 | false | 0 | true | 2.236042 | null | null | null | O₂ crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one O₂ ribbon oriented in the (0, 0, 1) direction. O is bonded in a linear geometry to two equivalent O atoms. Both O-O bond lengths are 1.54 Å. | O2 | null |
mp-1096977 | P1
0.98049292 2.64963874 2.64963874
90 90 90
H 1 0.50000000 0.00000000 -0.00000000 | 0.400127 | 0.400127 | false | 0 | true | -1.490116 | null | null | null | H₂ crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one H₂ ribbon oriented in the (0, 0, 1) direction. H is bonded in a linear geometry to two equivalent H atoms. Both H-H bond lengths are 0.98 Å. | H2 | null |
mp-1179325 | P1
3.77301600 3.77301600 3.88134600
90 90 90
Sr 1 0.00000000 0.00000000 0.00000000 | 0.399721 | 0.399721 | false | 0 | true | 1.272156 | null | null | null | Sr is alpha Po structured and crystallizes in the tetragonal P4/mmm space group. Sr is bonded to six equivalent Sr atoms to form a mixture of corner and edge-sharing SrSr₆ octahedra. The corner-sharing octahedra are not tilted. There are four shorter (3.77 Å) and two longer (3.88 Å) Sr-Sr bond lengths. | Sr | null |
mp-1180991 | P1
6.17781366 6.17781366 11.25644358
90 90 89.9902
K 1 -0.00000000 -0.00000000 0.00000000
K 1 0.50000000 0.00000000 0.30797237
K 1 -0.00000000 0.50000000 0.30797237
K 1 0.00000000 0.50000000 0.69202763
K 1 0.50000000 0.00000000 0.69202763 | 0.118526 | 0.118526 | false | 0 | true | -0.307211 | null | null | null | K crystallizes in the tetragonal P4/mmm space group. There are two inequivalent K sites. In the first K site, K is bonded to eight equivalent K atoms to form distorted edge-sharing KK₈ hexagonal bipyramids. All K-K bond lengths are 4.64 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven K atoms. T... | K | null |
mp-1182332 | P1
11.54842568 4.61658797 7.83293330
107.139 137.491 66.4369
As 1 0.50000000 0.75000000 0.00000000
As 1 0.50000000 0.25000000 0.00000000 | 1.09045 | 1.09045 | false | 0 | true | -3.588249 | null | null | null | As crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one As ribbon oriented in the (0, 0, 1) direction. As is bonded in a linear geometry to two equivalent As atoms. Both As-As bond lengths are 2.31 Å. | As | null |
mp-1227541 | P1
3.62998835 3.62565600 22.21781536
90 90.9752 90
Ca 1 0.00000000 0.50000000 0.25000000 | 0.972911 | 0.972911 | false | 0 | true | -1.849655 | null | null | null | Ca crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Ca sheet oriented in the (0, 0, 1) direction. Ca is bonded in a square co-planar geometry to four equivalent Ca atoms. All Ca-Ca bond lengths are 3.63 Å. | Ca | null |
mp-1977763 | P1
3.60553900 3.99608000 4.00322000
90 90 90
Ba 1 0.50000000 0.50000000 0.50000000 | 0.359213 | 0.359213 | false | 0 | true | 1.809425 | null | null | null | Ba is alpha Po structured and crystallizes in the tetragonal P4/mmm space group. Ba is bonded to six equivalent Ba atoms to form a mixture of corner and edge-sharing BaBa₆ octahedra. The corner-sharing octahedra are not tilted. There are two shorter (3.61 Å) and four longer (4.00 Å) Ba-Ba bond lengths. | Ba | null |
mp-1009490 | P1
3.24659296 3.24659296 4.14639671
112.18 112.18 89.4587
O 1 0.07220448 0.07220448 0.17351552
O 1 0.92779552 0.92779552 0.82648448 | 0.001718 | 0.001718 | false | 1.426 | false | -3.213612 | 33.86197280883789 | 15.530323028564453 | 0.58 | O₂ is BCT5 structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two O₂ clusters. O is bonded in a single-bond geometry to one O atom. The O-O bond length is 1.22 Å. | O2 | -0.009289 |
mp-1059528 | P1
3.71196490 3.70916293 6.41341921
73.2303 73.1785 59.975
Pr 1 0.25803691 0.73360136 0.75032482
Pr 1 0.74196309 0.26639864 0.24967518 | 0.009701 | 0.009701 | false | 0 | true | 3.691126 | 32.932891845703125 | 15.06496524810791 | null | Pr is Copper structured and crystallizes in the monoclinic C2/m space group. Pr is bonded to twelve equivalent Pr atoms to form a mixture of corner, edge, and face-sharing PrPr₁₂ cuboctahedra. There are a spread of Pr-Pr bond distances ranging from 3.65-3.76 Å. | Pr | 0.000026 |
mp-1079297 | P1
3.84593083 6.33300792 7.17668911
96.524 105.542 90
Si 1 0.05552936 0.87396351 0.11105773
Si 1 0.94447064 0.12603649 0.88894227
Si 1 0.55899985 0.65339544 0.11799771
Si 1 0.44100015 0.34660456 0.88200229
Si 1 0.21274317 0.05730781 0.42548434
Si 1 0.78725683 0.94269219 0.57451566
Si 1 0.72710984 0.58557765 0.45421767
... | 0.082206 | 0.082206 | false | 0.2735 | false | 5.496999 | 87.11444854736328 | 54.34339904785156 | null | Si is Theoretical Carbon Structure-like structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi₄ tetrahedra. There are two shorter (2.34 Å) and two longer (2.38 Å) Si-Si bond lengths. In the sec... | Si | 0.00001 |
mp-1080826 | P1
2.51016119 4.12460461 4.73889034
96.7753 105.358 90
C 1 0.05727729 0.87963488 0.11455458
C 1 0.94272271 0.12036512 0.88544542
C 1 0.55819592 0.65376198 0.11639285
C 1 0.44180408 0.34623802 0.88360715
C 1 0.21431337 0.05936754 0.42862673
C 1 0.78568663 0.94063246 0.57137327
C 1 0.72873761 0.58539535 0.45747523
C 1 0.... | 0.300915 | 0.300915 | false | 3.4876 | false | 8.875722 | null | null | null | C is Theoretical Carbon Structure-like structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent C sites. In the first C site, C is bonded to four C atoms to form corner-sharing CC₄ tetrahedra. There are two shorter (1.53 Å) and two longer (1.56 Å) C-C bond lengths. In the second C sit... | C | null |
mp-1096915 | P1
5.11005811 5.28524519 5.28524519
69.67 73.2718 106.728
Cs 1 0.50000000 0.00000000 0.00000000 | 0.042208 | 0.042208 | false | 0 | true | 0.643544 | null | null | null | Cs is Tungsten structured and crystallizes in the monoclinic C2/m space group. Cs is bonded in a distorted body-centered cubic geometry to six equivalent Cs atoms. There are two shorter (5.11 Å) and four longer (5.29 Å) Cs-Cs bond lengths. | Cs | 0 |
mp-1104341 | P1
2.78114200 4.67200266 9.95310401
78.8613 85.6244 88.026
Nb 1 0.64749700 0.21778500 0.57124900
Nb 1 0.35250300 0.78221500 0.42875100
Nb 1 0.93923700 0.65043800 0.71360100
Nb 1 0.06076300 0.34956200 0.28639900
Nb 1 0.22320900 0.07763000 0.85666900
Nb 1 0.77679100 0.92237000 0.14333100
Nb 1 0.50000000 0.50000000 0.0000... | 0.023213 | 0.023213 | false | 0 | true | 4.837438 | 175.45330810546875 | 58.32610321044922 | null | Nb is Tungsten-like structured and crystallizes in the triclinic P̅1 space group. There are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted body-centered cubic geometry to eight Nb atoms. There are a spread of Nb-Nb bond distances ranging from 2.78-2.95 Å. In the second Nb site, Nb is bond... | Nb | 0.000025 |
mp-1179990 | P1
13.95852675 5.46090751 8.89613118
115.61 141.677 56.5665
P 1 0.54302474 0.79401774 0.00000000
P 1 0.45697526 0.20598226 1.00000000 | 0.876318 | 0.876318 | false | 3.0938 | false | -5.636298 | null | null | null | P is Cubic alpha N2-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two P clusters. P is bonded in a single-bond geometry to one P atom. The P-P bond length is 1.88 Å. | P | null |
mp-1180307 | P1
9.80309728 3.06298600 9.64830227
90 66.1504 90
Mo 1 0.57631700 0.24835300 0.05385000
Mo 1 0.92368300 0.24835300 0.94615000
Mo 1 0.42368300 0.75164700 0.94615000
Mo 1 0.07631700 0.75164700 0.05385000
Mo 1 0.72930200 0.74339300 0.17508000
Mo 1 0.77069800 0.74339300 0.82492000
Mo 1 0.27069800 0.25660700 0.82492000
Mo 1... | 0.398945 | 0.398945 | false | 0 | true | 7.71098 | null | null | null | Mo crystallizes in the monoclinic P2/c space group. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted body-centered cubic geometry to nine Mo atoms. There are a spread of Mo-Mo bond distances ranging from 2.63-3.12 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry ... | Mo | null |
mp-1182248 | P1
11.12122224 11.12122224 6.37632401
77.8949 77.8949 85.6699
Bi 1 0.47459800 0.47459800 0.81927700
Bi 1 0.52540200 0.52540200 0.18072300 | 1.077317 | 1.077317 | false | 1.5046 | false | -4.301588 | null | null | null | Bi is beta oxygen-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two Bi clusters. Bi is bonded in a single-bond geometry to one Bi atom. The Bi-Bi bond length is 2.66 Å. | Bi | null |
mp-1182425 | P1
7.51321172 4.49833403 5.58435167
109.512 132.276 60.2309
B 1 0.20536100 0.74034700 0.00000000
B 1 0.99825200 0.46818300 0.75371700
B 1 0.24453500 0.46818300 0.24628300
B 1 0.79463900 0.25965300 0.00000000
B 1 0.00174800 0.53181700 0.24628300
B 1 0.75546500 0.53181700 0.75371700
B 1 0.08800000 0.17989300 0.00000000
B... | 0.482334 | 0.482334 | false | 0 | true | 3.216237 | null | null | null | B crystallizes in the monoclinic C2/m space group. There are four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B-B bond distances ranging from 1.68-2.05 Å. In the second B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are ... | B | null |
mp-1238808 | P1
2.82020935 2.81548906 5.44879949
107.789 107.375 90.2632
Au 1 0.60809300 0.60119300 0.27405500
Au 1 0.39190800 0.39880800 0.72594600 | 0.118381 | 0.118381 | false | 0 | true | 4.050803 | null | null | null | Au crystallizes in the triclinic P̅1 space group. Au is bonded in a 9-coordinate geometry to nine equivalent Au atoms. There are a spread of Au-Au bond distances ranging from 2.74-3.05 Å. | Au | null |
mp-12883 | P1
5.58067091 6.46023225 6.46023278
83.2796 89.818 89.818
P 1 0.25102230 0.15675413 0.15675413
P 1 0.74897770 0.84324587 0.84324587
P 1 0.57198429 0.28502318 0.28502318
P 1 0.42801571 0.71497682 0.71497682
P 1 0.25348563 0.47966114 0.22551271
P 1 0.74651437 0.77448729 0.52033886
P 1 0.74651437 0.52033886 0.77448729
P 1... | 0.154571 | 0.154571 | false | 3.5354 | false | -0.473985 | null | null | null | P is Indium-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four P clusters. P is bonded in a 3-coordinate geometry to three equivalent P atoms. All P-P bond lengths are 2.18 Å. | P | null |
mp-12957 | P1
5.36978970 5.36978970 4.38982817
69.2448 69.2448 70.7866
O 1 0.72654100 0.21391100 0.15539100
O 1 0.78608900 0.27345900 0.84460900
O 1 0.27345900 0.78608900 0.84460900
O 1 0.21391100 0.72654100 0.15539100
O 1 0.79225200 0.79225200 0.17832000
O 1 0.20774800 0.20774800 0.82168000
O 1 0.85177800 0.85177800 0.86735900
O... | 0 | 0 | true | 1.0933 | false | -0.598714 | 60.243629455566406 | 29.027442932128906 | 0.251 | O₂ is beta oxygen-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight O₂ clusters. O is bonded in a single-bond geometry to one O atom. The O-O bond length is 1.23 Å. | O2 | 0.000377 |
mp-1524462 | P1
5.67258650 5.67258650 4.15142640
70.1259 70.1259 79.4811
O 1 0.68574036 0.24582139 0.16408012
O 1 0.75417861 0.31425964 0.83591988
O 1 0.31425964 0.75417861 0.83591988
O 1 0.24582139 0.68574036 0.16408012
O 1 0.74349681 0.74349681 0.15978240
O 1 0.25650319 0.25650319 0.84021760
O 1 0.81190230 0.81190230 0.83160011
O... | 0 | 0 | true | 2.7061 | false | -2.560114 | null | null | null | O₂ is Cubic alpha N2-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight O₂ clusters. O is bonded in a single-bond geometry to one O atom. The O-O bond length is 1.22 Å. | O2 | null |
mp-1947043 | P1
4.60413465 4.61008749 6.55963591
89.7788 90 90
Bi 1 0.75000000 0.24086823 0.24604055
Bi 1 0.75000000 0.26006017 0.75386258
Bi 1 0.25000000 0.73993983 0.24613742
Bi 1 0.25000000 0.75913177 0.75395945 | 0.071962 | 0.071962 | false | 0.0808 | false | 5.265655 | null | null | null | Bi is alpha Po structured and crystallizes in the monoclinic C2/m space group. Bi is bonded to six equivalent Bi atoms to form a mixture of corner and edge-sharing BiBi₆ octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are a spread of Bi-Bi bond distances ranging from 3.23-3.33 Å. | Bi | null |
mp-1974574 | P1
3.13926028 4.33769610 4.33769358
93.8616 73.6735 106.326
Hg 1 0.99732687 0.99440631 0.00559269
Hg 1 0.25267513 0.50559269 0.49440631 | 0.011028 | 0.011028 | false | 0 | true | 1.826943 | null | null | null | Hg is beta Sn structured and crystallizes in the monoclinic C2/m space group. Hg is bonded to six equivalent Hg atoms to form a mixture of distorted corner and edge-sharing HgHg₆ octahedra. The corner-sharing octahedral tilt angles range from 0-89°. There are a spread of Hg-Hg bond distances ranging from 3.02-3.14 Å. | Hg | null |
mp-2204849 | P1
5.68984965 5.68984965 4.25616623
67.8907 67.8907 76.6046
O 1 0.69336184 0.23213813 0.16360714
O 1 0.76786187 0.30663816 0.83639286
O 1 0.30663816 0.76786187 0.83639286
O 1 0.23213813 0.69336184 0.16360714
O 1 0.72986213 0.72986213 0.15891847
O 1 0.27013787 0.27013787 0.84108153
O 1 0.80475802 0.80475802 0.83169771
O... | 0.003513 | 0.003513 | false | 2.7204 | false | 0.130053 | null | null | null | O₂ is Cubic alpha N2-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight O₂ clusters. O is bonded in a single-bond geometry to one O atom. The O-O bond length is 1.22 Å. | O2 | null |
mp-2206907 | P1
6.42186437 6.42186437 4.23541061
66.5781 66.5781 76.1352
O 1 0.68121608 0.25102491 0.16724868
O 1 0.74897509 0.31878392 0.83275132
O 1 0.31878392 0.74897509 0.83275132
O 1 0.25102491 0.68121608 0.16724868
O 1 0.74383221 0.74383221 0.15897453
O 1 0.25616779 0.25616779 0.84102547
O 1 0.81114720 0.81114720 0.82452506
O... | 0.027979 | 0.027979 | false | 2.285 | false | -1.085258 | null | null | null | O₂ is Cubic alpha N2-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight O₂ clusters. O is bonded in a single-bond geometry to one O atom. The O-O bond length is 1.22 Å. | O2 | null |
mp-23157 | P1
4.68864169 4.68864169 3.35892630
73.7899 73.7899 83.8444
Bi 1 0.75306100 0.75306100 0.14261800
Bi 1 0.24693900 0.24693900 0.85738200 | 0.0503 | 0.0503 | false | 0 | true | 6.476401 | 53.05766296386719 | 13.00632095336914 | 0.378 | Bi is beta Sn structured and crystallizes in the monoclinic C2/m space group. Bi is bonded to six equivalent Bi atoms to form a mixture of distorted corner and edge-sharing BiBi₆ octahedra. The corner-sharing octahedral tilt angles range from 0-88°. There are a spread of Bi-Bi bond distances ranging from 3.21-3.45 Å. | Bi | 0.000006 |
mp-3347313 | P1
2.45658184 2.45658184 3.69540286
74.1754 74.1754 59.9942
C 1 0.83333077 0.83333077 0.00004214
C 1 0.16666923 0.16666923 0.99995786 | 0 | 0 | true | 1.3762 | false | 3.78119 | null | null | null | C is rhombohedral graphite structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one C sheet oriented in the (0, 0, 1) direction. C is bonded in a trigonal planar geometry to three equivalent C atoms. All C-C bond lengths are 1.42 Å. | C | null |
mp-542606 | P1
7.78843398 7.78843398 7.80632292
63.6882 63.6882 83.1449
Pu 1 0.00000000 0.00000000 0.00000000
Pu 1 0.73136400 0.26863600 0.50000000
Pu 1 0.26863600 0.73136400 0.50000000
Pu 1 0.86801500 0.86801500 0.75833600
Pu 1 0.13198500 0.13198500 0.24166400
Pu 1 0.68251600 0.68251600 0.24286200
Pu 1 0.31748400 0.31748400 0.757... | 0.790888 | 0.790888 | false | 0 | true | 13.969376 | null | null | null | Pu is beta Plutonium structured and crystallizes in the monoclinic C2/m space group. There are seven inequivalent Pu sites. In the first Pu site, Pu is bonded in a cuboctahedral geometry to twelve Pu atoms. There are a spread of Pu-Pu bond distances ranging from 3.00-3.31 Å. In the second Pu site, Pu is bonded in a 4-c... | Pu | null |
mp-561367 | P1
3.05407632 3.05407634 7.04733384
74.9875 74.9875 59.5794
F 1 0.49550487 0.49550487 0.40085011
F 1 0.91464184 0.91464184 0.09860326
F 1 0.50449513 0.50449513 0.59914989
F 1 0.08535816 0.08535816 0.90139674 | 0.002994 | 0.002994 | false | 2.3942 | false | -5.101697 | 25.14266586303711 | 15.81266975402832 | 0.433 | F₂ is Cubic alpha N2-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four F₂ clusters. F is bonded in a single-bond geometry to one F atom. The F-F bond length is 1.41 Å. | F2 | 0.007302 |
mp-567332 | P1
3.30295595 3.30295595 5.70436745
73.1669 73.1669 60.0233
Ce 1 0.74555052 0.74555052 0.25006768
Ce 1 0.25444948 0.25444948 0.74993232 | 0.003861 | 0.003861 | false | 0 | true | 9.695395 | 35.79315185546875 | 27.649097442626953 | null | Ce is Copper structured and crystallizes in the monoclinic C2/m space group. Ce is bonded to twelve equivalent Ce atoms to form a mixture of corner, edge, and face-sharing CeCe₁₂ cuboctahedra. There are a spread of Ce-Ce bond distances ranging from 3.27-3.33 Å. | Ce | 0.000018 |
mp-569360 | P1
3.58876593 3.41025115 8.33996594
82.2121 76.8492 56.5755
Hg 1 0.25081231 0.15535217 0.33525781
Hg 1 0.74918769 0.84464783 0.66474219
Hg 1 -0.00000000 0.00000000 -0.00000000 | 0.006276 | 0.006276 | false | 0.0967 | false | 0.440769 | 4.851838111877441 | 3.5331027507781982 | null | Hg crystallizes in the triclinic P̅1 space group. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to nine Hg atoms. There are a spread of Hg-Hg bond distances ranging from 3.28-3.41 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to eight Hg atoms. Th... | Hg | -0.000113 |
mp-570459 | P1
4.38285132 4.38285132 5.97683447
89.2121 89.2121 58.6993
Te 1 0.30944661 0.30944661 0.66119051
Te 1 0.69055339 0.69055339 0.33880949
Te 1 -0.00000000 -0.00000000 -0.00000000 | 0.072546 | 0.072546 | false | 0 | true | 6.366598 | 78.09807586669922 | 19.988645553588867 | 0.289 | Te crystallizes in the monoclinic C2/m space group. There are two inequivalent Te sites. In the first Te site, Te is bonded to six Te atoms to form a mixture of distorted corner and edge-sharing TeTe₆ octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are a spread of Te-Te bond distances rangin... | Te | 0.000119 |
mp-611836 | P1
3.30062494 3.30062494 4.36286192
61.6968 61.6968 60.4858
O 1 0.97454617 0.97454617 0.15557402
O 1 0.02545383 0.02545383 0.84442598 | 0.00997 | 0.00997 | false | 1.3143 | false | -2.397055 | 38.802181243896484 | 22.272003173828125 | 0.318 | O₂ is alpha oxygen structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two O₂ clusters. O is bonded in a single-bond geometry to one O atom. The O-O bond length is 1.22 Å. | O2 | -0.00003 |
mp-632329 | P1
2.46468630 2.46468630 3.73812947
86.547 86.547 60.2525
C 1 0.83381700 0.83381700 0.99990500
C 1 0.16618300 0.16618300 0.00009500 | 0.014112 | 0.014112 | false | 0 | true | 3.818377 | 130.3758544921875 | 105.99005889892578 | null | C is Graphite-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one C sheet oriented in the (0, 0, 1) direction. C is bonded in a trigonal planar geometry to three equivalent C atoms. There is one shorter (1.42 Å) and two longer (1.43 Å) C-C bond lengt... | C | -0.000001 |
mp-1076923 | P1
2.37728010 22.71001644 22.70820509
90.0027 90 90
Ta 1 -0.00000000 0.81863140 0.31862571
Ta 1 -0.00000000 0.18137499 0.68136826
Ta 1 -0.00000000 0.68136193 0.81863738
Ta 1 0.00000000 0.31863167 0.18136865 | 5.146383 | 5.146383 | false | 0 | true | -3.32771 | null | null | null | Ta crystallizes in the tetragonal P4/mbm space group. The structure is one-dimensional and consists of four Ta ribbons oriented in the (0, 0, 1) direction. Ta is bonded in a linear geometry to two equivalent Ta atoms. Both Ta-Ta bond lengths are 2.38 Å. | Ta | null |
mp-1064244 | P1
5.42267600 5.42267600 3.43520600
90 90 90
Sc 1 0.50000000 0.50000000 0.00000000
Sc 1 0.00000000 0.00000000 0.00000000
Sc 1 0.50000000 0.00000000 0.53266400
Sc 1 0.00000000 0.50000000 0.46733600 | 0.112487 | 0.112487 | false | 0 | true | 3.710779 | null | null | null | Sc crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 10-coordinate geometry to ten Sc atoms. There are a spread of Sc-Sc bond distances ranging from 3.15-3.44 Å. In the second Sc site, Sc is bonded in a 10-coordinate geometry to ten Sc atoms.... | Sc | null |
mp-7098 | P1
3.46368070 4.57340530 4.57340530
90 90 90
Np 1 0.00000000 0.25000000 0.75000000
Np 1 0.00000000 0.75000000 0.25000000
Np 1 0.68926978 0.25000000 0.25000000
Np 1 0.31073022 0.75000000 0.75000000 | 0.096176 | 0.096176 | false | 0 | true | 17.872238 | null | null | null | Np is beta Np structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one Np sheet oriented in the (0, 0, 1) direction. There are two inequivalent Np sites. In the first Np site, Np is bonded in a 4-coordinate geometry to four equivalent Np atoms. All Np-Np bon... | Np | null |
mp-723897 | P1
7.40000000 9.20000000 9.20000000
90 90 90
P 1 0.00000000 0.50000000 0.50000000
P 1 0.00000000 0.00000000 0.00000000
P 1 0.62500000 0.00000000 0.50000000
P 1 0.37500000 0.50000000 0.00000000 | 3.519 | 3.519 | false | 2.1942 | false | -4.75907 | null | null | null | P is beta Np structured and crystallizes in the tetragonal P4/nmm space group. The structure is zero-dimensional and consists of four P clusters. P is bonded in a 1-coordinate geometry to atoms. | P | null |
mp-1180036 | P1
4.13469952 3.00624099 4.11694660
70.5606 90 90
O 1 0.32114466 0.32152842 0.34270567
O 1 0.32114466 0.17847158 0.65729433
O 1 0.67885534 0.67847158 0.65729433
O 1 0.67885534 0.82152842 0.34270567 | 0.029974 | 0.029974 | false | 0.4643 | false | 0.536974 | 48.374183654785156 | 33.08802795410156 | null | O₂ is black P structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two O₂ clusters. O is bonded in a single-bond geometry to one O atom. The O-O bond length is 1.22 Å. | O2 | 0.000045 |
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