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-1183057 | P1
4.00265619 4.00265619 9.80385600
90 90 120
Ac 1 0.65504600 0.65504600 0.00000000
Ac 1 0.34495400 0.00000000 0.33333300
Ac 1 0.00000000 0.34495400 0.66666700 | 0.015586 | 0.015586 | false | 0 | true | 6.155243 | null | null | null | Ac is Copper-like structured and crystallizes in the trigonal P3_121 space group. Ac is bonded to twelve equivalent Ac atoms to form a mixture of corner, edge, and face-sharing AcAc₁₂ cuboctahedra. There are a spread of Ac-Ac bond distances ranging from 3.98-4.05 Å. | Ac | null |
mp-14 | P1
4.50481872 4.50482269 4.97879632
89.9911 90.0045 120.004
Se 1 0.21785037 0.00000005 0.33333758
Se 1 -0.00001676 0.21781547 0.66666817
Se 1 0.78216640 0.78218348 -0.00000575 | 0.001081 | 0.001081 | false | 0.8765 | false | 2.225009 | 44.73579406738281 | 15.988236427307129 | -0.172 | Se is alpha Selenium structured and crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one Se ribbon oriented in the (0, 0, 1) direction. Se is bonded in a water-like geometry to two equivalent Se atoms. Both Se-Se bond lengths are 2.38 Å. | Se | -0.000046 |
mp-19 | P1
4.60135165 4.60135339 5.90006200
89.9552 90.0448 119.991
Te 1 0.25671729 0.00001962 0.33367658
Te 1 0.00001962 0.25671629 0.66632342
Te 1 0.74326409 0.74326409 -0.00000000 | 0 | 0 | true | 0.1856 | false | 5.579784 | 78.47442626953125 | 21.473392486572266 | 0.193 | Te is alpha Selenium structured and crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one Te ribbon oriented in the (0, 0, 1) direction. Te is bonded in a water-like geometry to two equivalent Te atoms. Both Te-Te bond lengths are 2.84 Å. | Te | 0.000026 |
mp-567630 | P1
3.71088776 3.71088776 18.37602700
90 90 120
Pr 1 0.99218000 0.68023900 0.91647500
Pr 1 0.31976100 0.31194000 0.24980900
Pr 1 0.68806000 0.00782000 0.58314200
Pr 1 0.00782000 0.68806000 0.41685800
Pr 1 0.68023900 0.99218000 0.08352500
Pr 1 0.31194000 0.31976100 0.75019100 | 0.008283 | 0.008283 | false | 0 | true | 3.561693 | 32.93444061279297 | 15.778308868408203 | null | Pr is Copper-like structured and crystallizes in the trigonal P3_121 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 3.67-3.79 Å. | Pr | 0.000026 |
mp-1179917 | P1
3.72558753 3.72561145 9.14945480
89.9999 90.0005 119.998
Pr 1 0.32063085 1.00000053 0.66658952
Pr 1 1.00000416 0.32063440 0.33329888
Pr 1 0.67936498 0.67936508 0.00011161 | 0.035177 | 0.035177 | false | 0 | true | 3.666609 | 32.928035736083984 | 15.776182174682617 | null | Pr is Copper-like structured and crystallizes in the trigonal P3_221 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 3.69-3.76 Å. | Pr | 0.000026 |
mp-555760 | P1
7.84837202 7.84837122 4.37184727
90 90 120
S 1 0.10746981 0.10746981 0.50000000
S 1 0.44970978 0.68978987 0.73359435
S 1 0.68978987 0.44970978 0.26640565
S 1 0.89253019 -0.00000000 0.16666700
S 1 0.24008109 0.55029022 0.06692835
S 1 0.31021013 0.75991891 0.40026135
S 1 0.55029022 0.24008109 0.93307165
S 1 0.75991891... | 0.02938 | 0.02938 | false | 2.2718 | false | 0.780682 | 44.798858642578125 | 22.0455322265625 | 0.24 | S is beta Selenium-like structured and crystallizes in the trigonal P3_221 space group. The structure is one-dimensional and consists of three S ribbons oriented in the (0, 0, 1) direction. S is bonded in a water-like geometry to two equivalent S atoms. Both S-S bond lengths are 2.06 Å. | S | 0.000033 |
mp-567313 | P1
4.61817964 4.61823576 5.88511486
90.0039 89.9951 120.011
Te 1 -0.00001492 0.25573893 0.33331350
Te 1 0.25572875 -0.00002058 0.66662175
Te 1 0.74428717 0.74428265 0.00006475 | 0.000982 | 0.000982 | false | 0.5606 | false | 5.474726 | 78.51094055175781 | 21.64696502685547 | 0.19 | Te is alpha Selenium structured and crystallizes in the trigonal P3_221 space group. The structure is one-dimensional and consists of one Te ribbon oriented in the (0, 0, 1) direction. Te is bonded in a water-like geometry to two equivalent Te atoms. Both Te-Te bond lengths are 2.83 Å. | Te | 0.000022 |
mp-1067793 | P1
3.09748607 3.09748607 5.52907207
81.7831 81.7831 63.4563
F 1 0.23438500 0.28093300 0.70689900
F 1 0.71906700 0.76561500 0.79310100
F 1 0.76561500 0.71906700 0.29310100
F 1 0.28093300 0.23438500 0.20689900 | 0.277234 | 0.277234 | false | 0 | true | -3.438249 | null | null | null | F₂ crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four F₂ ribbons oriented in the (0, 1, 0) direction. F is bonded in a bent 150 degrees geometry to two equivalent F atoms. Both F-F bond lengths are 1.70 Å. | F2 | null |
mp-1077335 | P1
5.47670642 5.47670642 5.58664693
60.2079 60.2079 81.1258
U 1 0.17876900 0.82123100 0.25000000
U 1 0.82123100 0.17876900 0.75000000
U 1 0.19562200 0.36074100 0.87006200
U 1 0.63925900 0.80437800 0.62993800
U 1 0.80437800 0.63925900 0.12993800
U 1 0.36074100 0.19562200 0.37006200 | 0.28144 | 0.28144 | false | 0 | true | 14.378293 | null | null | null | U crystallizes in the monoclinic C2/c space group. There are two inequivalent U sites. In the first U site, U is bonded in a 10-coordinate geometry to ten U atoms. There are a spread of U-U bond distances ranging from 2.63-3.31 Å. In the second U site, U is bonded in a 8-coordinate geometry to eight U atoms. There are ... | U | null |
mp-1087546 | P1
4.74904427 5.94751510 5.94751510
102.174 108.63 108.63
O 1 0.39607321 0.71654635 0.00179776
O 1 0.10392679 0.99820224 0.28345365
O 1 0.60392679 0.28345365 0.99820224
O 1 0.89607321 0.00179776 0.71654635
O 1 0.13520377 0.59164502 0.81680519
O 1 0.36479623 0.18319481 0.40835498
O 1 0.86479623 0.40835498 0.18319481
O 1... | 0.017993 | 0.017993 | false | 0 | true | -1.898002 | 31.8206729888916 | 18.340728759765625 | null | O₂ is Cubic alpha N2-like structured and crystallizes in the monoclinic C2/c 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 | 0.000013 |
mp-1179656 | P1
12.60339945 12.60339945 8.00665492
74.6513 74.6513 36.2398
Rb 1 0.17236100 0.69943100 0.55918100
Rb 1 0.30056900 0.82763900 0.94081900
Rb 1 0.53680700 0.08557100 0.68620500
Rb 1 0.82763900 0.30056900 0.44081900
Rb 1 0.46319300 0.91442900 0.31379500
Rb 1 0.91442900 0.46319300 0.81379500
Rb 1 0.69943100 0.17236100 0.0... | 0 | 0 | true | 0 | true | 0.012363 | 0.889776349067688 | 0.9892413020133972 | null | Rb crystallizes in the monoclinic C2/c space group. There are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a body-centered cubic geometry to eight Rb atoms. There are a spread of Rb-Rb bond distances ranging from 4.74-5.09 Å. In the second Rb site, Rb is bonded in a distorted body-centered cubic geo... | Rb | -0.000096 |
mp-1180050 | P1
5.56068834 5.56068834 3.48178178
64.031 115.969 88.1293
O 1 0.90123974 0.76644181 0.48341356
O 1 0.76644181 0.90123974 0.01658644
O 1 0.09876026 0.23355819 0.51658644
O 1 0.23355819 0.09876026 0.98341356
O 1 0.23281210 0.71862225 0.71093436
O 1 0.71862225 0.23281210 0.78906564
O 1 0.76718790 0.28137775 0.28906564
O ... | 0.769024 | 0.769024 | false | 0 | true | 0.360346 | null | null | null | O₂ crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two O₂ ribbons oriented in the (0, 0, 1) direction. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.61 ... | O2 | null |
mp-1199894 | P1
9.82752687 14.74034577 14.74034577
118.391 93.6984 86.3016
Si 1 0.10096820 0.45502430 0.34660559
Si 1 0.39903180 0.34660559 0.45502430
Si 1 0.89903180 0.54497570 0.65339441
Si 1 0.60096820 0.65339441 0.54497570
Si 1 0.10615234 0.59909161 0.32125617
Si 1 0.39384766 0.32125617 0.59909161
Si 1 0.89384766 0.40090839 0.6... | 0.128874 | 0.128874 | false | 0.9985 | false | 4.273026 | null | null | null | Si is Clathrate-like structured and crystallizes in the monoclinic C2/c space group. There are twenty-one 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 2.33-2.43 Å. In the second Si site, Si is ... | Si | null |
mp-1523415 | P1
3.37801233 3.37801233 6.07844167
67.6601 67.6601 56.9608
F 1 0.83090023 0.64289011 0.28981627
F 1 0.35710989 0.16909977 0.21018373
F 1 0.16909977 0.35710989 0.71018373
F 1 0.64289011 0.83090023 0.78981627 | 0.309514 | 0.309514 | false | 0.4797 | false | -4.751825 | null | null | null | F₂ crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four F₂ ribbons oriented in the (0, 1, 0) direction. F is bonded in a bent 150 degrees geometry to two equivalent F atoms. Both F-F bond lengths are 1.67 Å. | F2 | null |
mp-1525391 | P1
5.14261511 5.14043437 8.79751864
82.6818 83.3634 122.009
Rb 1 0.12404302 0.35920411 0.75181130
Rb 1 0.85789298 0.61477789 0.25112870 | 0.014381 | 0.014381 | false | 0 | true | 0.059612 | null | null | null | Rb is gamma plutonium structured and crystallizes in the triclinic P̅1 space group. Rb is bonded in a 10-coordinate geometry to ten equivalent Rb atoms. There are a spread of Rb-Rb bond distances ranging from 4.96-5.14 Å. | Rb | null |
mp-2739215 | P1
5.96482670 5.96482670 4.84931165
71.3734 71.3734 103.983
O 1 0.71926991 -0.00379181 0.60528131
O 1 0.00379181 0.28073009 0.89471869
O 1 0.28073009 0.00379181 0.39471869
O 1 -0.00379181 0.71926991 0.10528131
O 1 0.58377849 0.81178311 0.86646959
O 1 0.18821689 0.41622151 0.63353041
O 1 0.41622151 0.18821689 0.13353041... | 0.012019 | 0.012019 | false | 2.668 | false | -0.645672 | null | null | null | O₂ is Cubic alpha N2-like structured and crystallizes in the monoclinic C2/c 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-557031 | P1
9.03526515 9.71228958 11.03208279
116.116 99.6108 90
S 1 0.14983172 0.03896007 0.91343807
S 1 0.29738428 0.41114584 0.92223220
S 1 0.03232458 0.76127955 0.39559378
S 1 0.06765307 0.55569144 0.24040555
S 1 0.25382652 0.46077659 0.29492169
S 1 0.31576303 0.45006250 0.59529065
S 1 0.43234693 0.81528589 0.75959445
S 1 0... | 0.033698 | 0.033698 | false | 2.0442 | false | 0.58359 | null | null | null | S is red selenium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight S clusters. In four of the S clusters, there are three inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. Both S-S bond lengths are ... | S | null |
mp-557376 | P1
8.28800504 8.28800454 8.57650696
77.4296 77.4296 77.4166
S 1 0.91834192 0.25087230 0.85822482
S 1 0.59879475 0.49629663 0.18728248
S 1 0.40120525 0.50370337 0.81271752
S 1 0.08165808 0.74912770 0.14177518
S 1 0.76320482 0.88835825 0.43046978
S 1 0.61140035 0.03597391 0.27027839
S 1 0.75087230 0.41834192 0.35822482
S... | 0.026719 | 0.026719 | false | 2.1627 | false | 0.556834 | 44.43244552612305 | 18.459463119506836 | null | S is alpha-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four S clusters. There are five inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There is one shorter (2.05 Å) and one longer (2.07 Å) S-S bond... | S | null |
mp-561203 | P1
3.00731281 3.00731159 6.62161091
85.8619 94.138 116.431
F 1 0.91533597 0.40416712 0.59795550
F 1 0.40416712 0.91533597 0.90204450
F 1 0.08466403 0.59583288 0.40204450
F 1 0.59583288 0.08466403 0.09795550 | 0.002373 | 0.002373 | false | 2.8962 | false | -5.998356 | 18.46257781982422 | 11.710304260253906 | 1.781 | F₂ is Cubic alpha N2-like structured and crystallizes in the monoclinic C2/c 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 | 0.00708 |
mp-604325 | P1
4.41442475 4.41905291 8.60774946
104.726 105.282 89.9805
K 1 0.12444936 0.37463090 0.75224286
K 1 0.88810864 0.61655010 0.25352314 | 0.073541 | 0.073541 | false | 0 | true | 0.044233 | 17.269975662231445 | 4.414622783660889 | null | K is Hg_xSn-like structured and crystallizes in the triclinic P̅1 space group. K is bonded to eight equivalent K atoms to form a mixture of corner and edge-sharing KK₈ hexagonal bipyramids. There are a spread of K-K bond distances ranging from 4.41-4.60 Å. | K | -0.000059 |
mp-1014111 | P1
2.41668423 2.41668423 13.51534700
90 90 120
Ni 1 0.33333300 0.66666700 0.42523800
Ni 1 0.66666700 0.33333300 0.57476200 | 0.620239 | 0.620239 | false | 0 | true | -0.917403 | {"reuss": -1.033, "voigt": 31.111, "vrh": 15.039} | {"reuss": -2.123, "voigt": 21.738, "vrh": 9.808} | 0.232 | Ni crystallizes in the trigonal P̅3m1 space group. The structure is two-dimensional and consists of one Ni sheet oriented in the (0, 0, 1) direction. Ni is bonded in a 9-coordinate geometry to nine equivalent Ni atoms. There are six shorter (2.42 Å) and three longer (2.46 Å) Ni-Ni bond lengths. | Ni | null |
mp-1120774 | P1
2.50365853 2.50365853 24.57558927
90 90 120
Cu 1 0.66666600 0.33333400 0.91790255
Cu 1 -0.00000000 0.00000000 0.00205258
Cu 1 0.33333400 0.66666600 0.83367614
Cu 1 0.66666600 0.33333400 0.66543145
Cu 1 0.00000000 0.00000000 0.74965686
Cu 1 0.33333400 0.66666600 0.58128042 | 0.180321 | 0.180321 | false | 0 | true | 1.283259 | null | null | null | Cu crystallizes in the trigonal P̅3m1 space group. The structure is two-dimensional and consists of one Cu sheet oriented in the (0, 0, 1) direction. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve Cu atoms to form a mixture of corner, edge, and face-sharing CuCu₁₂ cuboctahedra. Ther... | Cu | null |
mp-1202745 | P1
9.93654149 9.93653337 15.99433626
90 90 120
Si 1 0.37951877 0.99895726 0.29529711
Si 1 0.00104274 0.38056152 0.29529811
Si 1 0.61943848 0.62048023 0.29529811
Si 1 0.37951877 0.38056252 0.29529711
Si 1 0.61943848 0.99895826 0.29529811
Si 1 0.00104274 0.62048023 0.29529811
Si 1 0.62048123 0.00104274 0.70470289
Si 1 0.... | 0.14424 | 0.14424 | false | 0.8932 | false | 4.02005 | null | null | null | Si is Clathrate-like structured and crystallizes in the trigonal P̅3m1 space group. There are eight 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 2.32-2.38 Å. In the second Si site, Si is bonded... | Si | null |
mp-1238818 | P1
2.92807583 2.92807633 28.08734100
90 90 120
Ti 1 0.66666700 0.33333300 0.70438200
Ti 1 0.33333300 0.66666700 0.62646400
Ti 1 0.66666700 0.33333300 0.54089600
Ti 1 0.33333300 0.66666700 0.45910400
Ti 1 0.66666700 0.33333300 0.37353600
Ti 1 0.33333300 0.66666700 0.29561800 | 0.310308 | 0.310308 | false | 0 | true | 0.936038 | null | null | null | Ti crystallizes in the trigonal P̅3m1 space group. The structure is two-dimensional and consists of one Ti sheet oriented in the (0, 0, 1) direction. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Ti atoms. All Ti-Ti bond lengths are 2.77 Å. In th... | Ti | null |
mp-1271142 | P1
2.48696646 8.12657901 2.48696704
90.0041 119.979 89.9959
Co 1 0.66670500 0.63002900 0.33329500
Co 1 0.33329600 0.87017900 0.66670400
Co 1 0.66670500 0.12983200 0.33329500
Co 1 0.33329400 0.36996000 0.66670600 | 0.010145 | 0.010145 | false | 0 | true | 5.290493 | null | null | null | Co is Magnesium structured and crystallizes in the trigonal P̅3m1 space group. Co is bonded to twelve equivalent Co atoms to form a mixture of corner, edge, and face-sharing CoCo₁₂ cuboctahedra. There are a spread of Co-Co bond distances ranging from 2.42-2.55 Å. | Co | null |
mp-990424 | P1
2.45622764 2.45622737 24.13396017
90.0273 89.9727 120
C 1 0.00058669 0.99941324 0.51500378
C 1 0.99941489 0.00058518 0.65594132
C 1 0.66608640 0.33391353 0.65594799
C 1 0.33391202 0.66608805 0.51499690 | 0.008909 | 0.008909 | false | 0.0124 | false | -1.92598 | 40.9343147277832 | 33.22493362426758 | null | C crystallizes in the trigonal P̅3m1 space group. The structure is two-dimensional and consists of two C sheets oriented in the (0, 0, 1) direction. There are two inequivalent C sites. In the first C site, C is bonded in a 3-coordinate geometry to three equivalent C atoms. All C-C bond lengths are 1.42 Å. In the second... | C | 0.000002 |
mp-1077457 | P1
6.62793308 7.15011167 7.15142801
110.931 108.007 108.067
Eu 1 0.93639020 0.18596219 0.37229910
Eu 1 0.56347332 0.62754525 0.81408959
Eu 1 0.75004908 0.18603899 0.81402172
Eu 1 0.43652668 0.37245475 0.18591041
Eu 1 0.24995092 0.81396101 0.18597828
Eu 1 0.06360980 0.81403781 0.62770090 | 0.08846 | 0.08846 | false | 0 | true | 1.886486 | null | null | null | Eu is Protactinium-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 10-coordinate geometry to ten Eu atoms. There are a spread of Eu-Eu bond distances ranging from 3.72-3.97 Å. In the second Eu site, Eu is bonded in a 10-co... | Eu | null |
mp-568584 | P1
7.19721469 7.19721334 7.19721350
86.4882 86.4882 86.4882
N 1 0.05861181 0.54238325 0.22083057
N 1 0.45761675 0.77916943 0.94138819
N 1 0.22083057 0.05861181 0.54238325
N 1 0.45814088 0.45814088 0.45814088
N 1 0.04238325 0.55861181 0.72083057
N 1 0.27916943 0.95761675 0.44138819
N 1 0.77916943 0.94138819 0.45761675
N... | 0.001678 | 0.001678 | false | 6.9553 | false | -5.951473 | 70.66006469726562 | 42.38373565673828 | -0.602 | N₂ is Cubic alpha N2-like structured and crystallizes in the trigonal R̅3c space group. The structure is zero-dimensional and consists of twenty-four N₂ clusters. N is bonded in a single-bond geometry to one N atom. The N-N bond length is 1.11 Å. | N2 | null |
mp-1023923 | P1
5.54861342 5.54861383 5.54861329
54.9101 54.9101 54.9101
O 1 0.06750293 0.92856196 0.74406511
O 1 0.92856196 0.74406511 0.06750293
O 1 0.74406511 0.06750293 0.92856196
O 1 0.24406511 0.42856196 0.56750293
O 1 0.56750293 0.24406511 0.42856196
O 1 0.42856196 0.56750293 0.24406511 | 0.964422 | 0.964422 | false | 2.3448 | false | -1.662826 | null | null | null | O₂ is alpha Po structured and crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of six O₂ clusters. O is bonded in a 2-coordinate geometry to two equivalent O atoms. Both O-O bond lengths are 1.44 Å. | O2 | null |
mp-2421172 | P1
5.28746214 5.28746214 5.28746242
70.1635 70.1635 70.1635
O 1 0.07872421 0.22858907 0.95255572
O 1 0.22858907 0.95255572 0.07872421
O 1 0.95255572 0.07872421 0.22858907
O 1 0.57872421 0.45255572 0.72858907
O 1 0.72858907 0.57872421 0.45255572
O 1 0.45255572 0.72858907 0.57872421 | 0.916266 | 0.916266 | false | 2.7642 | false | -3.512381 | {"reuss": 3.874, "voigt": 3.451, "vrh": 3.662} | {"reuss": 1.028, "voigt": 1.26, "vrh": 1.144} | 0.359 | O₂ is beta Polonium structured and crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of six O₂ clusters. O is bonded in a 2-coordinate geometry to two equivalent O atoms. Both O-O bond lengths are 1.45 Å. | O2 | null |
mp-1018122 | P1
3.52580613 3.52580377 8.78379385
78.4221 78.4221 60
Tm 1 -0.00000000 -0.00000000 0.00000000
Tm 1 0.77829450 0.77829450 0.66511650
Tm 1 0.22170550 0.22170550 0.33488350 | 0.006666 | 0.006666 | false | 0 | true | 3.086438 | 43.284446716308594 | 22.388050079345703 | 0.233 | Tm is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are four inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Tm atoms to form a mixture of corner, edge, and face-sharing TmTm₁₂ cuboctahedra. There are six shorter (3.51 Å) and six longer (3.53 Å) Tm-Tm bond length... | Tm | 0.000027 |
mp-1018134 | P1
3.07867429 3.07867244 7.66540779
78.4153 78.4153 60
Li 1 0.77702792 0.77702792 0.66891525
Li 1 0.22297208 0.22297208 0.33108475
Li 1 -0.00000000 0.00000000 0.00000000 | 0 | 0 | true | 0 | true | 0.583123 | 14.499500274658203 | 7.538045883178711 | 0.363 | Li is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are six inequivalent Li sites. In the first Li site, Li is bonded to twelve Li atoms to form a mixture of corner, edge, and face-sharing LiLi₁₂ cuboctahedra. There are three shorter (3.04 Å) and nine longer (3.08 Å) Li-Li bond leng... | Li | 0.000208 |
mp-104 | P1
4.58120904 4.58121019 4.58120879
56.7469 56.7469 56.7469
Sb 1 0.26825625 0.26825625 0.26825625
Sb 1 0.73174375 0.73174375 0.73174375 | 0 | 0 | true | 0 | true | 6.372554 | 55.5811882019043 | 48.5967903137207 | 0.241 | Sb is alpha As structured and crystallizes in the trigonal R̅3m space group. Sb is bonded to six equivalent Sb atoms to form a mixture of distorted corner and edge-sharing SbSb₆ octahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (2.93 Å) and three longer (3.43 Å) Sb-Sb bond lengths. | Sb | -0.000055 |
mp-1055932 | P1
3.21643650 3.27747653 3.29104742
119.413 59.4293 89.1738
Sc 1 0.99991700 0.00003300 0.00001700 | 0.052475 | 0.052475 | false | 0 | true | 3.800194 | 52.81893539428711 | 24.249534606933594 | null | Sc is Copper structured and crystallizes in the monoclinic C2/m space group. Sc is bonded to twelve equivalent Sc atoms to form a mixture of corner, edge, and face-sharing ScSc₁₂ cuboctahedra. There are a spread of Sc-Sc bond distances ranging from 3.20-3.30 Å. | Sc | 0.000032 |
mp-1057273 | P1
3.50667240 3.50667240 6.45189494
73.4939 73.4939 59.8862
Pb 1 0.09149159 0.09149159 0.72629220
Pb 1 0.90850841 0.90850841 0.27370780 | 0.067817 | 0.067817 | false | 0 | true | 5.865474 | null | null | null | Pb is Protactinium-like structured and crystallizes in the monoclinic C2/m space group. Pb is bonded in a 10-coordinate geometry to ten equivalent Pb atoms. There are a spread of Pb-Pb bond distances ranging from 3.34-3.51 Å. | Pb | null |
mp-10658 | P1
8.76250374 8.76250385 8.76250629
23.6192 23.6192 23.6192
Dy 1 -0.00000000 0.00000000 -0.00000000
Dy 1 0.22202633 0.22202633 0.22202633
Dy 1 0.77797367 0.77797367 0.77797367 | 0.011589 | 0.011589 | false | 0 | true | 3.333184 | 43.528160095214844 | 22.337493896484375 | 0.227 | Dy is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are four inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Dy atoms to form a mixture of corner, edge, and face-sharing DyDy₁₂ cuboctahedra. There are six shorter (3.52 Å) and six longer (3.59 Å) Dy-Dy bond length... | Dy | 0.000024 |
mp-10659 | P1
3.56802952 3.56802952 8.70684944
78.1765 78.1765 60
Ho 1 0.00000000 0.00000000 -0.00000000
Ho 1 0.22193247 0.22193247 0.33420558
Ho 1 0.77806753 0.77806753 0.66579442 | 0.015271 | 0.015271 | false | 0 | true | 3.067801 | 43.043243408203125 | 22.652606964111328 | 0.23 | Ho is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are six inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ho atoms to form a mixture of corner, edge, and face-sharing HoHo₁₂ cuboctahedra. There are six shorter (3.50 Å) and six longer (3.57 Å) Ho-Ho bond lengths... | Ho | 0.000022 |
mp-1094057 | P1
2.71556366 2.71556469 19.63078101
90 90 120
Si 1 0.00000000 0.00000000 -0.00000000
Si 1 0.33333300 0.66666700 0.88920834
Si 1 0.66666700 0.33333300 0.11079166
Si 1 0.66666700 0.33333300 0.33333300
Si 1 -0.00000000 0.00000000 0.22254134
Si 1 0.33333300 0.66666700 0.44412566
Si 1 0.33333300 0.66666700 0.66666700
Si 1 ... | 0.51775 | 0.51775 | false | 0 | true | 10.485648 | null | null | null | Si is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are five inequivalent Si sites. In the first Si site, Si is bonded to twelve Si atoms to form a mixture of corner, edge, and face-sharing SiSi₁₂ cuboctahedra. There are six shorter (2.68 Å) and six longer (2.72 Å) Si-Si bond length... | Si | null |
mp-1094122 | P1
3.18538910 3.18538816 23.09963198
90 90 120
Mg 1 -0.00000000 -0.00000000 -0.00000000
Mg 1 -0.00000000 0.00000000 0.22193559
Mg 1 0.66666700 0.33333300 0.11139741
Mg 1 0.66666700 0.33333300 0.33333300
Mg 1 0.66666700 0.33333300 0.55526859
Mg 1 0.33333300 0.66666700 0.44473141
Mg 1 0.33333300 0.66666700 0.66666700
Mg ... | 0.003384 | 0.003384 | false | 0 | true | 3.604684 | 39.18584060668945 | 19.801677703857422 | null | Mg is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg₁₂ cuboctahedra. There are six shorter (3.16 Å) and six longer (3.19 Å) Mg-Mg bond lengt... | Mg | 0.000022 |
mp-11 | P1
4.29204665 4.29204706 4.29204559
51.8783 51.8783 51.8783
As 1 0.22443359 0.22443359 0.22443359
As 1 0.77556641 0.77556641 0.77556641 | 0.011004 | 0.011004 | false | 0 | true | 4.784232 | 68.68681335449219 | 50.52752685546875 | 0.234 | As is alpha As structured and crystallizes in the trigonal R̅3m space group. The structure is two-dimensional and consists of three As sheets oriented in the (0, 0, 1) direction. As is bonded in a 3-coordinate geometry to three equivalent As atoms. All As-As bond lengths are 2.52 Å. | As | 0.000048 |
mp-1104251 | P1
5.22784294 5.22784294 5.22784266
67.4528 67.4528 67.4528
B 1 0.50000000 0.50000000 0.50000000
B 1 0.69902000 0.19281700 0.19281700
B 1 0.19281700 0.19281700 0.69902000
B 1 0.19281700 0.69902000 0.19281700
B 1 0.30098000 0.80718300 0.80718300
B 1 0.80718300 0.80718300 0.30098000
B 1 0.80718300 0.30098000 0.80718300
B... | 0.214667 | 0.214667 | false | 0 | true | 4.280013 | null | null | null | B crystallizes in the trigonal R̅3m space group. There are four inequivalent B sites. In the first B site, B is bonded in a linear geometry to two equivalent B atoms. Both B-B bond lengths are 1.61 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B-B bond distances r... | B | null |
mp-11698 | P1
3.60710191 3.60710191 8.83700656
78.2237 78.2237 60
Tb 1 -0.00000000 -0.00000000 0.00000000
Tb 1 0.22183235 0.22183235 0.33450194
Tb 1 0.77816765 0.77816765 0.66549806 | 0.003498 | 0.003498 | false | 0 | true | 3.309813 | 40.54434585571289 | 20.879772186279297 | 0.229 | Tb is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are five inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Tb atoms to form a mixture of corner, edge, and face-sharing TbTb₁₂ cuboctahedra. There are six shorter (3.55 Å) and six longer (3.61 Å) Tb-Tb bond length... | Tb | 0.000025 |
mp-1178932 | P1
4.30428801 4.30428719 4.30428720
64.7859 64.7859 64.7859
Te 1 0.24998198 0.24998198 0.24998198
Te 1 0.75001802 0.75001802 0.75001802 | 0.054095 | 0.054095 | false | 0 | true | 5.703381 | 78.11463928222656 | 27.278060913085938 | null | Te is alpha Po structured and crystallizes in the trigonal R̅3m space group. Te is bonded to six equivalent Te atoms to form a mixture of corner and edge-sharing TeTe₆ octahedra. The corner-sharing octahedra are not tilted. All Te-Te bond lengths are 3.15 Å. | Te | 0.00356 |
mp-1183069 | P1
4.04686312 4.04686256 10.06423527
78.4015 101.598 120
Ac 1 0.00000000 -0.00000000 0.00000000
Ac 1 0.77735854 0.22263946 0.33207962
Ac 1 0.22264046 0.77735954 0.66792038 | 0.011822 | 0.011822 | false | 0 | true | 6.286559 | null | null | null | Ac is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are five inequivalent Ac sites. In the first Ac site, Ac is bonded to twelve Ac atoms to form a mixture of corner, edge, and face-sharing AcAc₁₂ cuboctahedra. There are six shorter (4.00 Å) and six longer (4.05 Å) Ac-Ac bond length... | Ac | null |
mp-1183542 | P1
3.07354585 3.07354594 3.07354639
63.0921 116.908 116.908
Cd 1 -0.00000000 0.00000000 0.00000000 | 0.024284 | 0.024284 | false | 0 | true | 2.243227 | 38.91225814819336 | 8.07028579711914 | null | Cd is Copper structured and crystallizes in the trigonal R̅3m space group. Cd is bonded to twelve equivalent Cd atoms to form a mixture of corner, edge, and face-sharing CdCd₁₂ cuboctahedra. There are six shorter (3.07 Å) and six longer (3.22 Å) Cd-Cd bond lengths. | Cd | 0.00072 |
mp-1184115 | P1
3.54824610 3.54808832 8.74289730
90.0001 78.2817 119.999
Er 1 0.00002152 0.00000791 0.99996971
Er 1 0.44440290 0.22220037 0.33369125
Er 1 0.55557958 0.77779372 0.66634004 | 0 | 0 | true | 0 | true | 3.16027 | 45.5930061340332 | 25.306995391845703 | null | Er is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are six inequivalent Er sites. In the first Er site, Er is bonded to twelve Er atoms to form a mixture of corner, edge, and face-sharing ErEr₁₂ cuboctahedra. There are six shorter (3.50 Å) and six longer (3.55 Å) Er-Er bond lengths... | Er | 0.000028 |
mp-1184502 | P1
3.33927382 3.33927293 8.43085797
78.5777 101.422 120
In 1 0.00000000 0.00000000 -0.00000000
In 1 0.77801357 0.22198743 0.33403672
In 1 0.22198743 0.77801357 0.66596328 | 0.00749 | 0.00749 | false | 0 | true | 7.019616 | 32.81844711303711 | 7.476097106933594 | null | In is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are two inequivalent In sites. In the first In site, In is bonded to twelve In atoms to form a mixture of corner, edge, and face-sharing InIn₁₂ cuboctahedra. There are six shorter (3.34 Å) and six longer (3.35 Å) In-In bond lengths... | In | 0.000062 |
mp-1184569 | P1
4.12068606 4.12068719 4.46795255
117.226 117.226 59.5354
Hg 1 0.74999076 0.74999076 0.24997367
Hg 1 0.25000924 0.25000924 0.75002733 | 0.024824 | 0.024824 | false | 0 | true | 0.864045 | 14.619783401489258 | 1.008066177368164 | 0.398 | Hg is alpha Po-like structured and crystallizes in the monoclinic C2/m space group. Hg is bonded to six equivalent Hg atoms to form a mixture of corner and edge-sharing HgHg₆ octahedra. The corner-sharing octahedra are not tilted. There are four shorter (3.03 Å) and two longer (3.06 Å) Hg-Hg bond lengths. | Hg | -0.000024 |
mp-1184764 | P1
4.78642856 4.78642835 11.96214900
78.4592 101.541 120
K 1 0.00000000 -0.00000000 0.00000000
K 1 0.77774194 0.22225906 0.33322482
K 1 0.22225906 0.77774194 0.66677618 | 0.008031 | 0.008031 | false | 0 | true | -0.040678 | 35.57484436035156 | 13.17025089263916 | null | K is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are four inequivalent K sites. In the first K site, K is bonded to twelve K atoms to form a mixture of corner, edge, and face-sharing KK₁₂ cuboctahedra. There are six shorter (4.76 Å) and six longer (4.79 Å) K-K bond lengths. In the... | K | 0.000103 |
mp-1186440 | P1
3.69877268 3.69877126 9.06184626
78.2241 101.776 120
Pm 1 -0.00000000 0.00000000 -0.00000000
Pm 1 0.77769083 0.22231117 0.33306849
Pm 1 0.22231017 0.77768883 0.66693151 | 0.00794 | 0.00794 | false | 0 | true | 3.422121 | null | null | null | Pm is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to twelve Pm atoms to form a mixture of corner, edge, and face-sharing PmPm₁₂ cuboctahedra. There are six shorter (3.63 Å) and six longer (3.70 Å) Pm-Pm bond lengths... | Pm | null |
mp-1187073 | P1
4.32156335 4.32726910 10.87726540
89.9391 78.4303 119.969
Sr 1 0.00000590 0.00000294 -0.00000855
Sr 1 0.44469460 0.22241025 0.33332067
Sr 1 0.55529749 0.77758881 0.66668789 | 0.002935 | 0.002935 | false | 0 | true | 1.647 | 8.574346542358398 | 8.132560729980469 | null | Sr is alpha Samarium structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Sr atoms to form a mixture of corner, edge, and face-sharing SrSr₁₂ cuboctahedra. There are eight shorter (4.32 Å) and four longer (4.33 Å) Sr-Sr bond le... | Sr | -0.000026 |
mp-1187739 | P1
3.64944069 3.64944069 8.97629171
78.2611 101.739 119.952
Y 1 0.00000000 -0.00000000 0.00000000
Y 1 0.77882486 0.22117314 0.33662664
Y 1 0.22117214 0.77882586 0.66337336 | 0.04262 | 0.04262 | false | 0 | true | 3.255928 | 43.29148864746094 | 23.81240463256836 | null | Y is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Y atoms to form a mixture of corner, edge, and face-sharing YY₁₂ cuboctahedra. There are six shorter (3.62 Å) and six longer (3.65 Å) Y-Y bond lengths. In th... | Y | 0.000028 |
mp-1187769 | P1
4.54495842 4.54495842 11.31919470
78.4184 101.582 120
Xe 1 0.00000000 0.00000000 0.00000000
Xe 1 0.77770300 0.22229700 0.33310800
Xe 1 0.22229700 0.77770300 0.66689200 | 0.002141 | 0.002141 | false | 6.2294 | false | -6.825193 | null | null | null | Xe is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. The structure is zero-dimensional and consists of nine Xe clusters. Xe is bonded in a 1-coordinate geometry to atoms. | Xe | null |
mp-1187812 | P1
2.61853665 2.61853665 7.47191551
79.3667 100.633 120.039
Zn 1 -0.00000000 0.00000000 -0.00000000
Zn 1 0.77801786 0.22198214 0.33450498
Zn 1 0.22198214 0.77801786 0.66549402 | 0.007402 | 0.007402 | false | 0 | true | 3.007388 | 71.89305877685547 | 17.015426635742188 | null | Zn is alpha Samarium structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form a mixture of corner, edge, and face-sharing ZnZn₁₂ cuboctahedra. There are a spread of Zn-Zn bond distances ranging from 2.62-2.89 Å. In... | Zn | 0.000103 |
mp-121 | P1
3.10001536 3.10001621 3.10001601
72.6394 72.6394 72.6394
Hg 1 0.00000000 0.00000000 0.00000000 | 0.016983 | 0.016983 | false | 0 | true | 1.496628 | 3.423851490020752 | 0.6440597176551819 | null | Hg is alpha structured and crystallizes in the trigonal R̅3m space group. Hg is bonded in a 6-coordinate geometry to six equivalent Hg atoms. All Hg-Hg bond lengths are 3.10 Å. | Hg | 0.000036 |
mp-1228790 | P1
10.11640528 10.11640569 10.11640528
65.5334 65.5334 65.5334
B 1 0.41910890 0.90447150 0.63551629
B 1 0.90447150 0.63551629 0.41910890
B 1 0.63551629 0.41910890 0.90447150
B 1 0.90447064 0.41910880 0.63551835
B 1 0.41910880 0.63551835 0.90447064
B 1 0.63551835 0.90447064 0.41910880
B 1 0.58089110 0.09552850 0.3644837... | 0.190685 | 0.190685 | false | 0 | true | 5.286468 | null | null | null | B crystallizes in the trigonal R̅3m space group. The structure consists of three B clusters inside a B framework. In each B cluster, B is bonded in a 2-coordinate geometry to atoms. In the B framework, there are fourteen inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. ... | B | null |
mp-130 | P1
3.71022022 3.71022028 3.71022008
55.4369 55.4369 55.4369
P 1 0.22708025 0.22708025 0.22708025
P 1 0.77291975 0.77291975 0.77291975 | 0.11263 | 0.11263 | false | 0 | true | 8.592911 | {"reuss": 37.591, "voigt": 61.079, "vrh": 49.335} | {"reuss": 26.729, "voigt": 52.946, "vrh": 39.838} | 0.182 | P is alpha As structured and crystallizes in the trigonal R̅3m space group. P is bonded in a 6-coordinate geometry to six equivalent P atoms. There are three shorter (2.29 Å) and three longer (2.82 Å) P-P bond lengths. | P | null |
mp-160 | P1
5.04245687 5.04245727 5.04245777
58.1186 58.1186 58.1186
B 1 0.00997004 0.65428512 0.00997004
B 1 0.00997004 0.00997004 0.65428512
B 1 0.65428512 0.00997004 0.00997004
B 1 0.34571488 0.99002996 0.99002996
B 1 0.99002996 0.34571488 0.99002996
B 1 0.99002996 0.99002996 0.34571488
B 1 0.22056557 0.63163483 0.22056557
B... | 0 | 0 | true | 1.4334 | false | 6.150417 | 239.233154296875 | 212.8385467529297 | 0.178 | B is alpha boron structured and crystallizes in the trigonal R̅3m space group. There are two 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 1.67-1.80 Å. In the second B site, B is bonded in a 7-coordinate geometry t... | B | null |
mp-161 | P1
10.08982112 10.08982478 10.08982502
65.397 65.3971 65.3971
B 1 0.00285368 0.16311934 0.00285468
B 1 0.00285368 0.00285468 0.16311934
B 1 0.16311734 0.00285468 0.00285468
B 1 0.83688266 0.99714532 0.99714532
B 1 0.99714632 0.83688066 0.99714532
B 1 0.99714632 0.99714532 0.83688066
B 1 0.10006616 0.84087079 0.10006716... | 0.019747 | 0.019747 | false | 0 | true | 4.426162 | {"reuss": 467.803, "voigt": 198.606, "vrh": 333.205} | {"reuss": 254.457, "voigt": 5914616.758, "vrh": 2957435.607} | -0.999 | B is beta Boron structured and crystallizes in the trigonal R̅3m space group. There are fifteen inequivalent B sites. In the first B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. There are four shorter (1.75 Å) and two longer (1.77 Å) B-B bond lengths. In the second B site, B is bonded in a... | B | null |
mp-169 | P1
2.45645465 2.45645465 3.76452542
71.5034 71.5034 60.003
C 1 0.83335553 0.83335553 -0.00009304
C 1 0.16664447 0.16664447 0.00009304 | 0.000791 | 0.000791 | false | 0.0946 | false | 4.04271 | 125.43070983886719 | 103.02728271484375 | 0.219 | 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 | -0.000002 |
mp-23152 | P1
4.86803039 4.86803012 4.86802903
55.5633 55.5633 55.5633
Bi 1 0.23200202 0.23200202 0.23200202
Bi 1 0.76799798 0.76799798 0.76799798 | 0 | 0 | true | 0 | true | 4.56381 | 62.48369598388672 | 46.4835205078125 | 0.363 | Bi is alpha As structured and crystallizes in the trigonal R̅3m 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 are 12°. There are three shorter (3.07 Å) and three longer (3.62 Å) Bi-Bi bond lengths. | Bi | -0.000021 |
mp-2516584 | P1
7.31244256 7.31244256 7.31244263
19.3374 19.3374 19.3375
C 1 0.91860041 0.91860041 0.91860041
C 1 0.25194153 0.25194153 0.25194153
C 1 0.74805847 0.74805847 0.74805847
C 1 0.08139959 0.08139959 0.08139959 | 0.002317 | 0.002317 | false | 1.4276 | false | 3.51487 | {"reuss": 3.566, "voigt": 223.074, "vrh": 113.32} | {"reuss": -0.904, "voigt": 176.477, "vrh": 87.786} | 0.192 | C is rhombohedral graphite-like structured and crystallizes in the trigonal R̅3m space group. The structure is two-dimensional and consists of six C sheets 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-2629196 | P1
3.60579603 3.60579603 8.69827036
78.0083 78.0083 60.062
Hg 1 0.22247248 0.22247248 0.33628873
Hg 1 0.77752752 0.77752752 0.66371127
Hg 1 0.00000000 0.00000000 0.00000000 | 0.000853 | 0.000853 | false | 0.4089 | false | 0.217116 | {"reuss": 7.617, "voigt": 7.626, "vrh": 7.622} | {"reuss": 3.81, "voigt": 3.852999999999999, "vrh": 3.832} | 0.285 | Hg is alpha Samarium structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six Hg clusters. Hg is bonded in a 3-coordinate geometry to atoms. | Hg | null |
mp-2739273 | P1
2.98463793 4.62065623 9.70384866
74.5427 84.2766 89.1785
Nb 1 0.64247457 0.21513347 0.57155850
Nb 1 0.35752543 0.78486653 0.42844150
Nb 1 0.92836691 0.64492193 0.71451857
Nb 1 0.07163309 0.35507807 0.28548143
Nb 1 0.21382169 0.07282105 0.85734384
Nb 1 0.78617831 0.92717895 0.14265616
Nb 1 0.50000000 0.50000000 0.000... | 0.011772 | 0.011772 | false | 0 | true | 4.809829 | null | null | null | Nb is Tungsten 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 2.79-2.98 Å. In the second Nb site, Nb is bonded in... | Nb | null |
mp-541848 | P1
11.56067157 11.56067191 11.56067117
53.4844 53.4844 53.4844
B 1 0.97522579 0.29588624 0.13261054
B 1 0.13261054 0.97522579 0.29588624
B 1 0.29588624 0.13261054 0.97522579
B 1 0.70411376 0.02477421 0.86738946
B 1 0.86738946 0.70411376 0.02477421
B 1 0.02477421 0.86738946 0.70411376
B 1 0.02477421 0.70411376 0.8673894... | 0.709075 | 0.709075 | false | 0 | true | 4.705245 | null | null | null | B crystallizes in the trigonal R̅3m space group. There are fourteen inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to five B atoms. There are a spread of B-B bond distances ranging from 1.64-1.86 Å. In the second B site, B is bonded in a 7-coordinate geometry to seven B atoms. There a... | B | null |
mp-569007 | P1
7.69439623 7.69439588 7.69439506
71.9814 71.9814 71.9814
Ga 1 0.62418588 0.32201688 0.32201688
Ga 1 0.37581412 0.67798312 0.67798312
Ga 1 0.97870251 0.27864654 0.27864654
Ga 1 0.61327765 0.10005770 0.10005770
Ga 1 0.02129749 0.72135346 0.72135346
Ga 1 0.38672235 0.89994230 0.89994230
Ga 1 0.32201688 0.32201688 0.624... | 0.088746 | 0.088746 | false | 0 | true | 3.251074 | {"reuss": 46.933, "voigt": 47.288, "vrh": 47.111} | {"reuss": 11.773, "voigt": 13.655, "vrh": 12.714} | 0.376 | Ga crystallizes in the trigonal R̅3m space group. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ga-Ga bond distances ranging from 2.57-3.06 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to eight Ga atoms. ... | Ga | null |
mp-569304 | P1
11.15413994 11.15413966 11.15414069
12.6428 12.6428 12.6428
C 1 0.94853918 0.94853918 0.94853918
C 1 0.28187188 0.28187188 0.28187188
C 1 0.71812812 0.71812812 0.71812812
C 1 0.05146082 0.05146082 0.05146082 | 0.00906 | 0.00906 | false | 0.0148 | false | 0.790827 | null | null | null | C crystallizes in the trigonal R̅3m space group. The structure is two-dimensional and consists of six C sheets oriented in the (0, 0, 1) direction. There are two inequivalent C sites. In the first C site, C is bonded in a 3-coordinate geometry to three equivalent C atoms. All C-C bond lengths are 1.42 Å. In the second ... | C | null |
mp-569416 | P1
18.29342148 18.29342148 18.29342199
7.69793 7.69793 7.69793
C 1 0.03157945 0.03157945 0.03157945
C 1 0.90548957 0.90548957 0.90548957
C 1 0.76117178 0.76117178 0.76117178
C 1 0.09451043 0.09451043 0.09451043
C 1 0.96842055 0.96842055 0.96842055
C 1 0.36492107 0.36492107 0.36492107
C 1 0.23882822 0.23882822 0.2388282... | 0.002101 | 0.002101 | false | 0.1056 | false | 2.040283 | {"reuss": 5.47, "voigt": 185.056, "vrh": 95.263} | {"reuss": -0.481, "voigt": 126.279, "vrh": 62.899} | 0.229 | C crystallizes in the trigonal R̅3m space group. The structure is two-dimensional and consists of twelve C sheets 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-569517 | P1
10.43793622 10.43793650 10.43793682
13.8201 13.8201 13.8201
C 1 0.57467686 0.57467686 0.57467686
C 1 0.84163261 0.84163261 0.84163261
C 1 0.10869455 0.10869455 0.10869455
C 1 0.02481500 0.02481500 0.02481500
C 1 0.89130545 0.89130545 0.89130545
C 1 0.97518500 0.97518500 0.97518500
C 1 0.42532314 0.42532314 0.4253231... | 0.120293 | 0.120293 | false | 4.5686 | false | 9.847887 | null | null | null | C is diamond-like structured and crystallizes in the trigonal R̅3m 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 three shorter (1.54 Å) and one longer (1.56 Å) C-C bond length. In the second C site, C is bonded to four... | C | null |
mp-569567 | P1
14.52106109 14.52106102 14.52106033
9.92936 9.92936 9.92936
C 1 0.41045638 0.41045638 0.41045638
C 1 0.30369117 0.30369117 0.30369117
C 1 0.58954362 0.58954362 0.58954362
C 1 0.17260298 0.17260298 0.17260298
C 1 0.82739702 0.82739702 0.82739702
C 1 0.55342176 0.55342176 0.55342176
C 1 0.20814384 0.20814384 0.2081438... | 0.117805 | 0.117805 | false | 4.4229 | false | 9.763328 | {"reuss": 435.246, "voigt": 435.383, "vrh": 435.315} | {"reuss": 520.508, "voigt": 523.346, "vrh": 521.927} | 0.072 | C is diamond-like structured and crystallizes in the trigonal R̅3m 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 three shorter (1.54 Å) and one longer (1.57 Å) C-C bond length. In the second C site, C is bonded to four... | C | null |
mp-570087 | P1
9.14837175 9.14837129 9.14837056
23.0123 23.0123 23.0123
Gd 1 -0.00000000 -0.00000000 -0.00000000
Gd 1 0.22291110 0.22291110 0.22291110
Gd 1 0.77708890 0.77708890 0.77708890 | 0.028687 | 0.028687 | false | 0 | true | 3.070985 | 69.30784606933594 | 25.967220306396484 | null | Gd is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to twelve Gd atoms to form a mixture of corner, edge, and face-sharing GdGd₁₂ cuboctahedra. There are six shorter (3.62 Å) and six longer (3.65 Å) Gd-Gd bond lengt... | Gd | 0.000089 |
mp-610917 | P1
4.20338217 4.20338263 4.20338182
46.9659 46.9659 46.9659
O 1 0.94538528 0.94538528 0.94538528
O 1 0.05461472 0.05461472 0.05461472 | 0.012109 | 0.012109 | false | 1.3227 | false | -2.569078 | 33.924015045166016 | 22.447540283203125 | 0.48 | O₂ is beta oxygen structured and crystallizes in the trigonal R̅3m space group. The structure is zero-dimensional and consists of three O₂ clusters. O is bonded in a single-bond geometry to one O atom. The O-O bond length is 1.22 Å. | O2 | 0.000037 |
mp-611219 | P1
3.38348738 3.39434774 8.84490673
78.5149 79.0418 60.1372
Hg 1 0.00012200 0.98451900 0.00032700 | 0.228486 | 0.228486 | false | 1.7611 | false | -3.008354 | null | null | null | Hg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Hg sheet oriented in the (0, 0, 1) direction. Hg is bonded in a distorted hexagonal planar geometry to six equivalent Hg atoms. There are two shorter (3.38 Å) and four longer (3.40 Å) Hg-Hg bond lengths. | Hg | null |
mp-680372 | P1
9.84758869 9.84758949 9.84758976
55.3268 55.3268 55.3268
C 1 0.87697247 0.02952458 0.71887639
C 1 0.24902233 0.24902233 0.57134656
C 1 0.02952458 0.71887639 0.87697247
C 1 0.47184792 0.91686837 0.64475314
C 1 0.71887639 0.02952458 0.87697247
C 1 0.52815208 0.08313163 0.35524686
C 1 0.24902233 0.57134656 0.24902233
C... | 0.40915 | 0.40915 | false | 0.7159 | false | 3.218087 | null | null | null | C crystallizes in the trigonal R̅3m space group. The structure is two-dimensional and consists of three C sheets oriented in the (0, 0, 1) direction. There are six 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... | C | null |
mp-86 | P1
9.01442802 9.01442796 9.01442807
23.4569 23.4569 23.4569
Sm 1 0.00000000 -0.00000000 0.00000000
Sm 1 0.22245789 0.22245789 0.22245789
Sm 1 0.77754211 0.77754211 0.77754211 | 0.004674 | 0.004674 | false | 0 | true | 3.074211 | 36.65207290649414 | 20.198139190673828 | 0.235 | Sm is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to twelve Sm atoms to form a mixture of corner, edge, and face-sharing SmSm₁₂ cuboctahedra. There are six shorter (3.60 Å) and six longer (3.66 Å) Sm-Sm bond lengths... | Sm | 0.000016 |
mp-867126 | P1
5.07528003 5.07528003 13.02284100
101.237 78.7634 120
Rb 1 -0.00000000 -0.00000000 -0.00000000
Rb 1 0.22237661 0.77762239 0.33286716
Rb 1 0.77762239 0.22237661 0.66713284 | 0.024409 | 0.024409 | false | 0 | true | 0.072685 | 0.0002538058324716985 | -0.011131040751934052 | 0.339 | Rb is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are four inequivalent Rb sites. In the first Rb site, Rb is bonded to twelve Rb atoms to form a mixture of corner, edge, and face-sharing RbRb₁₂ cuboctahedra. There are six shorter (5.08 Å) and six longer (5.14 Å) Rb-Rb bond length... | Rb | -0.000002 |
mp-972256 | P1
4.85032329 4.85032329 4.85032366
62.8441 62.8441 62.8441
Xe 1 0.00000000 0.00000000 0.00000000 | 0 | 0 | true | 6.1673 | false | -6.742146 | null | null | null | Xe is Copper structured and crystallizes in the trigonal R̅3m space group. The structure is zero-dimensional and consists of three Xe clusters. Xe is bonded in a 1-coordinate geometry to atoms. | Xe | null |
mp-972351 | P1
3.56210431 3.56210307 8.49317320
77.895 102.105 120
Tl 1 -0.00000000 -0.00000000 0.00000000
Tl 1 0.77906001 0.22094099 0.33717803
Tl 1 0.22094099 0.77905901 0.66282197 | 0.008829 | 0.008829 | false | 0 | true | 5.725228 | 24.893959045410156 | 7.175318717956543 | null | Tl is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Tl atoms to form a mixture of corner, edge, and face-sharing TlTl₁₂ cuboctahedra. There are six shorter (3.46 Å) and six longer (3.56 Å) Tl-Tl bond lengt... | Tl | 0.009175 |
mp-972364 | P1
8.53249204 8.53249204 8.53249206
23.8365 23.8365 23.8365
Yb 1 0.00000000 0.00000000 0.00000000
Yb 1 0.22163016 0.22163016 0.22163016
Yb 1 0.77836984 0.77836984 0.77836984 | 0.000762 | 0.000762 | false | 0 | true | 1.415171 | 15.491788864135742 | 11.361435890197754 | 0.228 | Yb is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to twelve Yb atoms to form a mixture of corner, edge, and face-sharing YbYb₁₂ cuboctahedra. There are six shorter (3.44 Å) and six longer (3.52 Å) Yb-Yb bond lengths... | Yb | 0.000154 |
mp-973198 | P1
3.69724028 3.69609980 9.61398346
78.7217 101.279 119.706
Na 1 0.00000000 0.00000000 0.00000000
Na 1 0.77676300 0.22159300 0.33332400
Na 1 0.22323700 0.77840700 0.66667600 | 0.004727 | 0.004727 | false | 0 | true | 0.343249 | 8.668489456176758 | 4.3365678787231445 | null | Na is alpha Samarium structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Na sites. In the first Na site, Na is bonded to twelve Na atoms to form a mixture of corner, edge, and face-sharing NaNa₁₂ cuboctahedra. There are a spread of Na-Na bond distances ranging from 3.70-3.79 Å. In... | Na | -0.000011 |
mp-973571 | P1
8.71997290 8.71997290 8.71997314
23.0302 23.0302 23.0302
Lu 1 0.00000000 0.00000000 -0.00000000
Lu 1 0.22169139 0.22169139 0.22169139
Lu 1 0.77830861 0.77830861 0.77830861 | 0 | 0 | true | 0 | true | 2.865609 | 45.880577087402344 | 26.183334350585938 | 0.236 | Lu is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are five inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Lu atoms to form a mixture of corner, edge, and face-sharing LuLu₁₂ cuboctahedra. All Lu-Lu bond lengths are 3.48 Å. In the second Lu site, Lu is bonded t... | Lu | 0.00003 |
mp-974788 | P1
3.72850236 3.72850181 9.15342319
78.2485 101.751 120
Nd 1 0.00000000 -0.00000000 0.00000000
Nd 1 0.77747813 0.22252387 0.33243038
Nd 1 0.22252287 0.77747513 0.66757062 | 0.010862 | 0.010862 | false | 0 | true | 3.53729 | 33.091285705566406 | 15.154458045959473 | null | Nd is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Nd atoms to form a mixture of corner, edge, and face-sharing NdNd₁₂ cuboctahedra. There are six shorter (3.66 Å) and six longer (3.73 Å) Nd-Nd bond length... | Nd | 0.000027 |
mp-975065 | P1
2.76691569 2.76691620 6.88518519
78.4515 101.549 119.956
Re 1 0.00000000 0.00000000 0.00000000
Re 1 0.77773997 0.22225903 0.33347835
Re 1 0.22225803 0.77774097 0.66652065 | 0.011058 | 0.011058 | false | 0 | true | 7.203138 | 360.9747314453125 | 90.73110961914062 | 0.286 | Re is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are five inequivalent Re sites. In the first Re site, Re is bonded to twelve 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 length... | Re | 0.000023 |
mp-975590 | P1
4.03352663 4.03352663 10.38256599
101.558 78.4422 120.43
Kr 1 -0.00000000 0.00000000 0.00000000
Kr 1 0.22296001 0.77703999 0.33380969
Kr 1 0.77703999 0.22296001 0.66619031 | 0 | 0 | true | 7.1748 | false | -6.255922 | null | null | null | Kr is alpha Samarium structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six Kr clusters. Kr is bonded in a 1-coordinate geometry to atoms. | Kr | null |
mp-979286 | P1
4.63703926 4.63703926 4.63703959
80.5776 80.5776 80.5776
Xe 1 0.50000000 0.50000000 0.50000000 | 0.006008 | 0.006008 | false | 6.1713 | false | -7.016116 | null | null | null | Xe is Indium-like structured and crystallizes in the trigonal R̅3m space group. The structure is zero-dimensional and consists of three Xe clusters. Xe is bonded in a 1-coordinate geometry to atoms. | Xe | null |
mp-981544 | P1
3.75975282 3.75975282 9.25491243
78.2804 101.72 120
Pr 1 0.00000000 -0.00000000 -0.00000000
Pr 1 0.77723925 0.22276075 0.33171476
Pr 1 0.22276075 0.77723925 0.66828524 | 0.022791 | 0.022791 | false | 0 | true | 3.680321 | 32.74957275390625 | 15.557868957519531 | null | Pr is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Pr atoms to form a mixture of corner, edge, and face-sharing PrPr₁₂ cuboctahedra. There are six shorter (3.69 Å) and six longer (3.76 Å) Pr-Pr bond length... | Pr | 0.000026 |
mp-982872 | P1
3.16194796 3.16194796 3.16194785
92.5564 92.5564 92.5564
Hg 1 0.00000000 0.00000000 0.00000000 | 0.020471 | 0.020471 | false | 0 | true | 1.004698 | 14.667037010192871 | 1.1841071844100952 | null | Hg is alpha Po structured and crystallizes in the trigonal R̅3m space group. Hg is bonded to six equivalent Hg atoms to form a mixture of corner and edge-sharing HgHg₆ octahedra. The corner-sharing octahedra are not tilted. All Hg-Hg bond lengths are 3.16 Å. | Hg | 0.000028 |
mp-989737 | P1
2.94609465 2.94609465 7.40271151
101.478 78.5222 120
Ag 1 0.00000000 0.00000000 0.00000000
Ag 1 0.22228200 0.77772000 0.33315700
Ag 1 0.77772000 0.22228200 0.66684300 | 0.010382 | 0.010382 | false | 0 | true | 3.002098 | 87.71788024902344 | 29.459686279296875 | null | Ag is alpha Samarium structured and crystallizes in the trigonal R̅3m space group. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to twelve Ag atoms to form a mixture of corner, edge, and face-sharing AgAg₁₂ cuboctahedra. There are six shorter (2.94 Å) and six longer (2.95 Å) Ag-Ag bond lengths... | Ag | 0.000075 |
mp-1268191 | P1
6.75212663 6.75212655 2.47393307
90 90 120
Si 1 0.15338759 0.73153571 0.00000000
Si 1 0.26846429 0.42185189 -0.00000000
Si 1 0.57814811 0.84661241 0.00000000
Si 1 0.84661241 0.26846429 -0.00000000
Si 1 0.73153571 0.57814811 0.00000000
Si 1 0.42185189 0.15338759 -0.00000000 | 0.360044 | 0.360044 | false | 0 | true | 7.710932 | null | null | null | Si crystallizes in the hexagonal P6/m space group. Si is bonded to seven equivalent Si atoms to form a mixture of corner and edge-sharing SiSi₇ hexagonal pyramids. There are a spread of Si-Si bond distances ranging from 2.47-2.76 Å. | Si | null |
mp-582819 | P1
6.22286858 6.22453234 5.21451819
90 90 120.008
Pu 1 0.72931046 0.65555741 0.75000000
Pu 1 0.34495225 0.07389949 0.75000000
Pu 1 0.07368457 0.72907398 0.25000000
Pu 1 0.65503864 0.92607113 0.25000000
Pu 1 0.92634162 0.27093968 0.75000000
Pu 1 0.66656241 0.33335842 0.25000000
Pu 1 0.27066992 0.34445065 0.25000000
Pu 1... | 0 | 0 | true | 0 | true | 14.855821 | null | null | null | Pu is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the hexagonal P6₃/m space group. The structure is zero-dimensional and consists of two Pu clusters. There are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a distorted single-bond geometry to one Pu atom. The Pu-Pu bond length... | Pu | null |
mp-1064307 | P1
3.08031806 5.47103583 8.36933982
90 90 89.9879
Te 1 0.23643088 0.43943971 0.27807307
Te 1 0.76356912 0.56056029 0.77807307
Te 1 0.23580264 0.06096920 0.49192693
Te 1 0.76419736 0.93903080 -0.00807307 | 0.095802 | 0.095802 | false | 0 | true | 6.268241 | null | null | null | Te is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two Te ribbons oriented in the (1, 0, 0) direction. Te is bonded in a T-shaped geometry to three equivalent Te atoms. There is one shorter (2.74 Å) and two longer... | Te | null |
mp-1247808 | P1
4.86815840 7.90932954 2.74020200
90 89.9672 90
Se 1 0.92444032 0.51604581 0.76343991
Se 1 0.07555968 0.01604581 0.23656009
Se 1 0.57627912 0.71395419 0.76423288
Se 1 0.42372088 0.21395419 0.23576712 | 0.147542 | 0.147542 | false | 0 | true | 3.33763 | null | null | null | Se is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two Se ribbons oriented in the (1, 0, 0) direction. Se is bonded in a T-shaped geometry to three equivalent Se atoms. There is one shorter (2.31 Å) and two longer... | Se | null |
mp-601273 | P1
3.24766653 3.24509891 16.34697532
90 90 120.027
Sc 1 0.51965156 0.00000086 0.50000157
Sc 1 0.48034844 -0.00000086 0.00000157
Sc 1 0.99992352 0.47962171 0.33323367
Sc 1 0.47969517 0.47961706 0.16676477
Sc 1 0.00007648 0.52037829 0.83323367
Sc 1 0.52030483 0.52038294 0.66676477 | 0.127707 | 0.127707 | false | 0 | true | 3.787766 | null | null | null | Sc is Protactinium-like structured and crystallizes in the hexagonal P6_122 space group. Sc is bonded in a 10-coordinate geometry to ten equivalent Sc atoms. There are a spread of Sc-Sc bond distances ranging from 3.14-3.25 Å. | Sc | null |
mp-2018526 | P1
3.26510547 3.25953042 16.29329050
90 90 120.062
Sc 1 0.50199670 0.00000992 0.50000762
Sc 1 0.49800330 0.99999008 0.00000762
Sc 1 0.99980177 0.49569086 0.33323208
Sc 1 0.49588604 0.49568945 0.16676130
Sc 1 0.00019823 0.50430914 0.83323208
Sc 1 0.50411396 0.50431055 0.66676130 | 0.17161 | 0.17161 | false | 0 | true | 3.825971 | null | null | null | Sc is Protactinium-like structured and crystallizes in the orthorhombic C222₁ 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 3.16-3.27 Å. In the second Sc site, Sc is bonded in a 10... | Sc | null |
mp-1095086 | P1
4.98265589 4.98435733 8.20274664
89.9997 90.0001 120.012
Ta 1 0.00005837 0.32087967 0.24990085
Ta 1 0.67923441 0.67948670 0.24971596
Ta 1 0.32070144 0.00013062 0.25008130
Ta 1 0.00006119 0.67918186 0.75010075
Ta 1 0.32070070 0.32056800 0.74991765
Ta 1 0.67923906 0.99974922 0.75028368
Ta 1 0.33352920 0.66676579 0.499... | 1.329314 | 1.329314 | false | 0 | true | 3.626501 | null | null | null | Ta crystallizes in the hexagonal P6_322 space group. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 8-coordinate geometry to eight Ta atoms. There are a spread of Ta-Ta bond distances ranging from 2.66-2.93 Å. In the second Ta site, Ta is bonded in a distorted hexagonal planar geometry to ... | Ta | null |
mp-1067619 | P1
4.05040507 4.05040507 10.99335900
90 90 120
Ge 1 0.00000000 0.00000000 0.47745200
Ge 1 0.00000000 0.00000000 0.97745200
Ge 1 0.66666700 0.33333300 0.41484800
Ge 1 0.33333300 0.66666700 0.91484800 | 0.476146 | 0.476146 | false | 0 | true | 0.824172 | null | null | null | Ge is graphite structured and crystallizes in the hexagonal P6₃mc space group. The structure is two-dimensional and consists of two Ge sheets oriented in the (0, 0, 1) direction. Ge is bonded in a trigonal non-coplanar geometry to three equivalent Ge atoms. All Ge-Ge bond lengths are 2.44 Å. | Ge | null |
mp-669382 | P1
7.86000971 7.86000971 9.68637200
90 90 120
Co 1 0.00000000 0.00000000 0.35176300
Co 1 0.32649300 0.16324600 0.47793000
Co 1 0.18861700 0.37723500 0.22767200
Co 1 0.00175300 0.50087700 0.09661700
Co 1 0.81138300 0.18861700 0.72767200
Co 1 0.49912300 0.50087700 0.09661700
Co 1 0.67520500 0.83760200 0.72621000
Co 1 0.0... | 0.117662 | 0.117662 | false | 0 | true | 5.201663 | null | null | null | Co is gamma-brass-derived structured and crystallizes in the hexagonal P6₃mc space group. There are eleven inequivalent Co sites. In the first Co site, Co is bonded in a 14-coordinate geometry to fourteen Co atoms. There are a spread of Co-Co bond distances ranging from 2.40-2.84 Å. In the second Co site, Co is bonded ... | Co | null |
mp-1182684 | P1
9.33519600 10.90004800 14.52495400
90 90 90
C 1 0.16511800 0.26698000 0.88687600
C 1 0.83488200 0.76698000 0.61312400
C 1 0.33488200 0.73302000 0.38687600
C 1 0.66511800 0.23302000 0.11312400
C 1 0.15664300 0.16575100 0.82657800
C 1 0.84335700 0.66575100 0.67342200
C 1 0.34335700 0.83424900 0.32657800
C 1 0.65664300... | 1.529663 | 1.529663 | false | 0.2607 | false | -0.92855 | null | null | null | C is Indium-like structured and crystallizes in the orthorhombic P2_12_12₁ space group. The structure is zero-dimensional and consists of four C clusters. There are twenty 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 rang... | C | null |
mp-555915 | P1
7.75873527 11.65259536 21.74094906
90 90 90
S 1 0.27874543 0.94483836 0.01446011
S 1 0.91401332 0.71078879 0.00681228
S 1 0.13788455 0.80835704 0.85685477
S 1 0.71740873 0.82177611 0.98444593
S 1 0.41401332 0.28921121 0.49318772
S 1 0.58256699 0.94483925 0.50957888
S 1 0.58598668 0.21078879 0.99318772
S 1 0.34753169... | 0.013625 | 0.013625 | false | 2.5748 | false | 1.094664 | null | null | null | S is alpha-like structured and crystallizes in the orthorhombic P2_12_12₁ space group. The structure is zero-dimensional and consists of four S clusters. There are eighteen inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There is one shorter (2.05 Å) and one longer (2.06 ... | S | null |
mp-730101 | P1
7.17722434 7.18692792 7.20815403
90 90 90
H 1 0.36553261 0.72173629 0.64725933
H 1 0.86553261 0.77826371 0.35274067
H 1 0.63446739 0.22173629 0.85274067
H 1 0.13446739 0.27826371 0.14725933
H 1 0.64452235 0.14925896 0.78027071
H 1 0.14452235 0.35074104 0.21972929
H 1 0.35547765 0.64925896 0.71972929
H 1 0.85547765 0... | 0 | 0 | true | 9.7197 | false | -9.975893 | null | null | null | H₂ is Cubic alpha N2-like structured and crystallizes in the orthorhombic P2_12_12₁ space group. The structure is zero-dimensional and consists of four H₂ clusters. H is bonded in a single-bond geometry to one H atom. The H-H bond length is 0.74 Å. | H2 | null |
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