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{
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{
"id": "mp-1210766",
"created_at": "2022-09-04T14:39:43.270026Z",
"structure_string": "Rb10 H2 W6 S8 N4 O28\n1.0\n9.484521 0.000000 0.000000\n-4.446439 10.480773 0.000000\n-0.867796 -3.329116 11.537366\nRb H W S N O\n10 2 6 8 4 28\ndirect\n0.114816 0.171269 0.259018 Rb\n0.885184 0.828731 0.740982 Rb\n0.200636 0.831233 0.078924 Rb\n0.799364 0.168767 0.921076 Rb\n0.310701 0.835510 0.714550 Rb\n0.689299 0.164490 0.285450 Rb\n0.319370 0.521690 0.048912 Rb\n0.680630 0.478310 0.951088 Rb\n0.359307 0.485989 0.672822 Rb\n0.640693 0.514011 0.327178 Rb\n0.000000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 H\n0.011770 0.846636 0.429413 W\n0.988230 0.153364 0.570587 W\n0.706494 0.883235 0.461275 W\n0.293506 0.116765 0.538725 W\n0.364173 0.874847 0.414638 W\n0.635827 0.125153 0.585362 W\n0.795864 0.836044 0.158045 S\n0.204136 0.163956 0.841955 S\n0.280373 0.569494 0.386935 S\n0.719627 0.430506 0.613065 S\n0.001047 0.461730 0.200265 S\n0.998953 0.538270 0.799735 S\n0.593605 0.801098 0.942569 S\n0.406395 0.198902 0.057431 S\n0.786354 0.857135 0.017148 N\n0.213646 0.142865 0.982852 N\n0.081625 0.522642 0.349966 N\n0.918375 0.477358 0.650034 N\n0.320286 0.456024 0.352893 O\n0.679714 0.543976 0.647107 O\n0.072070 0.574438 0.153026 O\n0.927930 0.425562 0.846974 O\n0.834140 0.420672 0.200491 O\n0.165860 0.579328 0.799509 O\n0.541956 0.656185 0.903268 O\n0.458044 0.343815 0.096732 O\n0.875986 0.993293 0.028348 O\n0.124014 0.006707 0.971652 O\n0.685931 0.698387 0.143635 O\n0.314069 0.301613 0.856365 O\n0.617577 0.863326 0.846715 O\n0.382423 0.136674 0.153285 O\n0.759849 0.937305 0.234085 O\n0.240151 0.062695 0.765915 O\n0.497288 0.840981 0.019342 O\n0.502712 0.159019 0.980658 O\n0.351784 0.670035 0.322332 O\n0.648216 0.329965 0.677668 O\n0.006128 0.428405 0.408867 O\n0.993872 0.571595 0.591133 O\n0.313860 0.629694 0.512179 O\n0.686140 0.370306 0.487821 O\n0.960152 0.860721 0.186413 O\n0.039848 0.139279 0.813587 O\n0.036271 0.347912 0.148033 O\n0.963729 0.652088 0.851967 O\n",
"nsites": 58,
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],
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"density_atomic": 0.05057228844240919,
"volume": 1146.8731549700258,
"volume_molar": 11.907985470853085,
"formula_full": "Rb10 H2 W6 S8 N4 O28",
"formula_reduced": "Rb5HW3S4(NO7)2",
"formula_anonymous": "AB2C3D4E5F14",
"energy": -357.63526466,
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"band_gap": 0.2521999999999997,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.025000Z",
"spacegroup": 2
},
{
"id": "mp-1235984",
"created_at": "2022-09-04T14:39:48.596361Z",
"structure_string": "Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.383752 3.359286 -3.709999\n-5.260185 3.169364 3.716286\n0.324338 0.002485 7.926746\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.123890 0.046713 0.987494 Ba\n0.668356 0.805085 0.183869 Li\n0.014930 0.012357 0.499614 Al\n0.519395 0.006451 0.516753 Al\n0.010989 0.509497 0.499869 Al\n0.281486 0.727596 0.854454 P\n0.733145 0.284959 0.149038 P\n0.330025 0.685513 0.364811 H\n0.702772 0.336898 0.651881 H\n0.345952 0.659109 0.081049 O\n0.632476 0.337541 0.926720 O\n0.143025 0.872853 0.759136 O\n0.854922 0.121041 0.236514 O\n0.124593 0.501326 0.774829 O\n0.509901 0.890461 0.780758 O\n0.527010 0.127639 0.252493 O\n0.907071 0.514430 0.226739 O\n0.323552 0.691707 0.482008 O\n0.701767 0.329468 0.531141 O\n0.806090 0.978205 0.607804 O\n0.033569 0.221716 0.587126 O\n0.982260 0.798342 0.398354 O\n0.217107 0.037549 0.398256 O\n",
"nsites": 23,
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"elements": [
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"Li",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-Ba-H-Li-O-P",
"density": 3.0091057225149656,
"density_atomic": 0.0812188694658333,
"volume": 283.18542416643106,
"volume_molar": 7.414706458741537,
"formula_full": "Ba1 Li1 Al3 P2 H2 O14",
"formula_reduced": "BaLiAl3P2(HO7)2",
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"energy": -161.3244928,
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"updated_at": "2021-11-28T01:34:40.645000Z",
"spacegroup": 1
},
{
"id": "mp-556622",
"created_at": "2022-09-04T14:40:00.460053Z",
"structure_string": "Tl16 Os8 C8 Br16 O8 F24\n1.0\n12.031761 0.000000 0.000000\n0.000000 11.524739 0.000000\n0.000000 11.110902 14.085431\nTl Os C Br O F\n16 8 8 16 8 24\ndirect\n0.937915 0.500853 0.369999 Tl\n0.062085 0.499147 0.630001 Tl\n0.835997 0.488164 0.063234 Tl\n0.437915 0.499147 0.130001 Tl\n0.443344 0.986697 0.650253 Tl\n0.664003 0.488164 0.563234 Tl\n0.335997 0.511836 0.436766 Tl\n0.943344 0.013303 0.849747 Tl\n0.156183 0.212605 0.265748 Tl\n0.343817 0.212605 0.765748 Tl\n0.562085 0.500853 0.869999 Tl\n0.843817 0.787395 0.734252 Tl\n0.164003 0.511836 0.936766 Tl\n0.656183 0.787395 0.234252 Tl\n0.556656 0.013303 0.349747 Tl\n0.056656 0.986697 0.150253 Tl\n0.106026 0.180582 0.611871 Os\n0.099010 0.640335 0.095523 Os\n0.900990 0.359665 0.904477 Os\n0.400990 0.640335 0.595523 Os\n0.393974 0.180582 0.111871 Os\n0.606026 0.819418 0.888129 Os\n0.893974 0.819418 0.388129 Os\n0.599010 0.359665 0.404477 Os\n0.673587 0.184651 0.476265 C\n0.400553 0.152075 0.022929 C\n0.173587 0.815349 0.023735 C\n0.326413 0.815349 0.523735 C\n0.826413 0.184651 0.976265 C\n0.099447 0.152075 0.522929 C\n0.599447 0.847925 0.977071 C\n0.900553 0.847925 0.477071 C\n0.387254 0.911891 0.245950 Br\n0.932834 0.759425 0.103618 Br\n0.315406 0.575197 0.742707 Br\n0.887254 0.088109 0.254050 Br\n0.567166 0.759425 0.603618 Br\n0.100064 0.812227 0.380316 Br\n0.112746 0.911891 0.745950 Br\n0.612746 0.088109 0.754050 Br\n0.684594 0.424803 0.257293 Br\n0.600064 0.187773 0.119684 Br\n0.432834 0.240575 0.396382 Br\n0.899936 0.187773 0.619684 Br\n0.399936 0.812227 0.880316 Br\n0.184594 0.575197 0.242707 Br\n0.815406 0.424803 0.757293 Br\n0.067166 0.240575 0.896382 Br\n0.092091 0.135584 0.464555 O\n0.280215 0.930224 0.478761 O\n0.407909 0.135584 0.964555 O\n0.219785 0.930224 0.978761 O\n0.907909 0.864416 0.535445 O\n0.780215 0.069776 0.021239 O\n0.592091 0.864416 0.035445 O\n0.719785 0.069776 0.521239 O\n0.389320 0.217875 0.213503 F\n0.513207 0.561290 0.322901 F\n0.892518 0.596866 0.481419 F\n0.226670 0.195854 0.114103 F\n0.107482 0.403134 0.518581 F\n0.773330 0.804146 0.885897 F\n0.971823 0.341941 0.013548 F\n0.213956 0.514980 0.092780 F\n0.286044 0.514980 0.592780 F\n0.471823 0.658059 0.486452 F\n0.110680 0.217875 0.713503 F\n0.028177 0.658059 0.986452 F\n0.528177 0.341941 0.513548 F\n0.607482 0.596866 0.981419 F\n0.486793 0.438710 0.677099 F\n0.713956 0.485020 0.407220 F\n0.013207 0.438710 0.177099 F\n0.786044 0.485020 0.907220 F\n0.273330 0.195854 0.614103 F\n0.986793 0.561290 0.822901 F\n0.726670 0.804146 0.385897 F\n0.889320 0.782125 0.286497 F\n0.610680 0.782125 0.786497 F\n0.392518 0.403134 0.018581 F\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Tl",
"Os",
"C",
"Br",
"O",
"F"
],
"chemical_system": "Br-C-F-O-Os-Tl",
"density": 5.739225251274267,
"density_atomic": 0.04095996258783928,
"volume": 1953.1267839524694,
"volume_molar": 14.702505518859848,
"formula_full": "Tl16 Os8 C8 Br16 O8 F24",
"formula_reduced": "Tl2OsCBr2OF3",
"formula_anonymous": "ABCD2E2F3",
"energy": -433.31884038,
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"updated_at": "2021-11-28T01:34:45.169000Z",
"spacegroup": 14
},
{
"id": "mp-1223921",
"created_at": "2022-09-04T14:39:45.990347Z",
"structure_string": "K2 V1 Co6 Cu2 As5 O24\n1.0\n6.935472 0.000000 0.000000\n-2.469765 8.590822 0.000000\n-2.475565 -1.102904 8.522246\nK V Co Cu As O\n2 1 6 2 5 24\ndirect\n0.249793 0.985787 0.014011 K\n0.749811 0.013489 0.986298 K\n0.372398 0.645937 0.878182 V\n0.129592 0.377509 0.061013 Co\n0.368976 0.940575 0.622577 Co\n0.870281 0.622907 0.940553 Co\n0.629928 0.059786 0.377861 Co\n0.249575 0.256472 0.742670 Co\n0.751304 0.741123 0.257772 Co\n0.249962 0.501524 0.497162 Cu\n0.750076 0.497357 0.502929 Cu\n0.749803 0.285663 0.714431 As\n0.250586 0.715090 0.285992 As\n0.127685 0.122323 0.352739 As\n0.627761 0.352627 0.122659 As\n0.871915 0.877291 0.647027 As\n0.818910 0.406602 0.028864 O\n0.680500 0.971234 0.593053 O\n0.175559 0.592921 0.971157 O\n0.319778 0.028472 0.406928 O\n0.382052 0.330833 0.989572 O\n0.117856 0.010160 0.669989 O\n0.622467 0.672165 0.012622 O\n0.881894 0.990664 0.330206 O\n0.975831 0.250521 0.825891 O\n0.523900 0.174100 0.749735 O\n0.025247 0.751100 0.174626 O\n0.476389 0.826269 0.249814 O\n0.625358 0.174467 0.184379 O\n0.874102 0.815664 0.825217 O\n0.375413 0.824665 0.812998 O\n0.126302 0.184463 0.174570 O\n0.236310 0.515848 0.276248 O\n0.264774 0.724216 0.485230 O\n0.763994 0.484902 0.724257 O\n0.736608 0.276417 0.515330 O\n0.185960 0.275657 0.499802 O\n0.311570 0.498855 0.719996 O\n0.814142 0.723868 0.499412 O\n0.685640 0.500478 0.276226 O\n",
"nsites": 40,
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"formula_full": "K2 V1 Co6 Cu2 As5 O24",
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{
"id": "mp-1236216",
"created_at": "2022-09-04T14:39:59.708785Z",
"structure_string": "Li1 Bi3 Pb1 W1 Cl1 O8\n1.0\n3.932445 0.000000 0.000000\n0.000000 3.932445 0.000000\n0.000000 0.000000 15.372688\nLi Bi Pb W Cl O\n1 3 1 1 1 8\ndirect\n0.000000 0.000000 0.239472 Li\n0.500000 0.500000 0.198630 Bi\n0.000000 0.000000 0.398716 Bi\n0.000000 0.000000 0.643497 Bi\n0.500000 0.500000 0.809874 Pb\n0.000000 0.000000 0.997261 W\n0.500000 0.500000 0.478484 Cl\n0.000000 0.000000 0.127747 O\n0.500000 0.000000 0.002769 O\n0.000000 0.500000 0.002769 O\n0.000000 0.000000 0.876289 O\n0.500000 0.000000 0.709231 O\n0.000000 0.500000 0.709231 O\n0.500000 0.000000 0.284274 O\n0.000000 0.500000 0.284274 O\n",
"nsites": 15,
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"formula_full": "Li1 Bi3 Pb1 W1 Cl1 O8",
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"spacegroup": 99
},
{
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},
{
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},
{
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"structure_string": "Al4 Si4 H10 C4 N2 O20\n1.0\n4.513466 2.609473 0.000000\n-4.513466 2.609473 0.000000\n0.000000 0.757099 21.544804\nAl Si H C N O\n4 4 10 4 2 20\ndirect\n0.940274 0.747286 0.658485 Al\n0.747286 0.940274 0.158485 Al\n0.613234 0.096569 0.657843 Al\n0.096569 0.613234 0.157843 Al\n0.271523 0.780952 0.531154 Si\n0.780952 0.271523 0.031154 Si\n0.930926 0.100670 0.530952 Si\n0.100670 0.930926 0.030952 Si\n0.281199 0.170618 0.730372 H\n0.170618 0.281199 0.230372 H\n0.010705 0.401500 0.736968 H\n0.401500 0.010705 0.236968 H\n0.575614 0.719918 0.742532 H\n0.719918 0.575614 0.242532 H\n0.067030 0.366158 0.897623 H\n0.366158 0.067030 0.397623 H\n0.616304 0.605156 0.929181 H\n0.605156 0.616304 0.429181 H\n0.256368 0.452274 0.863806 C\n0.452274 0.256368 0.363806 C\n0.658354 0.936779 0.869670 C\n0.936779 0.658354 0.369670 C\n0.543872 0.669229 0.890489 N\n0.669229 0.543872 0.390489 N\n0.243762 0.400065 0.809265 O\n0.400065 0.243762 0.309265 O\n0.080783 0.919567 0.499385 O\n0.919567 0.080783 0.999385 O\n0.138749 0.444331 0.506112 O\n0.444331 0.138749 0.006112 O\n0.606271 0.967420 0.498033 O\n0.967420 0.606271 0.998033 O\n0.278826 0.810735 0.605740 O\n0.810735 0.278826 0.105740 O\n0.895079 0.051226 0.605628 O\n0.051226 0.895079 0.105628 O\n0.683486 0.432669 0.608055 O\n0.432669 0.683486 0.108055 O\n0.271702 0.022724 0.702583 O\n0.022724 0.271702 0.202583 O\n0.881792 0.412413 0.706414 O\n0.412413 0.881792 0.206414 O\n0.659873 0.804013 0.701709 O\n0.804013 0.659873 0.201709 O\n",
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}
]
}