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"structure_string": "Rb4 Pd2 N4 Cl4 O8\n1.0\n6.721273 0.000000 -3.444413\n-0.000000 7.641292 0.000000\n0.110478 -0.000000 8.495584\nRb Pd N Cl O\n4 2 4 4 8\ndirect\n0.862912 0.000000 0.725825 Rb\n0.637087 0.500000 0.274175 Rb\n0.362913 0.500000 0.725825 Rb\n0.137087 0.000000 0.274175 Rb\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.133974 0.500000 0.267949 N\n0.366026 0.000000 0.732051 N\n0.633974 0.000000 0.267949 N\n0.866025 0.500000 0.732051 N\n0.218697 0.718869 0.000000 Cl\n0.781302 0.281131 0.000000 Cl\n0.281302 0.218869 0.000000 Cl\n0.718697 0.781131 0.000000 Cl\n0.779635 0.097613 0.351137 O\n0.220365 0.902386 0.648863 O\n0.279635 0.402386 0.351136 O\n0.720365 0.597613 0.648863 O\n0.071502 0.597613 0.351136 O\n0.928498 0.402386 0.648863 O\n0.571501 0.902386 0.351137 O\n0.428498 0.097613 0.648863 O\n",
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{
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"structure_string": "K2 Sn2 S2 O8 F2\n1.0\n6.045359 -0.007108 0.036065\n-2.379128 6.711920 0.004350\n-1.512703 -2.812699 6.398006\nK Sn S O F\n2 2 2 8 2\ndirect\n0.690080 0.338738 0.130603 K\n0.309921 0.661262 0.869399 K\n0.877854 0.945924 0.707507 Sn\n0.122146 0.054076 0.292495 Sn\n0.672517 0.357275 0.656633 S\n0.327484 0.642725 0.343368 S\n0.522335 0.645391 0.249513 O\n0.477666 0.354609 0.750489 O\n0.182760 0.423810 0.335821 O\n0.146647 0.706139 0.230838 O\n0.553711 0.198767 0.431606 O\n0.446290 0.801233 0.568396 O\n0.817241 0.576190 0.664181 O\n0.853353 0.293861 0.769164 O\n0.233168 0.025319 0.024098 F\n0.766832 0.974681 0.975904 F\n",
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"structure_string": "K2 Na2 Sm2 Ta2 O10\n1.0\n5.718678 0.000000 -0.000000\n0.000000 5.718678 0.000000\n-0.000000 0.000000 8.257903\nK Na Sm Ta O\n2 2 2 2 10\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.241445 Na\n0.000000 0.500000 0.758555 Na\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.500000 0.259013 Ta\n0.500000 0.000000 0.740986 Ta\n0.267954 0.232047 0.669183 O\n0.732047 0.767954 0.669183 O\n0.267954 0.767954 0.669183 O\n0.232047 0.732047 0.330817 O\n0.000000 0.500000 0.033452 O\n0.232047 0.267954 0.330817 O\n0.767954 0.267954 0.330817 O\n0.732047 0.232047 0.669183 O\n0.767954 0.732047 0.330817 O\n0.500000 0.000000 0.966548 O\n",
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"structure_string": "Li1 Mn3 Al2 H6 O12\n1.0\n5.030389 -0.037320 0.010987\n-2.482786 4.375112 0.010761\n-0.869362 -1.479678 9.465502\nLi Mn Al H O\n1 3 2 6 12\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.666599 0.333401 0.000000 Mn\n0.333400 0.666599 0.000000 Mn\n0.166668 0.833332 0.500000 Al\n0.833332 0.166667 0.500000 Al\n0.569583 0.917417 0.708940 H\n0.917422 0.569584 0.708941 H\n0.221830 0.221829 0.708930 H\n0.430416 0.082582 0.291060 H\n0.778170 0.778170 0.291070 H\n0.082577 0.430415 0.291059 H\n0.299047 0.299046 0.897397 O\n0.823732 0.823731 0.394981 O\n0.700952 0.700953 0.102603 O\n0.465032 0.106321 0.394972 O\n0.367495 0.034040 0.102584 O\n0.106319 0.465031 0.394973 O\n0.034039 0.367495 0.102584 O\n0.965961 0.632504 0.897416 O\n0.893680 0.534968 0.605027 O\n0.632504 0.965959 0.897416 O\n0.534967 0.893678 0.605028 O\n0.176268 0.176268 0.605019 O\n",
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"structure_string": "H2 C6 S4 N2 O2\n1.0\n4.127794 -0.002097 0.356320\n0.113596 4.425245 0.046546\n-0.027881 -0.066929 12.106913\nH C S N O\n2 6 4 2 2\ndirect\n0.921696 0.730591 0.361114 H\n0.421681 0.730600 0.861114 H\n0.857660 0.688396 0.197195 C\n0.357649 0.688405 0.697195 C\n0.389645 0.165489 0.806716 C\n0.889657 0.165480 0.306717 C\n0.734356 0.372850 0.225102 C\n0.234346 0.372859 0.725101 C\n0.464072 0.296460 0.930161 S\n0.964076 0.296451 0.430162 S\n0.916792 0.793562 0.067931 S\n0.416790 0.793569 0.567931 S\n0.895441 0.860450 0.289915 N\n0.395423 0.860459 0.789915 N\n0.482864 0.293576 0.188113 O\n0.982852 0.293583 0.688111 O\n",
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"structure_string": "Li2 Al2 P2 H2 O10\n1.0\n2.787375 3.864974 -1.674099\n-3.171860 3.878085 1.491344\n0.003325 -0.004612 7.072909\nLi Al P H O\n2 2 2 2 10\ndirect\n0.249410 0.389907 0.683452 Li\n0.750589 0.610092 0.316547 Li\n0.000000 0.000000 0.000000 Al\n-0.000000 0.000001 0.500000 Al\n0.674373 0.639966 0.732032 P\n0.325626 0.360033 0.267967 P\n0.652172 0.072026 0.150927 H\n0.347827 0.927974 0.849072 H\n0.261740 0.211399 0.104464 O\n0.738259 0.788601 0.895536 O\n0.881400 0.670942 0.610558 O\n0.118599 0.329057 0.389442 O\n0.305646 0.668569 0.162371 O\n0.643506 0.238560 0.430106 O\n0.694353 0.331431 0.837628 O\n0.856914 0.960925 0.224124 O\n0.356493 0.761439 0.569893 O\n0.143085 0.039075 0.775875 O\n",
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"structure_string": "Co2 P2 H12 O12 F2\n1.0\n4.662550 0.043509 -0.778757\n-0.247927 5.579127 -0.590455\n0.108080 -0.073585 10.239612\nCo P H O F\n2 2 12 12 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.063387 0.827613 0.692414 P\n0.936612 0.172387 0.307586 P\n0.127669 0.253316 0.612911 H\n0.351388 0.459065 0.595414 H\n0.648612 0.540935 0.404586 H\n0.530997 0.220596 0.896835 H\n0.469002 0.779403 0.103165 H\n0.872330 0.746684 0.387089 H\n0.255380 0.814060 0.211617 H\n0.259523 0.439632 0.076329 H\n0.740476 0.560367 0.923671 H\n0.491153 0.232773 0.104353 H\n0.508846 0.767227 0.895646 H\n0.744619 0.185940 0.788383 H\n0.331263 0.285840 0.607147 O\n0.668737 0.714159 0.392853 O\n0.732292 0.242157 0.883736 O\n0.267707 0.757843 0.116264 O\n0.308081 0.271781 0.047169 O\n0.691918 0.728219 0.952831 O\n0.724332 0.235889 0.402236 O\n0.854659 0.021841 0.652262 O\n0.275668 0.764111 0.597764 O\n0.798067 0.123114 0.161295 O\n0.201932 0.876886 0.838705 O\n0.145341 0.978159 0.347738 O\n0.871210 0.587390 0.684130 F\n0.128790 0.412610 0.315870 F\n",
"nsites": 30,
"nelements": 5,
"elements": [
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"P",
"H",
"O",
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],
"chemical_system": "Co-F-H-O-P",
"density": 2.626617268501787,
"density_atomic": 0.11247620688208138,
"volume": 266.7230770988892,
"volume_molar": 5.354146380766144,
"formula_full": "Co2 P2 H12 O12 F2",
"formula_reduced": "CoPH6O6F",
"formula_anonymous": "ABCD6E6",
"energy_above_hull": 2.8908231788333336,
"spacegroup": 2
},
{
"id": "jvasp-103083",
"created_at": "2022-09-04T14:36:43.929150Z",
"updated_at": "2022-09-04T14:36:43.929179Z",
"structure_string": "K1 Ba1 Li1 Zn1 F6\n1.0\n4.962240 -0.000000 2.864950\n1.654080 4.678444 2.864950\n0.000000 0.000000 5.729901\nK Ba Li Zn F\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Li\n0.750000 0.749999 0.750000 Zn\n0.001620 0.498379 0.498380 F\n0.001620 0.001620 0.498380 F\n0.498380 0.001620 0.498380 F\n0.498380 0.498379 0.001620 F\n0.001620 0.498379 0.001620 F\n0.498380 0.001620 0.001620 F\n",
"nsites": 10,
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"elements": [
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"Zn",
"F"
],
"chemical_system": "Ba-F-K-Li-Zn",
"density": 4.528444178374576,
"density_atomic": 0.07517504227118958,
"volume": 133.0228716589953,
"volume_molar": 8.010824574298846,
"formula_full": "K1 Ba1 Li1 Zn1 F6",
"formula_reduced": "KBaLiZnF6",
"formula_anonymous": "ABCDE6",
"energy_above_hull": 0.0,
"spacegroup": 216
}
]
}