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{
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"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n4.931558 -0.000000 0.000000\n0.000000 6.279741 0.000000\n-0.000000 -0.000000 8.595314\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.521684 0.260260 0.734137 Li\n0.521684 0.739739 0.734137 Li\n0.910072 0.500000 0.927068 Li\n0.410072 0.000000 0.072932 Li\n0.021684 0.760260 0.265863 Li\n0.021684 0.239740 0.265863 Li\n0.519179 0.500000 0.359100 Fe\n0.019179 0.000000 0.640900 Fe\n0.029715 0.500000 0.584621 P\n0.529716 0.000000 0.415379 P\n0.947749 0.000000 0.968023 C\n0.447748 0.500000 0.031976 C\n0.933098 0.500000 0.411325 O\n0.343985 0.500000 0.584619 O\n0.416260 0.805459 0.324673 O\n0.416260 0.194540 0.324673 O\n0.653740 0.500000 0.126929 O\n0.200892 0.500000 0.081120 O\n0.916260 0.305460 0.675327 O\n0.503833 0.500000 0.883930 O\n0.700892 0.000000 0.918879 O\n0.153740 0.000000 0.873070 O\n0.916260 0.694540 0.675327 O\n0.433098 0.000000 0.588675 O\n0.003832 0.000000 0.116069 O\n0.843985 0.000000 0.415381 O\n",
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{
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{
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"structure_string": "Ni4 Mo6 O16\n1.0\n5.782861 -0.000000 0.000000\n-2.891430 5.008105 0.000000\n-0.000000 -0.000000 9.747857\nNi Mo O\n4 6 16\ndirect\n0.666666 0.333333 0.941954 Ni\n0.333333 0.666666 0.441954 Ni\n0.666666 0.333333 0.375275 Ni\n0.333333 0.666666 0.875276 Ni\n0.706597 0.853298 0.140204 Mo\n0.293402 0.146701 0.640204 Mo\n0.146701 0.853298 0.140204 Mo\n0.853298 0.146701 0.640204 Mo\n0.853298 0.706597 0.640204 Mo\n0.146701 0.293402 0.140204 Mo\n0.829397 0.658795 0.257104 O\n0.000000 0.000000 0.495737 O\n0.000000 0.000000 0.995738 O\n0.341204 0.170602 0.257104 O\n0.829397 0.170602 0.257104 O\n0.658795 0.829397 0.757105 O\n0.170602 0.829397 0.757105 O\n0.487680 0.975360 0.019705 O\n0.024638 0.512319 0.019705 O\n0.487680 0.512319 0.019705 O\n0.975361 0.487680 0.519705 O\n0.666666 0.333333 0.744595 O\n0.512319 0.487680 0.519705 O\n0.512319 0.024639 0.519705 O\n0.170602 0.341204 0.757105 O\n0.333333 0.666666 0.244595 O\n",
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{
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"structure_string": "H6 C12 S6 N2\n1.0\n3.819587 0.000546 -0.001351\n-0.002680 6.830271 -1.292167\n0.002545 0.018923 12.856148\nH C S N\n6 12 6 2\ndirect\n0.468343 0.534972 0.733741 H\n0.662267 0.145712 0.439351 H\n0.463280 0.872979 0.671070 H\n0.962268 0.241414 0.935989 H\n0.161723 0.968725 0.167678 H\n0.967310 0.579419 0.873304 H\n0.087215 0.552840 0.946076 C\n0.088605 0.371680 0.979271 C\n0.294106 0.906060 0.011322 C\n0.313173 0.232352 0.140437 C\n0.242508 0.700379 0.019467 C\n0.256226 0.377730 0.076451 C\n0.588166 0.561570 0.660967 C\n0.813676 0.882097 0.466582 C\n0.794928 0.208386 0.595700 C\n0.756924 0.736718 0.530584 C\n0.743309 0.414059 0.587564 C\n0.589515 0.742734 0.627777 C\n0.953494 0.158938 0.707588 S\n0.967212 0.820603 0.343782 S\n0.467150 0.293822 0.263206 S\n0.452441 0.955518 0.899420 S\n0.898274 0.500925 0.478265 S\n0.397701 0.613545 0.128755 S\n0.724500 0.080265 0.502335 N\n0.223845 0.034177 0.104688 N\n",
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{
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"structure_string": "Na6 Fe2 P2 C2 O14\n1.0\n6.571960 -0.000000 0.000000\n0.000000 5.134813 0.050044\n-0.000000 -0.009149 9.008351\nNa Fe P C O\n6 2 2 2 14\ndirect\n0.499873 0.248403 0.262696 Na\n-0.000127 0.751596 0.737304 Na\n0.500127 0.751596 0.737304 Na\n0.000127 0.248403 0.262696 Na\n0.750000 0.234228 0.917761 Na\n0.250000 0.765771 0.082238 Na\n0.250000 0.221353 0.645180 Fe\n0.750000 0.778646 0.354820 Fe\n0.250000 0.701141 0.412867 P\n0.750000 0.298858 0.587132 P\n0.250000 0.272226 0.941203 C\n0.750000 0.727773 0.058797 C\n0.250000 0.837408 0.564621 O\n0.750000 0.162591 0.435379 O\n0.561387 0.222201 0.683239 O\n0.061387 0.777799 0.316760 O\n0.438613 0.777799 0.316760 O\n0.938613 0.222201 0.683239 O\n0.250000 0.047127 0.875297 O\n0.250000 0.283938 0.084829 O\n0.750000 0.516301 0.139293 O\n0.250000 0.483698 0.860707 O\n0.750000 0.952872 0.124703 O\n0.250000 0.399646 0.437217 O\n0.750000 0.716061 0.915170 O\n0.750000 0.600353 0.562782 O\n",
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"structure_string": "Rb4 Na8 Co4 O10\n1.0\n6.472495 -0.000000 0.000000\n0.000000 6.472495 0.000000\n-0.000000 -0.000000 10.038521\nRb Na Co O\n4 8 4 10\ndirect\n0.302018 0.302018 -0.000000 Rb\n0.197982 0.802017 0.500000 Rb\n0.802017 0.197982 0.500000 Rb\n0.697982 0.697982 -0.000000 Rb\n-0.000000 0.500000 0.750000 Na\n0.500000 0.000000 0.750000 Na\n0.000000 0.000000 0.776162 Na\n0.500000 0.000000 0.250000 Na\n0.500000 0.500000 0.276162 Na\n0.500000 0.500000 0.723837 Na\n0.000000 0.000000 0.223837 Na\n-0.000000 0.500000 0.250000 Na\n0.289769 0.289769 0.500000 Co\n0.210230 0.789769 -0.000000 Co\n0.710230 0.710230 0.500000 Co\n0.789769 0.210230 -0.000000 Co\n0.777146 0.777146 0.330385 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.722853 0.277146 0.830385 O\n0.277146 0.722853 0.830385 O\n0.222854 0.222854 0.330385 O\n0.777146 0.777146 0.669615 O\n0.222854 0.222854 0.669615 O\n0.722853 0.277146 0.169615 O\n0.277146 0.722853 0.169615 O\n",
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"created_at": "2022-09-04T14:38:43.906392Z",
"updated_at": "2022-09-04T14:38:43.906409Z",
"structure_string": "Li2 Co8 O16\n1.0\n5.342411 -0.041855 1.590628\n2.870509 4.778119 -0.051352\n-0.087480 -0.045000 9.753730\nLi Co O\n2 8 16\ndirect\n0.999669 0.249499 0.249834 Li\n0.000331 0.750500 0.750166 Li\n0.499999 0.500002 0.500000 Co\n0.000003 -0.000001 0.500000 Co\n-0.000003 0.500002 0.000000 Co\n0.500002 -0.000003 0.000000 Co\n0.500016 0.750014 0.250008 Co\n0.500001 0.500001 0.000000 Co\n0.499999 -0.000002 0.500000 Co\n0.499985 0.249985 0.749992 Co\n0.711409 0.642729 0.380921 O\n0.261860 0.867536 0.605703 O\n0.261841 0.367513 0.105700 O\n0.288591 0.357271 0.619080 O\n0.288609 0.857236 0.119076 O\n0.711392 0.142763 0.880924 O\n0.738158 0.632487 0.894302 O\n0.263984 0.645992 0.381985 O\n0.261828 0.592323 0.880918 O\n0.261810 0.092319 0.380910 O\n0.263960 0.145978 0.881988 O\n0.738173 0.407677 0.119082 O\n0.736017 0.354008 0.618016 O\n0.736040 0.854021 0.118012 O\n0.738141 0.132463 0.394296 O\n0.738190 0.907679 0.619091 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.912312069536215,
"density_atomic": 0.10375139882226524,
"volume": 250.5990309059848,
"volume_molar": 5.804394763213196,
"formula_full": "Li2 Co8 O16",
"formula_reduced": "Li(CoO2)4",
"formula_anonymous": "AB4C8",
"energy_above_hull": 3.034581661538462,
"spacegroup": 166
},
{
"id": "jvasp-13793",
"created_at": "2022-09-04T14:38:39.236960Z",
"updated_at": "2022-09-04T14:38:39.236986Z",
"structure_string": "Ta4 Zn6 O16\n1.0\n5.793257 -0.239160 2.103138\n-0.154042 5.796145 2.103138\n-0.215493 -0.212351 9.584484\nTa Zn O\n4 6 16\ndirect\n0.223970 0.939351 0.872340 Ta\n0.776032 0.060650 0.127659 Ta\n0.939351 0.223969 0.372340 Ta\n0.060650 0.776032 0.627659 Ta\n0.365902 0.318719 0.494430 Zn\n0.681282 0.634099 0.005570 Zn\n0.634099 0.681282 0.505569 Zn\n0.318719 0.365902 0.994430 Zn\n0.762331 0.237670 0.750000 Zn\n0.237671 0.762331 0.250000 Zn\n0.985359 0.715807 0.855537 O\n0.284194 0.014642 0.644463 O\n0.141427 0.938590 0.395858 O\n0.820279 0.573964 0.645463 O\n0.938591 0.141427 0.895858 O\n0.715807 0.985359 0.355537 O\n0.014642 0.284194 0.144463 O\n0.420484 0.691635 0.908044 O\n0.308367 0.579518 0.591955 O\n0.579518 0.308366 0.091955 O\n0.691635 0.420484 0.408045 O\n0.573965 0.820279 0.145463 O\n0.179722 0.426037 0.354537 O\n0.426037 0.179722 0.854536 O\n0.858574 0.061411 0.604141 O\n0.061411 0.858574 0.104142 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ta",
"Zn",
"O"
],
"chemical_system": "O-Ta-Zn",
"density": 6.971094235415033,
"density_atomic": 0.0795419842629132,
"volume": 326.871403082694,
"volume_molar": 7.571021537625696,
"formula_full": "Ta4 Zn6 O16",
"formula_reduced": "Ta2Zn3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.461259046153846,
"spacegroup": 15
}
]
}