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{
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{
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"structure_string": "Zn16 S16\n1.0\n3.841538 -0.000000 0.000000\n-1.920768 3.326870 -0.000000\n0.000000 -0.000000 50.226267\nZn S\n16 16\ndirect\n0.333333 0.666667 0.624979 Zn\n0.333333 0.666667 0.812378 Zn\n0.666667 0.333333 0.874934 Zn\n-0.000000 -0.000000 0.562495 Zn\n0.333333 0.666667 0.937521 Zn\n0.333333 0.666667 0.437506 Zn\n-0.000000 -0.000000 0.187558 Zn\n0.666667 0.333333 0.687455 Zn\n-0.000000 -0.000000 0.000053 Zn\n0.666667 0.333333 0.312518 Zn\n0.333333 0.666667 0.250034 Zn\n0.666667 0.333333 0.500002 Zn\n0.333333 0.666667 0.062651 Zn\n-0.000000 -0.000000 0.375010 Zn\n0.666667 0.333333 0.125091 Zn\n-0.000000 -0.000000 0.749923 Zn\n-0.000000 -0.000000 0.046990 S\n-0.000000 -0.000000 0.609348 S\n0.333333 0.666667 0.859211 S\n-0.000000 -0.000000 0.421867 S\n0.333333 0.666667 0.671829 S\n-0.000000 -0.000000 0.796765 S\n0.666667 0.333333 0.921867 S\n0.333333 0.666667 0.109476 S\n0.666667 0.333333 0.734301 S\n0.666667 0.333333 0.546859 S\n0.666667 0.333333 0.359373 S\n0.333333 0.666667 0.296886 S\n-0.000000 -0.000000 0.234407 S\n0.666667 0.333333 0.171936 S\n0.333333 0.666667 0.984335 S\n0.333333 0.666667 0.484363 S\n",
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{
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"structure_string": "H10 C16 N2 O4\n1.0\n4.012079 0.069107 0.197043\n1.677582 6.920680 1.567909\n0.395676 0.012248 11.201258\nH C N O\n10 16 2 4\ndirect\n0.190618 0.777453 0.043898 H\n0.620755 0.794175 0.308134 H\n0.337263 0.786959 0.688861 H\n0.130190 0.141051 0.643138 H\n0.691001 0.277217 0.544009 H\n0.387350 0.149949 0.259114 H\n0.888095 0.650218 0.759212 H\n0.836120 0.287102 0.188854 H\n0.629151 0.641179 0.143146 H\n0.121395 0.294440 0.808232 H\n0.221516 0.169644 0.445707 C\n0.505787 0.553947 0.539572 C\n0.478915 0.765812 0.501221 C\n0.351259 0.867428 0.594940 C\n0.509199 0.869592 0.381155 C\n0.378576 0.071364 0.353842 C\n0.227219 0.066495 0.568250 C\n0.025664 0.379376 0.416824 C\n0.850529 0.367591 0.094956 C\n0.978646 0.266011 0.001254 C\n0.009464 0.369828 0.881230 C\n0.878897 0.571604 0.853918 C\n0.726542 0.566661 0.068269 C\n0.721341 0.669852 0.945744 C\n0.525515 0.879588 0.916822 C\n0.005506 0.054145 0.039543 C\n0.237058 0.905618 0.995487 N\n0.737330 0.405383 0.495548 N\n0.102311 0.506722 0.335407 O\n0.602283 0.006911 0.835415 O\n0.799404 0.999541 0.119933 O\n0.299722 0.499402 0.619996 O\n",
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{
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"created_at": "2022-09-04T14:36:31.645453Z",
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"structure_string": "Ta2 P8 S12 Cl10\n1.0\n6.737700 -0.005476 -0.673386\n-2.769641 10.441271 -2.135082\n0.015172 0.036961 11.287070\nTa P S Cl\n2 8 12 10\ndirect\n0.481525 0.736016 0.857718 Ta\n0.518475 0.263983 0.142282 Ta\n0.968481 0.574854 0.283793 P\n0.277020 0.834631 0.456475 P\n0.946706 0.803491 0.511899 P\n0.031519 0.425145 0.716207 P\n0.053293 0.196508 0.488100 P\n0.722979 0.165368 0.543525 P\n0.054296 0.125154 0.773100 P\n0.945703 0.874845 0.226900 P\n0.893169 0.669906 0.149018 S\n0.793414 0.886567 0.383853 S\n0.206586 0.113433 0.616147 S\n0.078949 0.611315 0.791687 S\n0.816024 0.602661 0.436648 S\n0.921051 0.388685 0.208313 S\n0.746207 0.060657 0.682629 S\n0.278517 0.645973 0.359232 S\n0.721483 0.354026 0.640767 S\n0.183975 0.397338 0.563352 S\n0.253792 0.939343 0.317371 S\n0.106831 0.330093 0.850982 S\n0.441278 0.457266 0.134080 Cl\n0.187248 0.136859 0.089525 Cl\n0.558721 0.542733 0.865920 Cl\n0.672738 0.099343 0.171532 Cl\n0.515035 0.693702 0.647776 Cl\n0.414705 0.760375 0.058845 Cl\n0.484964 0.306298 0.352223 Cl\n0.585294 0.239625 0.941155 Cl\n0.327261 0.900656 0.828468 Cl\n0.812751 0.863140 0.910475 Cl\n",
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"structure_string": "Ca4 Ti4 Ge4 O20\n1.0\n0.000000 6.700561 -0.036093\n8.962680 0.000000 0.000000\n0.000000 -2.928827 -6.574523\nCa Ti Ge O\n4 4 4 20\ndirect\n0.749891 0.423789 0.754044 Ca\n0.250107 0.923789 0.745955 Ca\n0.250108 0.576211 0.245955 Ca\n0.749892 0.076211 0.254044 Ca\n0.250610 0.247483 0.990869 Ti\n0.749389 0.747483 0.509130 Ti\n0.749389 0.752517 0.009130 Ti\n0.250610 0.252517 0.490869 Ti\n0.750916 0.068259 0.751546 Ge\n0.249082 0.568259 0.748453 Ge\n0.750917 0.431741 0.251546 Ge\n0.249083 0.931741 0.248453 Ge\n0.059200 0.693274 0.575168 O\n0.438768 0.807041 0.422846 O\n0.561232 0.307041 0.077153 O\n0.249459 0.182149 0.749492 O\n0.750540 0.682149 0.750506 O\n0.750540 0.817851 0.250507 O\n0.249459 0.317851 0.249493 O\n0.940798 0.193274 0.924830 O\n0.059201 0.806726 0.075169 O\n0.142828 0.042256 0.392831 O\n0.357496 0.458744 0.605223 O\n0.642503 0.958744 0.894775 O\n0.642503 0.541256 0.394776 O\n0.357496 0.041256 0.105224 O\n0.438767 0.692959 0.922846 O\n0.857171 0.542256 0.107168 O\n0.857171 0.957744 0.607168 O\n0.142828 0.457744 0.892831 O\n0.940799 0.306726 0.424831 O\n0.561231 0.192959 0.577153 O\n",
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"structure_string": "Al8 Si4 O20\n1.0\n5.829901 0.000000 0.000000\n-0.000000 7.558069 0.000000\n0.000000 0.000000 7.731620\nAl Si O\n8 4 20\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.357462 0.844291 Al\n0.750000 0.642538 0.155709 Al\n0.750000 0.857462 0.655709 Al\n0.250000 0.142538 0.344291 Al\n0.750000 0.346291 0.839821 Si\n0.250000 0.653709 0.160179 Si\n0.750000 0.153709 0.339821 Si\n0.250000 0.846292 0.660179 Si\n0.250000 0.523201 0.998023 O\n0.750000 0.642773 0.567145 O\n0.250000 0.357228 0.432855 O\n0.750000 0.139191 0.908504 O\n0.250000 0.860809 0.091496 O\n0.250000 0.639191 0.591496 O\n0.750000 0.360809 0.408504 O\n0.750000 0.476799 0.001977 O\n0.250000 0.976799 0.498023 O\n0.485872 0.873879 0.778056 O\n0.514128 0.126121 0.221944 O\n0.014128 0.873879 0.778056 O\n0.485872 0.626121 0.278056 O\n0.985872 0.373879 0.721944 O\n0.750000 0.857228 0.067145 O\n0.985872 0.126121 0.221944 O\n0.514128 0.373879 0.721944 O\n0.014128 0.626121 0.278056 O\n0.750000 0.023201 0.501977 O\n0.250000 0.142773 0.932855 O\n",
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"elements": [
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],
"chemical_system": "Al-O-Si",
"density": 3.1593936269728844,
"density_atomic": 0.09393067542211318,
"volume": 340.67677950995073,
"volume_molar": 6.411260999601272,
"formula_full": "Al8 Si4 O20",
"formula_reduced": "Al2SiO5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.3064177125,
"spacegroup": 62
},
{
"id": "jvasp-29404",
"created_at": "2022-09-04T14:37:59.073569Z",
"updated_at": "2022-09-04T14:37:59.073588Z",
"structure_string": "Hg12 Sb4 As4 S12\n1.0\n4.436076 0.000000 0.000000\n0.000000 11.767501 -0.378967\n0.000000 0.001477 15.988525\nHg Sb As S\n12 4 4 12\ndirect\n0.265896 0.629885 0.574056 Hg\n0.137519 0.118580 0.818712 Hg\n0.362481 0.618580 0.318712 Hg\n0.217806 0.108990 0.312816 Hg\n0.765896 0.870115 0.925944 Hg\n0.782195 0.891010 0.687184 Hg\n0.637520 0.381420 0.681288 Hg\n0.234105 0.129885 0.074056 Hg\n0.734105 0.370115 0.425944 Hg\n0.862482 0.881420 0.181288 Hg\n0.282194 0.608990 0.812816 Hg\n0.717806 0.391010 0.187184 Hg\n0.693055 0.357502 0.948698 Sb\n0.806946 0.857502 0.448698 Sb\n0.306946 0.642498 0.051302 Sb\n0.193055 0.142499 0.551302 Sb\n0.648355 0.597974 0.691212 As\n0.851647 0.097974 0.191212 As\n0.351646 0.402026 0.308788 As\n0.148354 0.902026 0.808788 As\n0.063899 0.327303 0.832559 S\n0.926366 0.617568 0.930229 S\n0.073635 0.382433 0.069771 S\n0.936102 0.672697 0.167441 S\n0.426366 0.882433 0.569772 S\n0.879818 0.645935 0.463680 S\n0.436102 0.827303 0.332559 S\n0.573635 0.117568 0.430229 S\n0.379817 0.854065 0.036320 S\n0.563899 0.172697 0.667442 S\n0.120183 0.354065 0.536320 S\n0.620184 0.145935 0.963680 S\n",
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"elements": [
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"S"
],
"chemical_system": "As-Hg-S-Sb",
"density": 7.119798297603864,
"density_atomic": 0.03834043748295339,
"volume": 834.6279307383379,
"volume_molar": 15.707021503543128,
"formula_full": "Hg12 Sb4 As4 S12",
"formula_reduced": "Hg3SbAsS3",
"formula_anonymous": "ABC3D3",
"energy_above_hull": 0.6561227062500001,
"spacegroup": 14
},
{
"id": "jvasp-20846",
"created_at": "2022-09-04T14:38:29.094913Z",
"updated_at": "2022-09-04T14:38:29.094935Z",
"structure_string": "Li12 Ta4 O16\n1.0\n5.720644 -0.004213 -1.934621\n-0.660200 5.682421 -1.934621\n-0.027546 -0.030908 9.314625\nLi Ta O\n12 4 16\ndirect\n0.942962 0.696664 0.137252 Li\n0.057037 0.303336 0.862748 Li\n0.696663 0.942962 0.637251 Li\n0.303336 0.057038 0.362748 Li\n0.805442 0.568586 0.387214 Li\n0.431414 0.194557 0.112786 Li\n0.194557 0.431414 0.612786 Li\n0.568585 0.805443 0.887214 Li\n0.561154 0.359275 0.874894 Li\n0.640724 0.438845 0.625105 Li\n0.438845 0.640725 0.125106 Li\n0.359275 0.561155 0.374894 Li\n0.937813 0.222034 0.124793 Ta\n0.777966 0.062186 0.375207 Ta\n0.222033 0.937814 0.624793 Ta\n0.062185 0.777966 0.875206 Ta\n0.957911 0.709290 0.636203 O\n0.290710 0.042087 0.863796 O\n0.042087 0.290710 0.363797 O\n0.709289 0.957913 0.136203 O\n0.696579 0.424556 0.117874 O\n0.575444 0.303421 0.382126 O\n0.303420 0.575444 0.882125 O\n0.424555 0.696579 0.617874 O\n0.430496 0.180516 0.632176 O\n0.819483 0.569503 0.867824 O\n0.569502 0.819484 0.367824 O\n0.180515 0.430497 0.132176 O\n0.948619 0.167544 0.613855 O\n0.167543 0.948619 0.113855 O\n0.051380 0.832456 0.386145 O\n0.832455 0.051381 0.886144 O\n",
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"nelements": 3,
"elements": [
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"Ta",
"O"
],
"chemical_system": "Li-O-Ta",
"density": 5.843716317320339,
"density_atomic": 0.1059318463546118,
"volume": 302.08101813762886,
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"formula_full": "Li12 Ta4 O16",
"formula_reduced": "Li3TaO4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 2.34520415,
"spacegroup": 15
}
]
}