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{
"id": "jvasp-50745",
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"structure_string": "Li1 Sb1 Te3 O12\n1.0\n-5.061071 -0.000101 0.001370\n-0.000722 -5.322114 -0.032805\n0.016815 0.484063 7.334552\nLi Sb Te O\n1 1 3 12\ndirect\n0.497506 0.925399 0.787754 Li\n0.998785 0.005935 0.006455 Sb\n0.002550 0.003573 0.496817 Te\n0.498753 0.501435 0.002358 Te\n0.501291 0.497629 0.494146 Te\n0.676259 0.189869 0.927732 O\n0.321265 0.182005 0.426974 O\n0.815868 0.318950 0.570167 O\n0.180013 0.334686 0.066384 O\n0.368304 0.521684 0.744920 O\n0.801284 0.692328 0.924731 O\n0.858561 0.002089 0.256774 O\n0.186652 0.685679 0.425132 O\n0.683733 0.819443 0.566857 O\n0.334484 0.828503 0.051852 O\n0.644518 0.501830 0.249456 O\n0.135576 0.010513 0.744262 O\n",
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{
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"structure_string": "Ti1 H10 C6 O4\n1.0\n4.665601 -0.087612 0.677548\n0.906799 5.904753 1.642370\n-0.017355 0.221823 6.956707\nTi H C O\n1 10 6 4\ndirect\n0.970675 0.801259 0.710788 Ti\n0.912458 0.773209 0.332306 H\n0.006848 0.502504 0.512411 H\n0.248536 0.941587 0.967600 H\n0.860568 0.991735 -0.003505 H\n0.283269 0.677295 0.379715 H\n0.799190 0.182347 0.239785 H\n0.644015 0.403970 0.344333 H\n0.179952 0.436787 0.182544 H\n0.325849 0.209994 0.083557 H\n0.061426 0.192216 0.808109 H\n0.055087 0.011400 0.886762 C\n0.059014 0.678806 0.447499 C\n0.465539 0.094344 0.475326 C\n0.495807 0.516541 0.937467 C\n0.590633 0.264805 0.292951 C\n0.385928 0.351623 0.127992 C\n0.747747 0.575697 0.922559 O\n0.633550 -0.004178 0.618974 O\n0.214023 0.050484 0.485672 O\n0.332949 0.591917 0.794475 O\n",
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{
"id": "jvasp-101772",
"created_at": "2022-09-04T14:36:39.035695Z",
"updated_at": "2022-09-04T14:36:39.035735Z",
"structure_string": "V2 O3 F3\n1.0\n4.442049 0.030023 -2.557275\n2.881650 4.387610 -0.101208\n-0.052300 -0.059584 5.047733\nV O F\n2 3 3\ndirect\n0.977315 0.987671 0.020717 V\n-0.000661 0.462529 0.521381 V\n0.087929 0.264987 0.833097 O\n0.910535 0.251703 0.248027 O\n0.916037 0.752795 0.148557 O\n0.498764 0.252765 0.636922 F\n0.108519 0.756199 0.743415 F\n0.501563 0.771351 0.347888 F\n",
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{
"id": "jvasp-101937",
"created_at": "2022-09-04T14:36:39.147011Z",
"updated_at": "2022-09-04T14:36:39.147020Z",
"structure_string": "Zr1 H8 C6 O4\n1.0\n3.752143 0.189639 0.303630\n0.964420 4.501384 0.737851\n-0.199060 0.445405 9.417465\nZr H C O\n1 8 6 4\ndirect\n0.040181 0.845017 0.303936 Zr\n0.793818 0.207648 0.922546 H\n0.329667 0.311064 0.876293 H\n0.824053 0.740306 0.858088 H\n0.342157 0.872416 0.857847 H\n0.070692 0.335562 0.672287 H\n0.668989 0.229010 0.649129 H\n0.277170 0.728247 0.634014 H\n0.641459 0.896190 0.605693 H\n0.539875 0.390237 0.922573 C\n0.571391 0.690903 0.829309 C\n0.561854 0.696703 0.666067 C\n0.883020 0.451259 0.454610 C\n0.803440 0.414150 0.616959 C\n0.417631 0.392244 0.078146 C\n0.195405 0.629230 0.110785 O\n-0.030841 0.169260 0.413791 O\n0.591759 0.656399 0.366391 O\n0.521367 0.142201 0.169419 O\n",
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{
"id": "jvasp-48146",
"created_at": "2022-09-04T14:36:44.535109Z",
"updated_at": "2022-09-04T14:36:44.535118Z",
"structure_string": "Li3 Fe2 C4 O12\n1.0\n5.371671 -0.120639 -0.131608\n-2.547158 -5.446504 0.127012\n-2.221506 0.514100 -7.983189\nLi Fe C O\n3 2 4 12\ndirect\n0.445081 0.893298 0.342290 Li\n0.171499 -0.036709 0.677010 Li\n0.250567 0.488941 0.844215 Li\n0.672530 0.487568 0.486417 Fe\n0.881722 0.037226 0.011279 Fe\n0.356500 0.429964 0.208049 C\n0.930487 0.903601 0.302159 C\n0.721286 0.109291 0.699260 C\n0.735513 0.611547 0.790599 C\n0.973978 0.122371 0.757356 O\n0.564571 0.064172 0.802890 O\n0.955919 0.617092 0.747585 O\n0.627414 0.141944 0.544470 O\n0.313428 0.518917 0.334648 O\n0.581545 0.392412 0.235986 O\n0.716707 0.943979 0.218994 O\n0.130204 0.946235 0.232052 O\n0.499381 0.530138 0.676170 O\n0.175981 0.377727 0.063344 O\n0.941784 0.824985 0.451504 O\n0.739612 0.684984 0.933981 O\n",
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{
"id": "jvasp-101891",
"created_at": "2022-09-04T14:36:39.340718Z",
"updated_at": "2022-09-04T14:36:39.340731Z",
"structure_string": "Ti1 H22 C12 O4\n1.0\n4.773832 0.146807 0.485565\n1.781593 7.101250 2.843916\n-0.108657 -0.275290 9.796747\nTi H C O\n1 22 12 4\ndirect\n0.292340 0.331282 0.132733 Ti\n0.501047 0.668903 0.622107 H\n0.392133 0.964612 0.152150 H\n0.398052 0.000207 0.324515 H\n0.571184 0.617593 -0.004672 H\n0.218144 0.696188 0.069893 H\n0.304957 0.510329 0.720856 H\n0.719111 0.986153 0.214364 H\n0.357977 0.366966 0.528148 H\n0.701691 0.370732 0.576974 H\n0.662167 0.668377 0.356435 H\n0.247276 0.638910 0.905820 H\n0.264038 0.889807 0.719952 H\n0.339795 0.633250 0.306960 H\n0.850721 0.935464 0.890968 H\n0.654010 0.134852 0.755394 H\n0.244833 0.090196 0.884459 H\n0.064068 0.288014 0.743494 H\n0.105336 0.838025 0.438461 H\n0.834856 0.747205 0.741262 H\n0.679362 0.937556 0.586841 H\n0.068123 0.086230 0.580209 H\n0.925743 0.662357 0.514943 H\n0.027124 0.172213 0.838295 C\n0.042854 0.971353 0.678951 C\n0.875547 0.051975 0.794161 C\n0.061974 0.738036 0.541955 C\n0.888772 0.847645 0.640003 C\n0.548200 0.562903 0.365468 C\n0.859061 0.260167 0.947148 C\n0.346752 0.595125 0.610173 C\n0.725903 0.423161 0.295953 C\n0.480474 0.033322 0.212446 C\n0.349664 0.602208 0.011383 C\n0.492309 0.460751 0.525188 C\n-0.000934 0.410163 0.275482 O\n0.000111 0.325443 0.016661 O\n0.595818 0.268051 0.968012 O\n0.607681 0.315883 0.264818 O\n",
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{
"id": "jvasp-103790",
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"structure_string": "H16 C18 O2\n1.0\n4.434753 0.070803 -0.861560\n-0.443687 6.523251 -0.910659\n-0.128493 0.032788 10.885712\nH C O\n16 18 2\ndirect\n0.894418 0.251249 0.802505 H\n0.483257 0.937084 0.181114 H\n0.483258 0.437086 0.681114 H\n0.044398 0.256510 0.605540 H\n0.634581 0.437615 0.486248 H\n0.634581 0.937615 0.986249 H\n0.642952 0.919834 0.668436 H\n0.642952 0.419833 0.168436 H\n0.044396 0.756509 0.105541 H\n0.172431 0.406898 0.318532 H\n0.106655 0.693976 0.696109 H\n0.106655 0.193975 0.196109 H\n0.375974 0.103673 0.695619 H\n0.375973 0.603672 0.195619 H\n0.894417 0.751248 0.302506 H\n0.172432 0.906899 0.818533 H\n0.528148 0.697683 0.826755 C\n0.606310 0.004976 0.274966 C\n0.606311 0.504977 0.774966 C\n0.836451 0.902330 0.341165 C\n0.836452 0.402331 0.841165 C\n0.401040 0.942108 0.663464 C\n0.401040 0.442107 0.163464 C\n0.528148 0.197682 0.326755 C\n0.998946 0.989735 0.461533 C\n0.279496 0.807795 0.752972 C\n0.691087 0.286537 0.446288 C\n0.691087 0.786537 0.946288 C\n0.922549 0.183489 0.512920 C\n0.922548 0.683489 0.012920 C\n0.243925 0.872207 0.526977 C\n0.243925 0.372207 0.026977 C\n0.279496 0.307794 0.252972 C\n0.998946 0.489736 0.961533 C\n0.315756 0.209460 0.972271 O\n0.315754 0.709460 0.472271 O\n",
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{
"id": "jvasp-104139",
"created_at": "2022-09-04T14:36:40.001959Z",
"updated_at": "2022-09-04T14:36:40.001979Z",
"structure_string": "H6 C9 S1 O1\n1.0\n4.017425 0.000112 1.077858\n1.557706 5.704831 0.301117\n0.107149 -0.055706 7.542607\nH C S O\n6 9 1 1\ndirect\n0.351383 0.148256 0.787044 H\n0.783229 0.356201 0.972932 H\n0.587261 0.645690 0.918006 H\n0.399876 0.864026 0.416841 H\n0.942701 0.882564 0.710199 H\n0.819828 0.129343 0.492430 H\n0.882112 0.633172 0.107514 C\n0.629156 0.293838 0.544008 C\n0.367480 0.304865 0.706364 C\n0.644406 0.494563 0.437904 C\n0.136465 0.717902 0.662473 C\n0.393491 0.707498 0.497975 C\n0.916369 0.467223 0.262370 C\n0.827350 0.530013 0.940806 C\n0.117716 0.517320 0.766918 C\n0.943829 0.890950 0.122734 S\n0.184025 0.302892 0.226599 O\n",
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"structure_string": "Zn1 H14 C9 O4\n1.0\n4.400044 0.026141 -0.398942\n2.131328 4.367010 0.426338\n0.020921 -0.153837 11.878440\nZn H C O\n1 14 9 4\ndirect\n0.649149 0.067287 0.836342 Zn\n0.147701 0.786205 0.433168 H\n0.809626 0.211050 0.209186 H\n0.485058 0.141282 0.139670 H\n0.556545 0.272746 0.391769 H\n0.220833 0.203593 0.331574 H\n0.805963 0.734764 0.367136 H\n0.285547 0.321695 0.578636 H\n0.815366 0.332291 0.012046 H\n0.612440 0.694501 0.062566 H\n0.375666 0.731656 0.242509 H\n0.050261 0.652853 0.180387 H\n0.933196 0.833866 0.631210 H\n0.572660 0.856108 0.549064 H\n0.926264 0.294490 0.513821 H\n0.281153 0.575448 0.958434 C\n0.588207 0.485996 0.046151 C\n0.556824 0.325009 0.158508 C\n0.306239 0.543447 0.228879 C\n0.032473 0.456551 0.530102 C\n0.060435 0.610288 0.416735 C\n0.811303 0.692718 0.601785 C\n0.704378 0.569054 0.703904 C\n0.298440 0.387120 0.344578 C\n0.260961 0.381346 0.895287 O\n0.547634 0.749899 0.773836 O\n0.759578 0.288510 0.712426 O\n0.040877 0.844761 0.955911 O\n",
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"updated_at": "2022-09-04T14:36:40.473168Z",
"structure_string": "Ba1 Ga2 Ge1 S6\n1.0\n6.115308 0.016487 -1.238458\n-1.280620 6.053418 -1.092226\n-0.036179 0.046505 6.356507\nBa Ga Ge S\n1 2 1 6\ndirect\n0.051631 0.053466 0.066524 Ba\n0.515648 0.665939 0.242529 Ga\n0.248923 0.530134 0.658420 Ga\n0.665579 0.241168 0.520516 Ge\n0.928620 0.471385 0.793819 S\n0.801341 0.929153 0.488526 S\n0.480160 0.802133 0.928882 S\n0.335127 0.183832 0.609309 S\n0.613971 0.325554 0.187044 S\n0.173840 0.612084 0.319270 S\n",
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{
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"created_at": "2022-09-04T14:36:41.081835Z",
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"formula_reduced": "H4C8SO2",
"formula_anonymous": "AB2C4D8",
"energy_above_hull": 5.398962466666667,
"spacegroup": 1
},
{
"id": "jvasp-101678",
"created_at": "2022-09-04T14:36:40.760698Z",
"updated_at": "2022-09-04T14:36:40.760723Z",
"structure_string": "V1 Ag3 Hg1 O4\n1.0\n4.312232 -0.007127 -1.873057\n-2.126980 5.410308 0.903367\n-0.024388 0.018922 6.071024\nV Ag Hg O\n1 3 1 4\ndirect\n-0.000823 0.003051 0.009528 V\n0.870234 0.406585 0.252917 Ag\n0.387185 0.247758 0.585814 Ag\n0.551210 0.738628 0.405537 Ag\n0.202981 0.590609 0.714362 Hg\n0.694970 0.752432 0.084208 O\n0.875130 0.258386 0.926379 O\n0.044213 0.921256 0.765240 O\n0.374893 0.081292 0.256010 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"V",
"Ag",
"Hg",
"O"
],
"chemical_system": "Ag-Hg-O-V",
"density": 7.51087180864175,
"density_atomic": 0.0636930497481649,
"volume": 141.3027015598245,
"volume_molar": 9.45494176179483,
"formula_full": "V1 Ag3 Hg1 O4",
"formula_reduced": "VAg3HgO4",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 1.387322731111111,
"spacegroup": 1
}
]
}