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{
"id": "jvasp-45329",
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"structure_string": "Mg2 Au4 F16\n1.0\n0.000000 5.526918 -0.017704\n5.541105 0.000000 0.000000\n0.000000 -3.608777 -10.124082\nMg Au F\n2 4 16\ndirect\n0.500000 0.500000 -0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.871835 0.700809 0.337813 Au\n0.128165 0.200809 0.162186 Au\n0.128164 0.299190 0.662186 Au\n0.871835 0.799190 0.837813 Au\n0.072672 0.692392 0.221487 F\n0.927328 0.192392 0.278512 F\n0.927328 0.307607 0.778512 F\n0.072671 0.807607 0.721487 F\n0.667258 0.705231 0.458320 F\n0.332742 0.205231 0.041679 F\n0.332742 0.294768 0.541679 F\n0.176595 0.690225 0.981092 F\n0.823404 0.190225 0.518907 F\n0.176595 0.809774 0.481092 F\n0.571852 0.906477 0.691081 F\n0.428147 0.406477 0.808919 F\n0.428148 0.093523 0.308919 F\n0.571852 0.593522 0.191081 F\n0.667257 0.794768 0.958320 F\n0.823405 0.309775 0.018907 F\n",
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{
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"structure_string": "Li12 Co2 O8\n1.0\n6.506969 0.000000 0.000000\n0.000000 6.506969 -0.000000\n0.000000 0.000000 4.625776\nLi Co O\n12 2 8\ndirect\n0.717705 0.282295 0.500000 Li\n0.000000 0.500000 0.953840 Li\n0.500000 0.000000 0.546161 Li\n0.500000 0.000000 0.046161 Li\n0.217705 0.782295 0.000000 Li\n0.282295 0.282295 0.500000 Li\n0.000000 0.500000 0.453840 Li\n0.782295 0.217705 0.000000 Li\n0.282295 0.717705 0.500000 Li\n0.217705 0.217705 0.000000 Li\n0.782295 0.782295 0.000000 Li\n0.717705 0.717705 0.500000 Li\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.235520 0.500000 0.215349 O\n0.000000 0.735520 0.715349 O\n0.000000 0.264480 0.715349 O\n0.264480 0.000000 0.284652 O\n0.500000 0.235520 0.784652 O\n0.500000 0.764480 0.784652 O\n0.764480 0.500000 0.215349 O\n0.735520 0.000000 0.284652 O\n",
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{
"id": "jvasp-54715",
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"updated_at": "2022-09-04T14:37:00.836474Z",
"structure_string": "H14 Br2 O6\n1.0\n6.108026 0.000000 0.003661\n-0.012891 2.913432 5.910865\n-0.012891 -2.913432 5.910865\nH Br O\n14 2 6\ndirect\n0.489405 0.774668 0.047946 H\n0.231239 0.315740 0.235306 H\n0.254125 0.209904 0.075055 H\n0.803328 0.239165 0.317206 H\n0.776627 0.080398 0.201425 H\n0.303328 0.817206 0.739166 H\n0.034719 0.722207 0.710684 H\n0.534719 0.210683 0.222207 H\n0.754125 0.575055 0.709904 H\n0.731239 0.735307 0.815741 H\n0.012006 0.276325 0.551626 H\n0.989405 0.547945 0.274668 H\n0.512006 0.051626 0.776325 H\n0.276627 0.701425 0.580399 H\n0.503557 0.502548 0.499032 Br\n0.003557 -0.000969 0.002548 Br\n0.698237 0.125466 0.303915 O\n0.501390 0.865312 0.860448 O\n0.001389 0.360447 0.365312 O\n0.834276 0.622763 0.807122 O\n0.198237 0.803916 0.625467 O\n0.334276 0.307122 0.122762 O\n",
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"volume": 210.37172444341738,
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"formula_full": "H14 Br2 O6",
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{
"id": "jvasp-50390",
"created_at": "2022-09-04T14:36:59.072449Z",
"updated_at": "2022-09-04T14:36:59.072469Z",
"structure_string": "Er6 Ta2 O14\n1.0\n6.381735 0.033917 0.000000\n-2.269048 5.964824 -0.000000\n-0.000000 0.000000 7.436470\nEr Ta O\n6 2 14\ndirect\n0.058036 0.516890 0.250000 Er\n0.000000 0.000000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.483109 0.941964 0.750000 Er\n0.516890 0.058036 0.250000 Er\n0.941963 0.483110 0.750000 Er\n0.499999 0.500000 0.000000 Ta\n0.499999 0.500000 0.500000 Ta\n0.824832 0.564171 0.462376 O\n0.824832 0.564171 0.037624 O\n0.435828 0.175167 0.537624 O\n0.435828 0.175167 0.962376 O\n0.585878 0.585878 0.750000 O\n0.414121 0.414122 0.250000 O\n0.175166 0.435829 0.537624 O\n0.564170 0.824833 0.037624 O\n0.175166 0.435829 0.962376 O\n0.845613 0.110990 0.750000 O\n0.154386 0.889010 0.250000 O\n0.110989 0.845613 0.750000 O\n0.564170 0.824833 0.462376 O\n0.889010 0.154387 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:36:46.085046Z",
"updated_at": "2022-09-04T14:36:46.085082Z",
"structure_string": "Ba2 Na4 Si4 O12\n1.0\n0.000000 5.735304 0.007988\n4.797819 0.000000 0.000000\n0.000000 -0.304633 -11.464334\nBa Na Si O\n2 4 4 12\ndirect\n0.251871 0.742289 0.096816 Ba\n0.748129 0.242289 0.903183 Ba\n0.181330 0.756007 0.485277 Na\n0.705195 0.753645 0.678938 Na\n0.818669 0.256007 0.514723 Na\n0.294805 0.253645 0.321062 Na\n0.222216 0.803713 0.804752 Si\n0.323422 0.296424 0.651739 Si\n0.777784 0.303712 0.195247 Si\n0.676578 0.796424 0.348260 Si\n0.176483 0.130277 0.756147 O\n0.224377 0.234366 0.521233 O\n0.601006 0.251021 0.677479 O\n0.012931 0.225799 0.127228 O\n0.823517 0.630277 0.243852 O\n0.398994 0.751021 0.322521 O\n0.460112 0.773153 0.883335 O\n0.775623 0.734366 0.478766 O\n0.746016 0.132307 0.321392 O\n0.253984 0.632307 0.678607 O\n0.987069 0.725799 0.872771 O\n0.539888 0.273153 0.116665 O\n",
"nsites": 22,
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"elements": [
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{
"id": "jvasp-47554",
"created_at": "2022-09-04T14:36:59.988701Z",
"updated_at": "2022-09-04T14:36:59.988730Z",
"structure_string": "Li4 Ti2 Co4 O12\n1.0\n4.934235 0.012740 0.000000\n2.465618 4.285066 0.000000\n0.000000 0.000000 9.904242\nLi Ti Co O\n4 2 4 12\ndirect\n0.500000 0.164922 0.750000 Li\n0.500000 0.335079 0.250000 Li\n0.500000 0.664922 0.750000 Li\n0.500000 0.835079 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500001 0.500000 Ti\n0.329164 0.335418 0.000000 Co\n0.329164 0.835419 0.500000 Co\n0.670837 0.164582 0.500000 Co\n0.670836 0.664583 0.000000 Co\n0.654847 0.342586 0.893158 O\n0.654847 0.002566 0.106842 O\n0.345153 0.657415 0.106842 O\n0.345153 0.497434 0.606841 O\n0.345154 0.157414 0.393158 O\n-0.000000 0.159823 0.603499 O\n0.345153 0.997435 0.893158 O\n-0.000000 0.659823 0.896501 O\n-0.000000 0.340178 0.103499 O\n0.654847 0.502567 0.393158 O\n-0.000000 0.840178 0.396501 O\n0.654847 0.842587 0.606841 O\n",
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"formula_full": "Li4 Ti2 Co4 O12",
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{
"id": "jvasp-48150",
"created_at": "2022-09-04T14:36:46.395633Z",
"updated_at": "2022-09-04T14:36:46.395648Z",
"structure_string": "Li4 Co2 Si4 O12\n1.0\n2.872880 4.798655 0.114742\n-2.872880 4.798655 -0.114742\n-0.220061 0.000000 9.210230\nLi Co Si O\n4 2 4 12\ndirect\n0.609972 0.725368 0.881381 Li\n0.274633 0.390029 0.381381 Li\n0.725368 0.609972 0.618619 Li\n0.390029 0.274633 0.118619 Li\n0.248874 0.248874 0.750000 Co\n0.751128 0.751128 0.250000 Co\n0.139110 0.794783 0.634252 Si\n0.205218 0.860891 0.134252 Si\n0.794783 0.139110 0.865748 Si\n0.860891 0.205218 0.365748 Si\n0.757644 0.520249 0.412959 O\n0.479752 0.242357 0.912959 O\n0.000000 0.000000 0.000000 O\n0.121942 0.121942 0.250000 O\n0.000000 -0.000000 0.500000 O\n0.371104 0.855303 0.706773 O\n0.520250 0.757644 0.087041 O\n0.242357 0.479751 0.587041 O\n0.144698 0.628897 0.206773 O\n0.855303 0.371104 0.793227 O\n0.878059 0.878059 0.750000 O\n0.628897 0.144698 0.293227 O\n",
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"formula_full": "Li4 Co2 Si4 O12",
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{
"id": "jvasp-51394",
"created_at": "2022-09-04T14:37:00.743700Z",
"updated_at": "2022-09-04T14:37:00.743728Z",
"structure_string": "Cd4 H4 S2 O12\n1.0\n5.248047 3.871034 -2.627127\n-5.248047 3.871034 2.627127\n-0.043797 0.000000 6.529960\nCd H S O\n4 4 2 12\ndirect\n0.852173 0.342791 0.815193 Cd\n0.342790 0.852174 0.684807 Cd\n0.147826 0.657209 0.184807 Cd\n0.657209 0.147826 0.315193 Cd\n0.767456 0.941654 0.815754 H\n0.941653 0.767456 0.684245 H\n0.232543 0.058346 0.184245 H\n0.058345 0.232543 0.315755 H\n0.317417 0.317417 0.750000 S\n0.682582 0.682582 0.250000 S\n0.043211 0.686798 0.795945 O\n0.686798 0.043211 0.704055 O\n0.751586 0.830482 0.394024 O\n0.830482 0.751586 0.105976 O\n0.248413 0.169517 0.605976 O\n0.319321 0.538164 0.595871 O\n0.461835 0.680678 0.095871 O\n0.680678 0.461835 0.404128 O\n0.538164 0.319321 0.904128 O\n0.313201 0.956788 0.295945 O\n0.169517 0.248413 0.894024 O\n0.956788 0.313201 0.204055 O\n",
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{
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"created_at": "2022-09-04T14:36:45.961761Z",
"updated_at": "2022-09-04T14:36:45.961784Z",
"structure_string": "Li4 Ni2 C4 O12\n1.0\n-0.000000 -7.937245 -2.782584\n-5.139959 -0.000000 -2.782584\n-0.000000 -0.000000 -5.565170\nLi Ni C O\n4 2 4 12\ndirect\n0.656339 0.911100 0.537644 Li\n0.156339 0.588900 0.698745 Li\n0.843662 0.411100 0.443984 Li\n0.343661 0.088900 0.105085 Li\n0.500000 0.500000 0.268215 Ni\n-0.000000 -0.000000 0.018216 Ni\n0.701033 0.943914 0.967284 C\n0.201033 0.556086 0.161200 C\n0.798968 0.443914 0.918317 C\n0.298967 0.056086 0.612233 C\n0.455844 0.137602 0.468575 O\n0.955844 0.362398 0.856177 O\n0.732261 0.428094 0.173979 O\n0.720187 0.535454 0.733741 O\n0.279814 0.464546 0.989382 O\n0.779814 0.035454 0.703929 O\n0.044156 0.637602 0.174419 O\n0.544156 0.862398 0.062020 O\n0.767740 0.928094 0.156239 O\n0.232261 0.071906 0.852074 O\n0.267740 0.571906 0.334333 O\n0.220187 -0.035454 0.519196 O\n",
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{
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"created_at": "2022-09-04T14:36:46.284914Z",
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"structure_string": "H12 C8 S2\n1.0\n5.112882 0.002314 0.000671\n-0.006478 5.720053 -1.440258\n0.000896 -0.023090 6.999993\nH C S\n12 8 2\ndirect\n0.653614 0.029666 0.861365 H\n0.653714 0.394721 0.109553 H\n0.902134 0.177433 0.424694 H\n0.390037 0.057895 0.170818 H\n0.916758 0.057858 0.170906 H\n0.653704 0.529684 0.361366 H\n0.404683 0.177350 0.424622 H\n0.404594 0.677334 0.924628 H\n0.902048 0.677430 0.924709 H\n0.389950 0.557871 0.670824 H\n0.916668 0.557832 0.670925 H\n0.653628 0.894693 0.609553 H\n0.903360 0.726969 0.781725 C\n0.403458 0.726960 0.781682 C\n0.653526 0.857376 0.756238 C\n0.903448 0.226987 0.281716 C\n0.403546 0.226980 0.281678 C\n0.653614 0.357398 0.256237 C\n0.153605 0.360734 0.274359 C\n0.153519 0.860713 0.774359 C\n0.153832 0.637163 0.268301 S\n0.153747 0.137138 0.768289 S\n",
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{
"id": "jvasp-58880",
"created_at": "2022-09-04T14:36:58.317935Z",
"updated_at": "2022-09-04T14:36:58.317959Z",
"structure_string": "Tl12 S2 Br8\n1.0\n8.756514 0.000000 0.000000\n0.000000 8.756514 0.000000\n0.000000 0.000000 9.393152\nTl S Br\n12 2 8\ndirect\n0.679708 0.886143 0.500000 Tl\n0.500000 0.500000 0.304836 Tl\n0.500000 0.500000 0.695164 Tl\n0.000000 0.000000 0.804836 Tl\n0.386143 0.179708 0.000000 Tl\n0.820291 0.386143 0.000000 Tl\n0.000000 0.000000 0.195164 Tl\n0.886143 0.320291 0.500000 Tl\n0.113857 0.679708 0.500000 Tl\n0.613857 0.820291 0.000000 Tl\n0.320291 0.113857 0.500000 Tl\n0.179708 0.613857 0.000000 Tl\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.663234 0.163234 0.250000 Br\n0.163234 0.336766 0.750000 Br\n0.663234 0.163234 0.750000 Br\n0.336766 0.836766 0.750000 Br\n0.836766 0.663234 0.750000 Br\n0.836766 0.663234 0.250000 Br\n0.336766 0.836766 0.250000 Br\n0.163234 0.336766 0.250000 Br\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:36:52.455898Z",
"updated_at": "2022-09-04T14:36:52.455925Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n0.000000 4.849325 0.047506\n8.128109 0.000000 0.000000\n0.000000 -2.253687 -6.647424\nLi V P O\n2 2 4 14\ndirect\n0.826787 0.640269 0.331337 Li\n0.173213 0.140269 0.668661 Li\n0.784100 0.000274 0.271039 V\n0.215900 0.500274 0.728960 V\n0.595408 0.321609 0.475381 P\n0.404592 0.821609 0.524618 P\n0.794000 0.714582 0.918026 P\n0.206000 0.214582 0.081972 P\n0.750907 0.155956 0.489921 O\n0.249093 0.655956 0.510078 O\n0.871947 0.801799 0.121046 O\n0.060209 0.675472 0.857170 O\n0.608364 0.821620 0.398228 O\n0.391636 0.321620 0.601771 O\n0.392466 0.061638 0.085262 O\n0.809723 0.465924 0.518044 O\n0.607534 0.561638 0.914737 O\n0.128053 0.301799 0.878953 O\n0.398009 0.348955 0.242949 O\n0.190276 0.965924 0.481955 O\n0.601991 0.848955 0.757050 O\n0.939791 0.175472 0.142829 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.9482311787973576,
"density_atomic": 0.08424484009883838,
"volume": 261.1435902090738,
"volume_molar": 7.14837935823091,
"formula_full": "Li2 V2 P4 O14",
"formula_reduced": "LiVP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.8498772454545453,
"spacegroup": 4
}
]
}