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{
"id": "jvasp-19296",
"created_at": "2022-09-04T14:36:48.552041Z",
"updated_at": "2022-09-04T14:36:48.552060Z",
"structure_string": "Mg6 Co4 O14\n1.0\n5.176403 -0.000000 0.000000\n0.000000 4.768656 -1.286268\n0.000000 -0.110294 9.073790\nMg Co O\n6 4 14\ndirect\n0.674114 0.773091 -0.000000 Mg\n0.174114 0.226910 -0.000000 Mg\n0.829698 0.560524 0.614370 Mg\n0.329698 0.439478 0.385630 Mg\n0.829698 0.946153 0.385630 Mg\n0.329698 0.053849 0.614370 Mg\n0.749557 0.352149 0.202819 Co\n0.249558 0.647853 0.797181 Co\n0.249558 0.850671 0.202819 Co\n0.749557 0.149331 0.797181 Co\n0.299508 0.614164 -0.000000 O\n0.799508 0.385837 -0.000000 O\n0.439452 0.139040 0.149776 O\n0.939451 0.860962 0.850224 O\n0.048288 0.574250 0.265794 O\n0.548288 0.425751 0.734206 O\n0.206194 0.068961 0.406462 O\n0.048288 0.308457 0.734206 O\n0.706193 0.337502 0.406462 O\n0.206194 0.662499 0.593538 O\n0.939451 0.010738 0.149776 O\n0.706193 0.931040 0.593538 O\n0.548288 0.691545 0.265794 O\n0.439452 0.989264 0.850224 O\n",
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{
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"structure_string": "Li7 Br3 O2\n1.0\n3.864935 -0.000000 -0.709397\n-0.130207 3.862742 -0.709397\n0.040344 0.041727 11.102967\nLi Br O\n7 3 2\ndirect\n0.592897 0.092899 0.185797 Li\n0.092898 0.592898 0.185797 Li\n0.407100 0.907102 0.814203 Li\n0.907099 0.407102 0.814203 Li\n0.179809 0.179810 0.359619 Li\n0.820188 0.820190 0.640381 Li\n0.000000 0.000000 0.000000 Li\n0.499999 0.500000 -0.000000 Br\n0.689136 0.689138 0.378274 Br\n0.310861 0.310863 0.621726 Br\n0.908180 0.908183 0.816364 O\n0.091817 0.091817 0.183635 O\n",
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{
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"updated_at": "2022-09-04T14:37:10.629091Z",
"structure_string": "V4 Zn6 O14\n1.0\n5.172984 -0.000000 -0.000000\n-0.000000 4.973816 -1.341606\n0.000000 -0.113252 9.470793\nV Zn O\n4 6 14\ndirect\n0.756289 0.357098 0.202602 V\n0.256289 0.642903 0.797397 V\n0.256289 0.845505 0.202602 V\n0.756289 0.154496 0.797397 V\n0.718008 0.758082 -0.000000 Zn\n0.218008 0.241919 -0.000000 Zn\n0.795839 0.575344 0.601088 Zn\n0.295839 0.424657 0.398911 Zn\n0.795839 0.974255 0.398911 Zn\n0.295839 0.025746 0.601088 Zn\n0.300519 0.629270 -0.000000 O\n0.800519 0.370731 -0.000000 O\n0.443415 0.141872 0.153748 O\n0.943415 0.858129 0.846252 O\n0.072243 0.549847 0.254454 O\n0.572242 0.450155 0.745545 O\n0.182950 0.056416 0.405700 O\n0.072243 0.295392 0.745545 O\n0.682950 0.349286 0.405700 O\n0.182950 0.650715 0.594300 O\n0.943415 0.011876 0.153748 O\n0.682950 0.943586 0.594300 O\n0.572242 0.704609 0.254454 O\n0.443415 -0.011876 0.846252 O\n",
"nsites": 24,
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{
"id": "jvasp-10711",
"created_at": "2022-09-04T14:37:17.242874Z",
"updated_at": "2022-09-04T14:37:17.242894Z",
"structure_string": "Ca3 Al7 Cu2\n1.0\n5.331110 0.001986 7.479132\n2.394181 4.763259 7.479132\n0.003220 0.001986 9.184670\nCa Al Cu\n3 7 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.142765 0.142765 0.142765 Ca\n0.857234 0.857237 0.857234 Ca\n0.499999 0.500001 0.499999 Al\n0.579607 0.072321 0.579607 Al\n0.579607 0.579608 0.072320 Al\n0.072320 0.579608 0.579607 Al\n0.927679 0.420393 0.420392 Al\n0.420392 0.927681 0.420392 Al\n0.420392 0.420393 0.927679 Al\n0.335274 0.335275 0.335274 Cu\n0.664725 0.664726 0.664725 Cu\n",
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{
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"created_at": "2022-09-04T14:37:12.288720Z",
"updated_at": "2022-09-04T14:37:12.288748Z",
"structure_string": "Ba3 Zr2 O7\n1.0\n-0.000000 4.224124 0.000000\n2.112062 -2.112062 11.007232\n4.224124 0.000000 0.000000\nBa Zr O\n3 2 7\ndirect\n0.000000 0.000000 0.000000 Ba\n0.814109 0.628220 0.185890 Ba\n0.185891 0.371780 0.814109 Ba\n0.597072 0.194147 0.402927 Zr\n0.402927 0.805853 0.597072 Zr\n0.095933 0.191866 0.404066 O\n0.500000 0.000000 0.500000 O\n0.692889 0.385778 0.307110 O\n0.404067 0.808134 0.095933 O\n0.595933 0.191866 0.904066 O\n0.307110 0.614222 0.692889 O\n0.904066 0.808134 0.595933 O\n",
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{
"id": "jvasp-9202",
"created_at": "2022-09-04T14:37:19.244546Z",
"updated_at": "2022-09-04T14:37:19.244576Z",
"structure_string": "Ba2 Sn3 O7\n1.0\n3.980881 -0.000123 0.005404\n0.000109 3.793597 0.006928\n-0.018751 -0.024080 13.853822\nBa Sn O\n2 3 7\ndirect\n0.461639 0.499712 0.208259 Ba\n0.461686 0.500055 0.791404 Ba\n-0.037835 -0.000335 0.397138 Sn\n0.962213 0.000109 0.602515 Sn\n0.081062 -0.000117 -0.000171 Sn\n0.326716 0.499894 -0.000168 O\n0.462257 -0.000352 0.348194 O\n0.462297 0.000127 0.651460 O\n0.962338 0.499687 0.336556 O\n-0.037617 0.500091 0.663107 O\n0.934747 -0.000205 0.134372 O\n0.934828 -0.000039 0.865278 O\n",
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{
"id": "jvasp-19302",
"created_at": "2022-09-04T14:37:16.346309Z",
"updated_at": "2022-09-04T14:37:16.346336Z",
"structure_string": "Mn4 Zn6 O14\n1.0\n5.143257 0.000000 -0.000000\n0.000000 4.913722 -1.325397\n-0.000000 -0.117784 9.334493\nMn Zn O\n4 6 14\ndirect\n0.752170 0.351290 0.204095 Mn\n0.252170 0.648710 0.795905 Mn\n0.252170 0.852803 0.204094 Mn\n0.752170 0.147197 0.795905 Mn\n0.709313 0.750729 -0.000000 Zn\n0.209313 0.249270 -0.000000 Zn\n0.805825 0.563853 0.605226 Zn\n0.305825 0.436147 0.394773 Zn\n0.805825 0.958626 0.394773 Zn\n0.305825 0.041374 0.605226 Zn\n0.316103 0.633020 -0.000000 O\n0.816104 0.366980 -0.000000 O\n0.437028 0.144444 0.153404 O\n0.937029 0.855557 0.846595 O\n0.058678 0.565636 0.260946 O\n0.558678 0.434365 0.739054 O\n0.193594 0.061521 0.403463 O\n0.058678 0.304689 0.739054 O\n0.693594 0.341944 0.403463 O\n0.193594 0.658056 0.596536 O\n0.937029 0.008961 0.153404 O\n0.693594 0.938479 0.596536 O\n0.558678 0.695311 0.260945 O\n0.437028 0.991040 0.846595 O\n",
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{
"id": "jvasp-50923",
"created_at": "2022-09-04T14:37:28.993567Z",
"updated_at": "2022-09-04T14:37:28.993594Z",
"structure_string": "Ba3 Hf2 O7\n1.0\n0.000000 4.184446 0.000000\n2.092224 -2.092224 10.973762\n4.184446 0.000000 -0.000000\nBa Hf O\n3 2 7\ndirect\n0.500000 0.000000 0.500000 Ba\n0.686001 0.371999 0.314000 Ba\n0.314000 0.628001 0.686000 Ba\n0.903510 0.807016 0.096491 Hf\n0.096492 0.192984 0.903509 Hf\n0.000000 0.000000 0.000000 O\n0.095529 0.191057 0.404472 O\n0.404473 0.808943 0.095528 O\n0.808319 0.616636 0.191682 O\n0.191683 0.383364 0.808318 O\n0.595529 0.191057 0.904472 O\n0.904473 0.808943 0.595528 O\n",
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{
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"created_at": "2022-09-04T14:38:44.526703Z",
"updated_at": "2022-09-04T14:38:44.526723Z",
"structure_string": "Nb6 V2 C3 S6\n1.0\n5.703969 -0.004084 0.618592\n-2.958661 4.876638 0.618592\n-0.004375 -0.007766 8.863675\nNb V C S\n6 2 3 6\ndirect\n0.043171 0.710726 0.868838 Nb\n0.710725 0.043172 0.868838 Nb\n0.377696 0.377697 0.866857 Nb\n0.289275 0.956829 0.131162 Nb\n0.956829 0.289275 0.131161 Nb\n0.622304 0.622304 0.133142 Nb\n0.169727 0.830273 0.500000 V\n0.830272 0.169728 0.500000 V\n0.666304 0.333697 -0.000000 C\n0.333697 0.666304 -0.000000 C\n0.000000 0.000000 0.000000 C\n0.772248 0.772248 0.664551 S\n0.227752 0.227752 0.335448 S\n0.879987 0.554591 0.336627 S\n0.554591 0.879987 0.336627 S\n0.120013 0.445409 0.663372 S\n0.445409 0.120013 0.663372 S\n",
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{
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"created_at": "2022-09-04T14:38:34.730883Z",
"updated_at": "2022-09-04T14:38:34.730898Z",
"structure_string": "Be6 Al4 Si12 O36\n1.0\n4.651785 -8.057128 -0.000000\n4.651785 8.057128 0.000000\n0.000000 -0.000000 9.279567\nBe Al Si O\n6 4 12 36\ndirect\n0.500000 0.000000 0.750000 Be\n0.500001 0.500001 0.250000 Be\n0.000000 0.500000 0.250000 Be\n0.500000 0.000000 0.250000 Be\n0.500001 0.500001 0.750000 Be\n0.000000 0.500000 0.750000 Be\n0.333333 0.666668 0.750000 Al\n0.666668 0.333333 0.750000 Al\n0.666668 0.333333 0.250000 Al\n0.333333 0.666668 0.250000 Al\n0.115796 0.727826 0.500000 Si\n0.612031 0.884206 0.500000 Si\n0.727826 0.612031 0.500000 Si\n0.272175 0.884205 0.000000 Si\n0.884206 0.612031 0.000000 Si\n0.272175 0.387970 0.500000 Si\n0.612031 0.727826 0.000000 Si\n0.115796 0.387970 0.000000 Si\n0.387970 0.115796 0.500000 Si\n0.884205 0.272175 0.500000 Si\n0.727826 0.115796 0.000000 Si\n0.387970 0.272175 0.000000 Si\n0.500785 0.646013 0.854389 O\n0.145228 0.499216 0.854389 O\n0.499216 0.145228 0.645612 O\n0.854773 0.353988 0.645612 O\n0.646013 0.145228 0.854389 O\n0.646013 0.500785 0.645612 O\n0.353988 0.499216 0.645612 O\n0.646013 0.145228 0.145612 O\n0.145228 0.646013 0.645612 O\n0.145228 0.499216 0.145612 O\n0.500785 0.646013 0.145612 O\n0.499216 0.353988 0.145612 O\n0.854773 0.500785 0.145612 O\n0.500785 0.854773 0.354389 O\n0.499216 0.353988 0.854389 O\n0.500785 0.854773 0.645612 O\n0.854773 0.500785 0.854389 O\n0.310604 0.236827 0.500000 O\n0.353988 0.499216 0.354389 O\n0.236828 0.926225 0.500000 O\n0.926225 0.689397 0.500000 O\n0.073776 0.310604 0.500000 O\n0.689397 0.763174 0.500000 O\n0.926225 0.236828 0.000000 O\n0.763173 0.073776 0.500000 O\n0.145228 0.646013 0.354389 O\n0.236827 0.310604 0.000000 O\n0.689397 0.926225 0.000000 O\n0.310604 0.073776 0.000000 O\n0.763174 0.689397 0.000000 O\n0.073776 0.763173 0.000000 O\n0.854773 0.353988 0.354389 O\n0.499216 0.145228 0.354389 O\n0.646013 0.500785 0.354389 O\n0.353988 0.854773 0.854389 O\n0.353988 0.854773 0.145612 O\n",
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"formula_full": "Be6 Al4 Si12 O36",
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{
"id": "jvasp-96947",
"created_at": "2022-09-04T14:36:32.765027Z",
"updated_at": "2022-09-04T14:36:32.765052Z",
"structure_string": "Na4 Ca6 Si12 O32\n1.0\n6.842979 -0.042123 -2.451401\n-2.023460 9.969665 -1.092427\n-0.047264 0.015185 10.690653\nNa Ca Si O\n4 6 12 32\ndirect\n0.648122 0.418454 0.818163 Na\n0.603097 0.865104 0.520213 Na\n0.396903 0.134896 0.479786 Na\n0.351878 0.581545 0.181837 Na\n0.034634 0.878097 0.878220 Ca\n0.537309 0.867301 0.887247 Ca\n0.965366 0.121903 0.121780 Ca\n0.097416 0.849656 0.516991 Ca\n0.902585 0.150343 0.483009 Ca\n0.462691 0.132698 0.112752 Ca\n0.847251 0.683432 0.070727 Si\n0.751305 0.134715 0.769273 Si\n0.681165 0.870093 0.230419 Si\n0.248695 0.865285 0.230726 Si\n0.207276 0.586919 0.855268 Si\n0.612055 0.399693 0.358156 Si\n0.152750 0.316567 0.929272 Si\n0.318836 0.129907 0.769580 Si\n0.792725 0.413080 0.144731 Si\n0.183569 0.399972 0.373141 Si\n0.387945 0.600307 0.641843 Si\n0.816431 0.600027 0.626859 Si\n0.267509 0.741973 0.922021 O\n0.674228 0.975796 0.125539 O\n0.601617 0.559280 0.648790 O\n0.220726 0.482801 0.964968 O\n0.459644 0.815608 0.238793 O\n0.206397 0.250656 0.063456 O\n0.793603 0.749343 0.936544 O\n0.830415 0.930895 0.383475 O\n0.974551 0.542481 0.747840 O\n0.025450 0.457519 0.252159 O\n0.911820 0.281114 0.838267 O\n0.169586 0.069105 0.616524 O\n0.616283 0.242390 0.359056 O\n0.732491 0.258026 0.077979 O\n0.729176 0.087554 0.615511 O\n0.383717 0.757609 0.640943 O\n0.362459 0.552726 0.779203 O\n0.779274 0.517199 0.035032 O\n0.194781 0.974435 0.129203 O\n0.637541 0.447273 0.220797 O\n0.112126 0.241159 0.366935 O\n0.540357 0.184391 0.761206 O\n0.731590 0.729473 0.171256 O\n0.270825 0.912446 0.384488 O\n0.787814 0.504470 0.485033 O\n0.398383 0.440719 0.351210 O\n0.805219 0.025564 0.870797 O\n0.887875 0.758840 0.633064 O\n0.268410 0.270527 0.828744 O\n0.212187 0.495529 0.514966 O\n0.088180 0.718885 0.161732 O\n0.325772 0.024204 0.874460 O\n",
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"formula_full": "Na4 Ca6 Si12 O32",
"formula_reduced": "Na2Ca3(Si3O8)2",
"formula_anonymous": "A2B3C6D16",
"energy_above_hull": 2.482855439259259,
"spacegroup": 2
},
{
"id": "jvasp-35114",
"created_at": "2022-09-04T14:37:39.802137Z",
"updated_at": "2022-09-04T14:37:39.802153Z",
"structure_string": "Ba3 Si2 B6 O16\n1.0\n-5.067115 0.016197 -0.004090\n-0.337755 -7.585098 -0.011060\n1.834066 1.815775 8.204284\nBa Si B O\n3 2 6 16\ndirect\n0.500000 -0.000001 0.500000 Ba\n0.379663 0.418862 0.233461 Ba\n0.620338 0.581137 0.766538 Ba\n0.759074 0.173755 0.940783 Si\n0.240927 0.826244 0.059216 Si\n0.021711 0.908482 0.751785 B\n0.978290 0.091517 0.248215 B\n0.968979 0.306717 0.525232 B\n0.815927 0.757688 0.203488 B\n0.184074 0.242311 0.796512 B\n0.031022 0.693282 0.474768 B\n0.299207 0.674536 0.493777 O\n0.866645 0.943409 0.295451 O\n0.133356 0.056590 0.704548 O\n0.472267 0.274850 0.888693 O\n0.527734 0.725149 0.111306 O\n0.700794 0.325463 0.506222 O\n0.905208 0.770916 0.603602 O\n0.855673 0.636283 0.320466 O\n0.996109 0.704809 0.083975 O\n0.003892 0.295190 0.916025 O\n0.144328 0.363716 0.679533 O\n0.221771 0.029100 0.173582 O\n0.216262 0.823164 0.865951 O\n0.783739 0.176835 0.134049 O\n0.094793 0.229083 0.396397 O\n0.778230 0.970899 0.826417 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Ba",
"Si",
"B",
"O"
],
"chemical_system": "B-Ba-O-Si",
"density": 4.156442796900931,
"density_atomic": 0.08565541976445883,
"volume": 315.21648103816966,
"volume_molar": 7.0306593284582535,
"formula_full": "Ba3 Si2 B6 O16",
"formula_reduced": "Ba3Si2(B3O8)2",
"formula_anonymous": "A2B3C6D16",
"energy_above_hull": 3.2602209855555557,
"spacegroup": 2
}
]
}