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{
"id": "jvasp-21158",
"created_at": "2022-09-04T14:37:30.400220Z",
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"structure_string": "Ba2 Ta6 Te2 O21\n1.0\n5.728635 0.000000 0.000000\n-2.864317 8.385278 -0.986500\n0.000000 -0.015876 9.674633\nBa Ta Te O\n2 6 2 21\ndirect\n0.137648 0.275295 0.527272 Ba\n0.862351 0.724704 0.472728 Ba\n0.676651 0.353302 0.175188 Ta\n0.479129 0.958260 0.335763 Ta\n0.520870 0.041740 0.664237 Ta\n0.900233 0.800467 0.080426 Ta\n0.099766 0.199533 0.919574 Ta\n0.323348 0.646698 0.824812 Ta\n0.275259 0.550519 0.246748 Te\n0.724739 0.449480 0.753252 Te\n0.897922 0.292334 0.053849 O\n0.394411 0.292334 0.053849 O\n0.102076 0.707666 0.946151 O\n0.458908 0.436388 0.331546 O\n0.022520 0.563612 0.668454 O\n0.582102 0.164205 0.279454 O\n0.641765 0.283531 0.601819 O\n0.358234 0.716469 0.398181 O\n0.722207 -0.000000 0.500000 O\n0.277792 -0.000000 0.500000 O\n0.605587 0.707666 0.946151 O\n0.824224 0.132276 0.779828 O\n0.691947 0.867724 0.220172 O\n0.175775 0.867724 0.220172 O\n0.308051 0.132276 0.779828 O\n0.000000 0.000000 0.000000 O\n0.208952 0.417903 0.846935 O\n0.791047 0.582097 0.153064 O\n0.417897 0.835795 0.720546 O\n0.977479 0.436388 0.331546 O\n0.541091 0.563612 0.668454 O\n",
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{
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"structure_string": "Sr2 Ti6 N2 O11\n1.0\n3.849566 -0.002357 -0.000044\n-1.920324 7.512245 0.004905\n-0.000754 -1.496625 9.197391\nSr Ti N O\n2 6 2 11\ndirect\n0.459619 0.916426 0.211459 Sr\n0.553515 0.104223 0.753366 Sr\n0.878354 0.753872 0.900003 Ti\n0.835562 0.668319 0.571837 Ti\n0.768756 0.534729 0.237503 Ti\n0.237550 0.472305 0.768372 Ti\n0.165726 0.328659 0.433542 Ti\n0.123442 0.244110 0.078896 Ti\n0.767533 0.532269 0.751977 N\n0.159822 0.316876 0.902219 N\n0.127937 0.253079 0.612328 O\n0.637636 0.272493 0.124326 O\n0.702378 0.401957 0.429114 O\n0.240644 0.478499 0.244753 O\n0.938956 0.875101 0.711006 O\n0.367410 0.732007 0.897056 O\n0.835529 0.668236 0.091746 O\n0.873485 0.744212 0.382347 O\n0.063717 0.124624 0.307069 O\n0.306000 0.609200 0.566251 O\n-0.000868 0.995476 0.012988 O\n",
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{
"id": "jvasp-43498",
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"updated_at": "2022-09-04T14:36:35.440997Z",
"structure_string": "Ba2 Ti6 N2 O11\n1.0\n3.904715 -0.001929 0.000543\n-1.948722 7.728349 -0.006629\n-0.001671 -1.266554 9.168893\nBa Ti N O\n2 6 2 11\ndirect\n0.547833 0.095852 0.773563 Ba\n0.448262 0.896776 0.235643 Ba\n0.113998 0.228240 0.094341 Ti\n0.170665 0.341574 0.439498 Ti\n0.239079 0.478315 0.771718 Ti\n0.750742 0.501735 0.220818 Ti\n0.831653 0.663516 0.559299 Ti\n0.883356 0.766877 0.911590 Ti\n0.639422 0.279093 0.111313 N\n0.997546 0.995281 0.000140 N\n0.831572 0.663343 0.088535 O\n0.358155 0.716471 0.882839 O\n0.298013 0.596233 0.571152 O\n0.243970 0.488179 0.251365 O\n0.074096 0.148447 0.302929 O\n0.702441 0.405124 0.428854 O\n0.167274 0.334749 0.908534 O\n0.130871 0.261920 0.617003 O\n0.875276 0.750806 0.390575 O\n0.755765 0.511710 0.753634 O\n0.925200 0.850586 0.704285 O\n",
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{
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"structure_string": "Ba2 Ti6 N2 O11\n1.0\n0.000000 3.945926 0.000000\n-7.606817 1.972964 -0.046175\n-1.457953 -0.000000 9.120372\nBa Ti N O\n2 6 2 11\ndirect\n0.545789 0.908420 0.764980 Ba\n0.454211 0.091580 0.235020 Ba\n0.121789 0.756420 0.087487 Ti\n0.172151 0.655697 0.441575 Ti\n0.242663 0.514672 0.757378 Ti\n0.757337 0.485328 0.242621 Ti\n0.827849 0.344303 0.558424 Ti\n0.878211 0.243580 0.912513 Ti\n0.703276 0.593448 0.420831 N\n0.296724 0.406552 0.579169 N\n0.873343 0.253314 0.382618 O\n0.837398 0.325206 0.090474 O\n0.362330 0.275341 0.890603 O\n0.243075 0.513851 0.230334 O\n0.074840 0.850318 0.288370 O\n0.637670 0.724659 0.109396 O\n0.162602 0.674795 0.909526 O\n0.126657 0.746686 0.617381 O\n0.925160 0.149682 0.711629 O\n0.756925 0.486149 0.769665 O\n0.000000 0.000000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:36:45.029316Z",
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"structure_string": "Ca2 Ti6 N2 O11\n1.0\n3.760512 -0.008709 0.002924\n-1.861929 7.436821 0.007159\n-0.012383 -1.846772 9.376851\nCa Ti N O\n2 6 2 11\ndirect\n0.550883 0.102997 0.732557 Ca\n0.467694 0.936118 0.195275 Ca\n0.126835 0.254807 0.069120 Ti\n0.158974 0.319046 0.434588 Ti\n0.236338 0.473827 0.748754 Ti\n0.776447 0.554202 0.244607 Ti\n0.835046 0.671495 0.570780 Ti\n0.888549 0.778300 0.893836 Ti\n0.293496 0.588297 0.587140 N\n0.937122 0.875577 0.727796 N\n0.846111 0.693535 0.114741 O\n0.355740 0.712676 0.900191 O\n0.238095 0.477458 0.243953 O\n0.751370 0.503901 0.771107 O\n0.055820 0.112499 0.302418 O\n0.640720 0.282595 0.113205 O\n0.143111 0.287325 0.887560 O\n0.116926 0.234866 0.609613 O\n0.876278 0.754497 0.400196 O\n0.696265 0.393684 0.425689 O\n0.000107 0.001372 0.026753 O\n",
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{
"id": "jvasp-43509",
"created_at": "2022-09-04T14:37:09.875919Z",
"updated_at": "2022-09-04T14:37:09.875938Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n-3.847129 -0.000569 0.000840\n1.922661 7.548528 -0.005274\n-0.001983 -1.440141 -9.184029\nSr Ti N O\n2 6 2 11\ndirect\n0.553896 0.111131 0.754208 Sr\n0.455087 0.913520 0.221582 Sr\n0.120279 0.243891 0.085002 Ti\n0.164483 0.332331 0.439723 Ti\n0.241023 0.485383 0.755439 Ti\n0.766506 0.536331 0.234267 Ti\n0.833280 0.669888 0.565646 Ti\n0.886006 0.775352 0.892447 Ti\n0.293953 0.591237 0.580533 N\n0.932151 0.867636 0.716414 N\n0.833902 0.671136 0.096063 O\n0.357413 0.718154 0.893970 O\n0.237543 0.478413 0.241290 O\n0.753654 0.510639 0.767961 O\n0.065214 0.133777 0.299081 O\n0.636357 0.276048 0.116161 O\n0.151498 0.306334 0.903479 O\n0.122152 0.247669 0.616552 O\n0.872465 0.748208 0.382137 O\n0.696847 0.397040 0.427168 O\n0.996543 -0.003593 0.019527 O\n",
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{
"id": "jvasp-25883",
"created_at": "2022-09-04T14:38:32.874050Z",
"updated_at": "2022-09-04T14:38:32.874076Z",
"structure_string": "Ba10 Ru4 Cl4 O18\n1.0\n2.932434 -5.079124 0.000000\n2.932434 5.079124 -0.000000\n0.000000 -0.000000 25.216687\nBa Ru Cl O\n10 4 4 18\ndirect\n0.666666 0.333333 0.829296 Ba\n0.333333 0.666666 0.170704 Ba\n0.333333 0.666666 0.581404 Ba\n0.333333 0.666666 0.329296 Ba\n0.333333 0.666666 0.918596 Ba\n0.666666 0.333333 0.081404 Ba\n0.666666 0.333333 0.418596 Ba\n0.666666 0.333333 0.670704 Ba\n0.666666 0.333333 0.250000 Ba\n0.333333 0.666666 0.750000 Ba\n0.000000 0.000000 0.806173 Ru\n0.000000 0.000000 0.306173 Ru\n0.000000 0.000000 0.193827 Ru\n0.000000 0.000000 0.693827 Ru\n0.333333 0.666666 0.045990 Cl\n0.666666 0.333333 0.954010 Cl\n0.666666 0.333333 0.545990 Cl\n0.333333 0.666666 0.454010 Cl\n0.848764 0.151235 0.750000 O\n0.160390 0.320781 0.655789 O\n0.679218 0.839609 0.655789 O\n0.160390 0.839609 0.844212 O\n0.839609 0.679218 0.344211 O\n0.302469 0.151235 0.750000 O\n0.839609 0.160390 0.344211 O\n0.160390 0.839609 0.655789 O\n0.848764 0.697530 0.750000 O\n0.320781 0.160390 0.344211 O\n0.679218 0.839609 0.844212 O\n0.320781 0.160390 0.155789 O\n0.839609 0.679218 0.155789 O\n0.160390 0.320781 0.844212 O\n0.697530 0.848764 0.250000 O\n0.151235 0.302469 0.250000 O\n0.151235 0.848764 0.250000 O\n0.839609 0.160390 0.155789 O\n",
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{
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"structure_string": "Ba10 Ta4 Cl4 O18\n1.0\n2.998485 -5.193529 -0.000000\n2.998485 5.193529 0.000000\n0.000000 0.000000 25.086312\nBa Ta Cl O\n10 4 4 18\ndirect\n0.333332 0.666666 0.581033 Ba\n0.333332 0.666666 0.918967 Ba\n0.333332 0.666666 0.172046 Ba\n0.666666 0.333332 0.418967 Ba\n0.666666 0.333332 0.081033 Ba\n0.666666 0.333332 0.672046 Ba\n0.666666 0.333332 0.827954 Ba\n0.333332 0.666666 0.750000 Ba\n0.666666 0.333332 0.250000 Ba\n0.333332 0.666666 0.327954 Ba\n0.000000 0.000000 0.189681 Ta\n0.000000 0.000000 0.689681 Ta\n0.000000 0.000000 0.810319 Ta\n0.000000 0.000000 0.310319 Ta\n0.666666 0.333332 0.952757 Cl\n0.666666 0.333332 0.547243 Cl\n0.333332 0.666666 0.452757 Cl\n0.333332 0.666666 0.047243 Cl\n0.673717 0.836858 0.844744 O\n0.163140 0.836858 0.655256 O\n0.836858 0.163140 0.155256 O\n0.148510 0.851488 0.250000 O\n0.326281 0.163140 0.155256 O\n0.297022 0.148511 0.750000 O\n0.851488 0.148510 0.750000 O\n0.836858 0.673717 0.155256 O\n0.326281 0.163140 0.344744 O\n0.163140 0.326281 0.844744 O\n0.163140 0.326281 0.655256 O\n0.851487 0.702976 0.750000 O\n0.836858 0.163140 0.344744 O\n0.702976 0.851487 0.250000 O\n0.163140 0.836858 0.844744 O\n0.148511 0.297022 0.250000 O\n0.836858 0.673717 0.344744 O\n0.673717 0.836858 0.655256 O\n",
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{
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"created_at": "2022-09-04T14:38:27.415062Z",
"updated_at": "2022-09-04T14:38:27.415074Z",
"structure_string": "Ca2 Mg5 Si8 O22 F2\n1.0\n5.272691 0.014526 0.640163\n1.945797 8.438209 4.707356\n0.017768 -0.002750 10.316402\nCa Mg Si O F\n2 5 8 22 2\ndirect\n0.500000 0.277189 0.445624 Ca\n0.500000 0.722812 0.554376 Ca\n0.500000 0.088279 0.823444 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.911722 0.176556 Mg\n0.000001 0.824314 0.351371 Mg\n0.000000 0.175686 0.648629 Mg\n0.701228 0.367792 0.832504 Si\n0.805765 0.881513 0.657110 Si\n0.298773 0.799704 0.832504 Si\n0.805765 0.538623 0.342890 Si\n0.298772 0.632209 0.167496 Si\n0.194236 0.461378 0.657110 Si\n0.701228 0.200297 0.167496 Si\n0.194235 0.118488 0.342890 Si\n0.209602 0.114914 0.499308 O\n0.591249 0.533842 0.238376 O\n0.104844 0.787267 0.726924 O\n0.209602 0.614222 0.500692 O\n0.291693 0.656418 0.000000 O\n0.895157 0.212733 0.273075 O\n0.725139 0.051183 0.660964 O\n0.790399 0.385779 0.499307 O\n0.725140 0.712148 0.339035 O\n0.218771 0.971364 0.831188 O\n0.895157 0.485809 0.726924 O\n0.274861 0.287852 0.660965 O\n0.790399 0.885086 0.500692 O\n0.781230 0.028637 0.168812 O\n0.408752 0.466159 0.761624 O\n0.708308 0.343583 -0.000000 O\n0.274861 0.948817 0.339035 O\n0.408751 0.227783 0.238376 O\n0.591249 0.772218 0.761624 O\n0.218771 0.802551 0.168812 O\n0.104843 0.514191 0.273076 O\n0.781230 0.197449 0.831187 O\n0.712893 0.896989 -0.000000 F\n0.287107 0.103011 -0.000000 F\n",
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{
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"created_at": "2022-09-04T14:35:41.802758Z",
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"structure_string": "Cu10 Se4 Cl4 O16\n1.0\n5.639756 0.016942 0.000000\n-0.594170 6.061659 0.000000\n0.000000 0.000000 13.675551\nCu Se Cl O\n10 4 4 16\ndirect\n0.990204 0.256161 0.502171 Cu\n0.546153 0.431024 0.188343 Cu\n0.953848 0.568975 0.688343 Cu\n-0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.490204 0.256161 0.997829 Cu\n0.009796 0.743839 0.497829 Cu\n0.509797 0.743839 0.002171 Cu\n0.453848 0.568975 0.811657 Cu\n0.046152 0.431025 0.311657 Cu\n0.403495 0.059081 0.362470 Se\n0.903495 0.059081 0.137530 Se\n0.596506 0.940919 0.637530 Se\n0.096505 0.940919 0.862470 Se\n0.236592 0.321642 0.676288 Cl\n0.736592 0.321642 0.823712 Cl\n0.763409 0.678357 0.323712 Cl\n0.263409 0.678358 0.176288 Cl\n0.809112 0.245820 0.225179 O\n0.923582 0.772161 0.941557 O\n0.576419 0.227839 0.441557 O\n0.631922 0.021358 0.072585 O\n0.868079 0.978641 0.572585 O\n0.368079 0.978642 0.927415 O\n0.131921 0.021358 0.427415 O\n0.680109 0.505916 0.059234 O\n0.819892 0.494084 0.559234 O\n0.319892 0.494084 0.940766 O\n0.180108 0.505916 0.440766 O\n0.190889 0.754180 0.774821 O\n0.423582 0.772161 0.558443 O\n0.076418 0.227839 0.058443 O\n0.690889 0.754179 0.725179 O\n0.309112 0.245821 0.274821 O\n",
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],
"chemical_system": "Cl-Cu-O-Se",
"density": 4.790374863732668,
"density_atomic": 0.07270334697396821,
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"volume_molar": 8.283168534395337,
"formula_full": "Cu10 Se4 Cl4 O16",
"formula_reduced": "Cu5Se2(ClO4)2",
"formula_anonymous": "A2B2C5D8",
"energy_above_hull": 1.441943830490196,
"spacegroup": 14
},
{
"id": "jvasp-42801",
"created_at": "2022-09-04T14:35:53.938305Z",
"updated_at": "2022-09-04T14:35:53.938334Z",
"structure_string": "Li5 Co2 O2 F5\n1.0\n0.000000 -2.050259 -2.050259\n-0.000000 2.050259 -2.050259\n14.417815 -2.050259 -0.000000\nLi Co O F\n5 2 2 5\ndirect\n0.004610 0.995391 0.990782 Li\n0.281106 0.718895 0.437790 Li\n0.711449 0.288551 0.577102 Li\n0.142857 0.857143 0.714286 Li\n0.574266 0.425735 0.851470 Li\n0.425855 0.574146 0.148290 Co\n0.859860 0.140141 0.280281 Co\n0.932845 0.067155 0.134311 O\n0.352871 0.647130 0.294261 O\n0.505603 0.494398 0.988794 F\n0.780112 0.219889 0.439777 F\n0.211670 0.788331 0.576662 F\n0.642858 0.357143 0.714286 F\n0.074045 0.925956 0.851910 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-F-Li-O",
"density": 3.8298402401721057,
"density_atomic": 0.1154997747858614,
"volume": 121.21235756481988,
"volume_molar": 5.21398485076283,
"formula_full": "Li5 Co2 O2 F5",
"formula_reduced": "Li5Co2O2F5",
"formula_anonymous": "A2B2C5D5",
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"spacegroup": 139
},
{
"id": "jvasp-49579",
"created_at": "2022-09-04T14:37:18.691248Z",
"updated_at": "2022-09-04T14:37:18.691278Z",
"structure_string": "Ca5 Sc2 Co2 O12\n1.0\n6.334864 -0.055341 -0.325572\n-0.333856 6.375307 -0.195580\n-0.050608 0.076874 6.386375\nCa Sc Co O\n5 2 2 12\ndirect\n0.112045 0.743000 0.378809 Ca\n0.387954 0.121190 0.757001 Ca\n0.624388 0.888721 0.246766 Ca\n0.875610 0.253234 0.611280 Ca\n0.249999 0.616519 0.883481 Ca\n0.250000 0.253629 0.246371 Sc\n0.749999 0.740464 0.759536 Sc\n0.496182 0.502599 0.497860 Co\n0.003817 0.002140 0.997401 Co\n0.453846 0.786041 0.588745 O\n0.394945 0.558148 0.219346 O\n0.205675 0.413448 0.539062 O\n0.574694 0.454132 0.780410 O\n0.717319 0.030591 0.901770 O\n0.046152 0.911255 0.713960 O\n0.294324 0.960938 0.086552 O\n0.925304 0.719591 0.045868 O\n0.105054 0.280654 0.941853 O\n0.968555 0.072774 0.288934 O\n0.531444 0.211067 0.427227 O\n0.782679 0.598231 0.469409 O\n",
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"elements": [
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],
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}