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{
"id": "jvasp-21368",
"created_at": "2022-09-04T14:37:59.226791Z",
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"structure_string": "Ca1 Mg1 C2 O6\n1.0\n4.410458 -0.021245 4.051422\n1.766542 4.041278 4.051422\n-0.032644 -0.021245 5.988748\nCa Mg C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500001 0.499999 0.500000 Mg\n0.757108 0.757106 0.757107 C\n0.242893 0.242892 0.242893 C\n0.721926 0.507632 0.038710 O\n0.038710 0.721925 0.507633 O\n0.492368 0.961289 0.278074 O\n0.278076 0.492366 0.961290 O\n0.961291 0.278073 0.492367 O\n0.507634 0.038709 0.721926 O\n",
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{
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"structure_string": "Cd2 Bi2 Se4 I2\n1.0\n4.245405 -0.000000 0.000000\n-2.122702 6.895957 -0.138236\n0.000000 -0.050097 10.211763\nCd Bi Se I\n2 2 4 2\ndirect\n-0.000000 -0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.282865 0.565731 0.688425 Bi\n0.717134 0.434269 0.311574 Bi\n0.357211 0.714422 0.440223 Se\n0.642788 0.285578 0.559776 Se\n0.919866 0.839733 0.741681 Se\n0.080133 0.160267 0.258318 Se\n0.640328 0.280656 0.925123 I\n0.359671 0.719344 0.074876 I\n",
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"formula_full": "Cd2 Bi2 Se4 I2",
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{
"id": "jvasp-14165",
"created_at": "2022-09-04T14:37:40.566389Z",
"updated_at": "2022-09-04T14:37:40.566408Z",
"structure_string": "Li2 S2 O6 F2\n1.0\n4.726562 -0.055583 0.062294\n-0.069479 5.624531 -0.656692\n0.069479 -0.014102 5.662720\nLi S O F\n2 2 6 2\ndirect\n0.000000 0.808386 0.808387 Li\n0.000000 0.191614 0.191614 Li\n0.711254 0.707851 0.292150 S\n0.288745 0.292150 0.707850 S\n0.232264 0.211125 0.463101 O\n0.767736 0.463102 0.211124 O\n0.195254 0.126079 0.873921 O\n0.804745 0.873922 0.126079 O\n0.232264 0.536899 0.788875 O\n0.767736 0.788876 0.536899 O\n0.373813 0.717744 0.282256 F\n0.626186 0.282256 0.717744 F\n",
"nsites": 12,
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"density_atomic": 0.07975844098556586,
"volume": 150.4542948898873,
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"formula_full": "Li2 S2 O6 F2",
"formula_reduced": "LiSO3F",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.47956346375,
"spacegroup": 12
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{
"id": "jvasp-42725",
"created_at": "2022-09-04T14:37:51.375402Z",
"updated_at": "2022-09-04T14:37:51.375427Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n4.952505 -0.106895 -0.016322\n-0.134408 5.253843 0.051472\n-0.112964 -0.081643 6.545040\nLi Fe Si O\n3 2 2 8\ndirect\n0.493194 0.158877 0.506456 Li\n0.504645 0.650495 0.278352 Li\n0.996260 0.846854 0.508871 Li\n0.487365 0.171431 0.991486 Fe\n0.025973 0.819201 0.000504 Fe\n-0.006303 0.325372 0.263819 Si\n0.492634 0.670349 0.736800 Si\n0.113694 0.182957 0.456509 O\n0.099526 0.185749 0.049272 O\n0.656388 0.310042 0.242718 O\n0.554608 0.367344 0.757171 O\n0.100130 0.631404 0.245325 O\n0.166996 0.719843 0.752326 O\n0.622317 0.819497 0.953801 O\n0.608959 0.801482 0.531300 O\n",
"nsites": 15,
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"density_atomic": 0.08812259978034652,
"volume": 170.2174020896892,
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"formula_full": "Li3 Fe2 Si2 O8",
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{
"id": "jvasp-28797",
"created_at": "2022-09-04T14:38:00.020076Z",
"updated_at": "2022-09-04T14:38:00.020100Z",
"structure_string": "Te2 Mo4 Se4 S2\n1.0\n3.349605 0.000003 -0.000045\n-1.674808 2.900823 -0.003707\n-0.000284 0.035929 26.563125\nTe Mo Se S\n2 4 4 2\ndirect\n0.333977 0.667949 0.817669 Te\n0.334035 0.668080 0.674500 Te\n0.333035 0.666072 0.008171 Mo\n0.333300 0.666585 0.493450 Mo\n0.666319 0.332652 0.255187 Mo\n0.667338 0.334676 0.746109 Mo\n0.332971 0.665943 0.317906 Se\n0.666409 0.332832 -0.054559 Se\n0.666337 0.332676 0.070905 Se\n0.332994 0.666000 0.192490 Se\n0.666638 0.333266 0.436344 S\n0.666633 0.333258 0.550574 S\n",
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"density_atomic": 0.04649286122412924,
"volume": 258.10414080887205,
"volume_molar": 12.952828889082399,
"formula_full": "Te2 Mo4 Se4 S2",
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{
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"created_at": "2022-09-04T14:37:41.312200Z",
"updated_at": "2022-09-04T14:37:41.312211Z",
"structure_string": "Zn6 B14 Cl2 O26\n1.0\n7.441320 -0.004019 4.310332\n2.482598 7.014981 4.310332\n-0.005689 -0.004019 8.599545\nZn B Cl O\n6 14 2 26\ndirect\n0.471649 0.472979 0.034311 Zn\n0.472980 0.034311 0.471648 Zn\n0.972980 0.971648 0.534310 Zn\n0.534311 0.972979 0.971648 Zn\n0.971649 0.534311 0.972979 Zn\n0.034311 0.471648 0.472979 Zn\n0.747423 0.747827 0.253869 B\n0.747828 0.253869 0.747422 B\n0.253870 0.747423 0.747827 B\n0.753870 0.247827 0.247423 B\n0.573519 0.573586 0.267179 B\n0.247423 0.753869 0.247827 B\n0.073519 0.767179 0.073586 B\n0.073586 0.073519 0.767179 B\n0.602627 0.602626 0.602626 B\n0.102627 0.102627 0.102627 B\n0.573586 0.267179 0.573519 B\n0.267179 0.573519 0.573586 B\n0.247828 0.247423 0.753869 B\n0.767179 0.073586 0.073519 B\n0.266525 0.266525 0.266525 Cl\n0.766525 0.766525 0.766524 Cl\n0.935745 0.701382 0.254445 O\n0.435745 0.754445 0.201382 O\n0.201382 0.435745 0.754445 O\n0.191170 0.610367 0.434500 O\n0.110367 0.691169 0.934500 O\n0.934500 0.110367 0.691169 O\n0.691170 0.934500 0.110367 O\n0.754445 0.201382 0.435744 O\n0.701382 0.254445 0.935744 O\n0.445087 0.605382 0.765306 O\n0.605382 0.765306 0.445087 O\n0.765306 0.445087 0.605381 O\n0.265306 0.105382 0.945087 O\n0.105382 0.945087 0.265306 O\n0.945087 0.265306 0.105381 O\n0.989032 0.989031 0.989030 O\n0.750834 0.598679 0.214575 O\n0.598679 0.214576 0.750834 O\n0.214576 0.750834 0.598678 O\n0.098679 0.250834 0.714575 O\n0.250834 0.714576 0.098679 O\n0.714576 0.098679 0.250834 O\n0.610367 0.434500 0.191169 O\n0.434500 0.191169 0.610367 O\n0.254445 0.935745 0.701382 O\n0.489031 0.489031 0.489031 O\n",
"nsites": 48,
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"elements": [
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],
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"density_atomic": 0.10684563385314799,
"volume": 449.24624684217525,
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"formula_full": "Zn6 B14 Cl2 O26",
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},
{
"id": "jvasp-108689",
"created_at": "2022-09-04T14:37:59.205382Z",
"updated_at": "2022-09-04T14:37:59.205403Z",
"structure_string": "Rb2 Na1 Cr1 Cl6\n1.0\n6.175113 -0.000000 3.565203\n2.058371 5.821953 3.565203\n-0.000000 -0.000000 7.130407\nRb Na Cr Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.766563 0.233436 0.233436 Cl\n0.233436 0.766563 0.766564 Cl\n0.233436 0.766563 0.233436 Cl\n0.766563 0.233436 0.766564 Cl\n0.233436 0.233436 0.766564 Cl\n0.766563 0.766563 0.233436 Cl\n",
"nsites": 10,
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"elements": [
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"density": 2.970931232767638,
"density_atomic": 0.039009651974080774,
"volume": 256.3468140306484,
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"formula_full": "Rb2 Na1 Cr1 Cl6",
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{
"id": "jvasp-46737",
"created_at": "2022-09-04T14:37:59.191262Z",
"updated_at": "2022-09-04T14:37:59.191280Z",
"structure_string": "Li5 Si2 Ni1 O8\n1.0\n3.643598 3.691907 0.017257\n-3.643598 3.691907 -0.017257\n0.028912 0.000000 6.224909\nLi Si Ni O\n5 2 1 8\ndirect\n0.172507 0.792947 0.490914 Li\n0.692159 0.692159 0.750000 Li\n0.331377 0.331377 0.250000 Li\n0.681185 0.681186 0.250000 Li\n0.792947 0.172507 0.009086 Li\n0.170169 0.816822 0.004626 Si\n0.816821 0.170170 0.495374 Si\n0.322252 0.322253 0.750000 Ni\n0.303530 0.688544 0.779947 O\n0.304608 0.699670 0.216782 O\n0.139226 0.225327 0.509493 O\n0.801204 0.858478 0.501063 O\n0.225327 0.139226 0.990508 O\n0.858478 0.801204 0.998938 O\n0.688543 0.303531 0.720053 O\n0.699670 0.304608 0.283218 O\n",
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"formula_full": "Li5 Si2 Ni1 O8",
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{
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"structure_string": "Pr2 Re2 Si2 C1\n1.0\n-0.000000 -4.097474 -0.000000\n4.445370 -2.048737 -3.467032\n4.438077 -2.048737 3.776313\nPr Re Si C\n2 2 2 1\ndirect\n0.428633 0.838607 0.304128 Pr\n0.571367 0.161394 0.695872 Pr\n0.797230 0.317782 0.087757 Re\n0.202770 0.682219 0.912243 Re\n0.847457 0.601693 0.703394 Si\n0.152544 0.398307 0.296606 Si\n0.000000 0.000000 0.000000 C\n",
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"formula_full": "Pr2 Re2 Si2 C1",
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{
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"created_at": "2022-09-04T14:38:00.801996Z",
"updated_at": "2022-09-04T14:38:00.802008Z",
"structure_string": "Li2 Mn1 Co1 O4\n1.0\n0.000000 4.966649 -0.041093\n2.859224 0.000000 0.000000\n0.000000 -1.643165 -4.662832\nLi Mn Co O\n2 1 1 4\ndirect\n-0.000001 0.499999 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.499999 -0.000000 Mn\n0.499999 0.000000 0.500000 Co\n0.725522 0.000000 0.241971 O\n0.722386 0.499999 0.745650 O\n0.277613 0.499999 0.254349 O\n0.274477 0.000000 0.758028 O\n",
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},
{
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"created_at": "2022-09-04T14:38:00.012523Z",
"updated_at": "2022-09-04T14:38:00.012544Z",
"structure_string": "Na1 Tl2 Ga1 F6\n1.0\n0.000000 4.232797 4.232797\n4.232797 -0.000000 4.232797\n4.232797 4.232797 0.000000\nNa Tl Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Tl\n0.750001 0.750001 0.750001 Tl\n0.000000 0.000000 0.000000 Ga\n0.228298 0.771703 0.771703 F\n0.228298 0.771703 0.228298 F\n0.771703 0.228298 0.771703 F\n0.771703 0.771703 0.228298 F\n0.228298 0.228298 0.771703 F\n0.771703 0.228298 0.228298 F\n",
"nsites": 10,
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],
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"volume": 151.6744112446074,
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"formula_full": "Na1 Tl2 Ga1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-90043",
"created_at": "2022-09-04T14:37:51.356820Z",
"updated_at": "2022-09-04T14:37:51.356848Z",
"structure_string": "U3 Al3 Ni1 Ru2\n1.0\n0.000000 0.000000 -3.988914\n-3.439420 -5.957249 0.000000\n-3.438920 5.956961 0.000000\nU Al Ni Ru\n3 3 1 2\ndirect\n0.499999 0.579763 -0.000000 U\n0.499999 0.420212 0.420231 U\n0.499999 0.999980 0.579768 U\n0.000000 0.231477 -0.000000 Al\n0.000000 0.768496 0.768499 Al\n0.000000 -0.000003 0.231501 Al\n0.499999 0.999982 -0.000000 Ni\n0.000000 0.333343 0.666690 Ru\n0.000000 0.666652 0.333310 Ru\n",
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],
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"formula_full": "U3 Al3 Ni1 Ru2",
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}
]
}