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{
"id": "jvasp-112239",
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{
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"updated_at": "2022-09-04T14:38:55.337139Z",
"structure_string": "Al1 N1 O4\n1.0\n2.900950 -3.090407 0.000000\n2.900950 3.090407 0.000000\n0.000000 0.000000 2.820384\nAl N O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 N\n0.201233 0.201233 0.500000 O\n0.315513 0.684488 0.000000 O\n0.798768 0.798768 0.500000 O\n0.684488 0.315513 0.000000 O\n",
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{
"id": "jvasp-52437",
"created_at": "2022-09-04T14:38:16.507248Z",
"updated_at": "2022-09-04T14:38:16.507268Z",
"structure_string": "Co2 P2 H12 N2 O10\n1.0\n4.752583 0.000000 0.000000\n0.000000 5.620982 0.000000\n0.000000 0.000000 8.835422\nCo P H N O\n2 2 12 2 10\ndirect\n0.520164 0.500000 0.022644 Co\n0.020165 0.000000 0.977356 Co\n0.086506 0.500000 0.808504 P\n0.586506 0.000000 0.191495 P\n0.594332 0.140801 0.808631 H\n0.594332 0.859199 0.808631 H\n0.094333 0.640801 0.191369 H\n0.149738 0.152488 0.593563 H\n0.149738 0.847512 0.593563 H\n0.094333 0.359199 0.191369 H\n0.649737 0.652488 0.406437 H\n0.979746 0.000000 0.454571 H\n0.479747 0.500000 0.545428 H\n0.342832 0.000000 0.462694 H\n0.842832 0.500000 0.537306 H\n0.649737 0.347512 0.406437 H\n0.655883 0.500000 0.472736 N\n0.155884 0.000000 0.527263 N\n0.731638 0.219467 0.112781 O\n0.731638 0.780533 0.112781 O\n0.231638 0.280533 0.887219 O\n0.231638 0.719467 0.887219 O\n0.768079 0.500000 0.830586 O\n0.154763 0.500000 0.637072 O\n0.268080 0.000000 0.169413 O\n0.215415 0.500000 0.208321 O\n0.654763 0.000000 0.362928 O\n0.715415 0.000000 0.791679 O\n",
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{
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"updated_at": "2022-09-04T14:37:06.206315Z",
"structure_string": "Ga4 H4 O8\n1.0\n3.005526 -0.000000 0.000000\n-0.000000 4.534518 0.000000\n0.000000 0.000000 9.897281\nGa H O\n4 4 8\ndirect\n0.250000 0.444549 0.356874 Ga\n0.250000 0.055451 0.856874 Ga\n0.750001 0.555452 0.643126 Ga\n0.750001 0.944549 0.143126 Ga\n0.250000 0.093110 0.592814 H\n0.250000 0.406890 0.092814 H\n0.750001 0.906890 0.407186 H\n0.750001 0.593110 0.907186 H\n0.250000 0.809530 0.692744 O\n0.250000 0.690471 0.192744 O\n0.750001 0.190471 0.307256 O\n0.750001 0.309529 0.807256 O\n0.250000 0.303993 0.557098 O\n0.250000 0.196007 0.057098 O\n0.750001 0.696007 0.442902 O\n0.750001 0.803993 0.942902 O\n",
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{
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"updated_at": "2022-09-04T14:37:34.790553Z",
"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n4.967746 0.006616 0.003047\n0.818400 6.401027 0.047124\n0.822961 0.630702 6.369763\nLi Cr Fe O\n6 3 3 12\ndirect\n0.498300 0.163906 0.834461 Li\n0.499393 0.496765 0.500436 Li\n0.000581 -0.000462 0.003198 Li\n0.993052 0.338237 0.663922 Li\n0.506936 0.836139 0.161767 Li\n0.001712 0.665536 0.336089 Li\n0.750007 0.413742 0.086280 Cr\n0.250007 0.583910 0.916069 Cr\n0.250017 0.921055 0.578940 Cr\n0.750128 0.081299 0.418720 Fe\n0.249826 0.246485 0.253501 Fe\n0.750039 0.753824 0.746175 Fe\n0.120967 0.637990 0.633956 O\n0.877041 0.032998 0.695446 O\n0.623128 0.471016 0.802558 O\n0.879912 0.357899 0.366618 O\n0.876890 0.697471 0.028983 O\n0.619869 0.133492 0.142268 O\n0.384045 0.198828 0.529957 O\n0.379106 0.866030 0.861976 O\n0.623060 0.804642 0.467021 O\n0.121743 0.300866 0.971436 O\n0.378201 0.528464 0.199111 O\n0.116047 0.969877 0.301106 O\n",
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{
"id": "jvasp-104147",
"created_at": "2022-09-04T14:37:12.679159Z",
"updated_at": "2022-09-04T14:37:12.679180Z",
"structure_string": "H16 C16 O2\n1.0\n5.576192 -0.047878 -0.618766\n-2.572031 5.424315 -0.081062\n-0.089415 -0.178761 9.539638\nH C O\n16 16 2\ndirect\n0.270957 0.715372 0.012764 H\n0.045523 0.370244 0.328187 H\n0.045524 0.370246 0.828189 H\n0.859892 0.454647 0.639281 H\n0.859892 0.454643 0.139280 H\n0.638130 0.107890 0.949543 H\n0.614894 0.931365 0.714219 H\n0.614897 0.931362 0.214221 H\n0.638132 0.107893 0.449544 H\n0.048829 0.909443 0.072610 H\n0.034423 0.178714 0.140604 H\n0.034423 0.178717 0.640605 H\n0.758291 0.756100 0.805870 H\n0.758294 0.756096 0.305870 H\n0.270955 0.715372 0.512762 H\n0.048827 0.909446 0.572609 H\n0.330122 0.216776 0.375241 C\n0.225759 0.387208 0.393895 C\n0.225760 0.387208 0.893896 C\n0.352891 0.582297 0.500860 C\n0.352891 0.582296 0.000861 C\n0.731119 0.826143 0.702425 C\n0.731121 0.826140 0.202426 C\n0.330121 0.216775 0.875241 C\n0.011792 0.994053 0.165640 C\n0.580620 0.610169 0.091252 C\n0.559387 0.242358 0.464988 C\n0.559386 0.242357 0.964988 C\n0.680362 0.435426 0.571021 C\n0.680360 0.435423 0.071021 C\n0.011790 0.994055 0.665640 C\n0.580619 0.610172 0.591251 C\n0.225637 0.018024 0.774930 O\n0.225639 0.018024 0.274930 O\n",
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{
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"created_at": "2022-09-04T14:36:43.287130Z",
"updated_at": "2022-09-04T14:36:43.287147Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.926606 0.068910 -0.058839\n1.478355 4.380165 0.340175\n-0.191782 -0.103008 9.365599\nCd H C O\n1 8 6 4\ndirect\n0.605360 0.719559 0.796053 Cd\n0.851979 0.682862 0.485703 H\n0.278581 0.588953 0.416764 H\n0.743579 0.477479 0.274490 H\n0.372188 0.283199 0.193898 H\n0.932856 0.850142 0.175350 H\n0.359358 0.756457 0.106342 H\n0.839045 0.156082 0.398143 H\n0.467708 0.961826 0.317569 H\n0.960596 0.134049 0.994921 C\n0.129781 0.951982 0.134591 C\n0.251481 0.128518 0.248448 C\n0.250452 0.305150 0.597181 C\n0.081500 0.487250 0.457489 C\n0.959784 0.310758 0.343611 C\n-0.005496 0.990158 0.880008 O\n0.419508 0.018489 0.594413 O\n0.216330 0.449020 0.712108 O\n0.791557 0.420713 -0.002305 O\n",
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{
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"created_at": "2022-09-04T14:38:28.506075Z",
"updated_at": "2022-09-04T14:38:28.506101Z",
"structure_string": "Li8 H12 Ru2\n1.0\n4.040980 2.333061 3.279682\n-4.040980 2.333061 3.279682\n0.000000 -4.666123 3.279682\nLi H Ru\n8 12 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.749999 0.749999 0.749999 Li\n0.625788 0.874211 0.250000 Li\n0.874211 0.250000 0.625789 Li\n0.250000 0.625789 0.874210 Li\n0.125789 0.750000 0.374211 Li\n0.750000 0.374211 0.125789 Li\n0.374211 0.125789 0.750000 Li\n0.293141 0.953148 0.059581 H\n0.059581 0.293141 0.953147 H\n0.953148 0.059581 0.293141 H\n0.559581 0.453148 0.793140 H\n0.793140 0.559581 0.453148 H\n0.453148 0.793140 0.559581 H\n0.440418 0.546852 0.206859 H\n0.940418 0.706859 0.046852 H\n0.046852 0.940418 0.706859 H\n0.500000 0.500000 0.500000 H\n0.206859 0.440418 0.546852 H\n0.546852 0.206859 0.440418 H\n0.706859 0.046852 0.940418 Ru\n0.000000 0.000000 0.000000 Ru\n",
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{
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"structure_string": "Si1 C1\n1.0\n2.035443 2.035443 0.000000\n2.035443 -0.000000 -2.035443\n0.000000 2.035443 -2.035443\nSi C\n1 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.499999 0.499999 0.499999 C\n",
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},
{
"id": "jvasp-51350",
"created_at": "2022-09-04T14:37:07.301504Z",
"updated_at": "2022-09-04T14:37:07.301532Z",
"structure_string": "Li2 H2 O4\n1.0\n2.732310 3.737636 -1.369368\n-2.732310 3.737636 1.369368\n-0.006917 0.000000 3.306563\nLi H O\n2 2 4\ndirect\n0.312850 0.312851 0.499999 Li\n0.687150 0.687151 0.499999 Li\n0.809101 0.190900 0.279890 H\n0.190900 0.809101 0.720108 H\n0.709588 0.290413 0.446285 O\n0.290412 0.709589 0.553714 O\n0.172447 0.172447 -0.000000 O\n0.827554 0.827554 -0.000000 O\n",
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{
"id": "jvasp-111891",
"created_at": "2022-09-04T14:38:42.050505Z",
"updated_at": "2022-09-04T14:38:42.050532Z",
"structure_string": "Li16 Co2 O10 F2\n1.0\n5.242851 0.061337 0.526847\n-0.243894 5.666584 0.768663\n0.069022 -0.067978 8.508974\nLi Co O F\n16 2 10 2\ndirect\n0.345658 0.234781 0.120872 Li\n0.141882 0.275478 0.381361 Li\n0.345116 0.914350 0.449965 Li\n0.845165 0.414369 0.949945 Li\n0.810879 0.057174 0.285441 Li\n0.310911 0.557160 0.785454 Li\n0.019142 0.318493 0.662249 Li\n0.519145 0.818459 0.162280 Li\n0.641931 0.775497 0.881361 Li\n0.505905 0.151975 0.859675 Li\n0.183494 0.942349 0.705020 Li\n0.683468 0.442305 0.204980 Li\n0.666969 0.099346 0.562519 Li\n0.167009 0.599325 0.062479 Li\n0.845667 0.734809 0.620821 Li\n0.005820 0.651984 0.359560 Li\n0.987124 -0.000391 0.974939 Co\n0.487082 0.499595 0.474925 Co\n0.329956 0.198808 0.557546 O\n0.829991 0.698819 0.057553 O\n0.797389 0.345854 0.405997 O\n0.297433 0.845871 0.906011 O\n0.190252 0.647975 0.580899 O\n0.833447 0.013392 0.747782 O\n0.671743 0.798908 0.432737 O\n0.171799 0.298922 0.932780 O\n0.333423 0.513349 0.247769 O\n0.690250 0.147998 0.080889 O\n0.670999 0.501546 0.773087 F\n0.170952 0.001493 0.273095 F\n",
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{
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"created_at": "2022-09-04T14:36:33.620427Z",
"updated_at": "2022-09-04T14:36:33.620455Z",
"structure_string": "Mg3 H4 O5\n1.0\n1.553099 -2.690045 -0.000000\n1.553099 2.690045 -0.000000\n-0.000000 -0.000000 12.112118\nMg H O\n3 4 5\ndirect\n0.333333 0.666668 0.899450 Mg\n0.666668 0.333333 0.100550 Mg\n0.000000 0.000000 0.500000 Mg\n0.666668 0.333333 0.732025 H\n0.333333 0.666668 0.267975 H\n0.333333 0.666668 0.667480 H\n0.666668 0.333333 0.332520 H\n0.666668 0.333333 0.412710 O\n0.333333 0.666668 0.587290 O\n0.333333 0.666668 0.187644 O\n0.000000 0.000000 0.000000 O\n0.666668 0.333333 0.812356 O\n",
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"formula_reduced": "Mg3H4O5",
"formula_anonymous": "A3B4C5",
"energy_above_hull": 1.8427787208333333,
"spacegroup": 164
}
]
}