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{
"id": "jvasp-112063",
"created_at": "2022-09-04T14:38:44.109535Z",
"updated_at": "2022-09-04T14:38:44.109576Z",
"structure_string": "Ti1 H18 C10 O4\n1.0\n5.980833 0.047549 -0.497683\n-0.587334 5.167356 -1.250212\n-0.140328 0.196373 9.145730\nTi H C O\n1 18 10 4\ndirect\n0.692823 0.358115 0.690260 Ti\n0.181719 0.909568 0.231646 H\n0.047134 0.130488 0.606951 H\n0.889303 0.734468 0.900998 H\n-0.003838 0.786998 0.733744 H\n0.092971 0.533762 0.820506 H\n0.158890 0.650633 0.073137 H\n0.787790 0.936833 0.522853 H\n0.219788 0.347368 0.250859 H\n0.892584 0.192079 0.440135 H\n0.083695 0.612974 0.517727 H\n0.266977 0.856132 0.478943 H\n0.411835 0.796294 0.903172 H\n0.269349 0.046146 -0.006086 H\n0.570299 0.163964 0.208861 H\n0.758419 0.978056 0.107486 H\n0.582842 0.778372 0.303599 H\n0.550304 0.576431 0.121672 H\n0.972321 0.502388 0.262523 H\n0.497107 0.753857 0.188612 C\n0.580118 0.985255 0.125236 C\n0.438878 -0.009039 0.977035 C\n0.225648 0.646457 0.454063 C\n0.157170 0.536303 0.284626 C\n0.536162 0.152612 0.879722 C\n0.413093 0.534404 0.528914 C\n0.879621 0.130566 0.546580 C\n0.949623 0.639575 0.795406 C\n0.240437 0.720279 0.189118 C\n0.459282 0.303030 0.486223 O\n0.407200 0.242196 0.786526 O\n0.750174 0.199027 0.876852 O\n0.532801 0.670905 0.649360 O\n",
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{
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"created_at": "2022-09-04T14:38:35.036771Z",
"updated_at": "2022-09-04T14:38:35.036797Z",
"structure_string": "Ca4 Mn2 Sb2 O12\n1.0\n0.000000 5.520622 -0.042725\n7.699176 0.000000 0.000000\n0.000000 -0.318724 -5.619225\nCa Mn Sb O\n4 2 2 12\ndirect\n0.479522 0.750000 0.437316 Ca\n0.520478 0.250000 0.562682 Ca\n0.996254 0.750000 0.959726 Ca\n0.003747 0.250000 0.040272 Ca\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.301718 0.548993 0.704875 O\n0.581014 0.750000 0.031890 O\n0.698282 0.048993 0.295124 O\n0.105805 0.250000 0.461896 O\n0.186931 0.949569 0.215896 O\n0.813069 0.050432 0.784103 O\n0.186931 0.550432 0.215896 O\n0.301718 0.951007 0.704875 O\n0.894195 0.750000 0.538102 O\n0.698282 0.451007 0.295124 O\n0.813069 0.449568 0.784103 O\n0.418987 0.250000 0.968108 O\n",
"nsites": 20,
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],
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"density": 4.904226072706395,
"density_atomic": 0.08370101315560537,
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"formula_full": "Ca4 Mn2 Sb2 O12",
"formula_reduced": "Ca2MnSbO6",
"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-21609",
"created_at": "2022-09-04T14:38:30.391697Z",
"updated_at": "2022-09-04T14:38:30.391737Z",
"structure_string": "Ba2 Ce4 Mn2 S10\n1.0\n7.002324 -0.000000 -3.481688\n-1.731161 6.784956 -3.481688\n-0.015387 -0.019806 8.751387\nBa Ce Mn S\n2 4 2 10\ndirect\n0.250000 0.250000 0.500000 Ba\n0.749999 0.750000 0.500000 Ba\n0.342132 0.157868 -0.000000 Ce\n0.157868 0.657869 0.000000 Ce\n0.657868 0.842132 -0.000000 Ce\n0.842131 0.342131 1.000000 Ce\n0.250000 0.750000 0.500000 Mn\n0.749999 0.250000 0.500000 Mn\n0.500000 0.500000 -0.000000 S\n0.481936 0.981936 0.268141 S\n0.981935 0.786206 0.268141 S\n0.286205 0.481936 0.268141 S\n0.018064 0.213794 0.731859 S\n0.713794 0.518064 0.731858 S\n0.518064 0.018064 0.731858 S\n0.213794 0.713794 0.731859 S\n0.786205 0.286206 0.268141 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 18,
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{
"id": "jvasp-26788",
"created_at": "2022-09-04T14:38:30.447805Z",
"updated_at": "2022-09-04T14:38:30.447836Z",
"structure_string": "Sr2 Ga4 B4 O14\n1.0\n5.730987 0.000000 0.000000\n0.000000 6.860283 -2.356851\n0.000000 -0.003502 7.253841\nSr Ga B O\n2 4 4 14\ndirect\n0.250000 0.816383 0.816383 Sr\n0.750000 0.183617 0.183617 Sr\n0.750000 0.123420 0.705510 Ga\n0.250000 0.294490 0.876580 Ga\n0.750000 0.705510 0.123420 Ga\n0.250000 0.876580 0.294490 Ga\n0.250000 0.296054 0.513952 B\n0.250000 0.513952 0.296054 B\n0.750000 0.486048 0.703946 B\n0.750000 0.703946 0.486048 B\n0.500000 0.128424 0.871576 O\n0.750000 0.494857 0.893761 O\n0.750000 0.563645 0.304404 O\n0.250000 0.695596 0.436354 O\n0.750000 0.893761 0.494857 O\n0.250000 0.106239 0.505143 O\n0.000000 0.128424 0.871576 O\n0.000000 0.871576 0.128423 O\n0.750000 0.661213 0.661213 O\n0.750000 0.304404 0.563645 O\n0.500000 0.871576 0.128423 O\n0.250000 0.338787 0.338787 O\n0.250000 0.505143 0.106239 O\n0.250000 0.436355 0.695596 O\n",
"nsites": 24,
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"formula_full": "Sr2 Ga4 B4 O14",
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},
{
"id": "jvasp-112710",
"created_at": "2022-09-04T14:38:43.538800Z",
"updated_at": "2022-09-04T14:38:43.538828Z",
"structure_string": "As2 H2 Pb2 O8\n1.0\n6.676929 -0.000000 0.000000\n0.000000 4.895341 0.401755\n-0.000000 -0.081907 5.876998\nAs H Pb O\n2 2 2 8\ndirect\n0.796541 0.509202 0.258654 As\n0.203459 0.509202 0.758655 As\n0.523003 0.477712 0.016069 H\n0.476997 0.477711 0.516069 H\n0.215143 0.995482 0.236872 Pb\n0.784857 0.995482 0.736872 Pb\n0.929661 0.247542 0.393288 O\n0.933970 0.744847 0.095758 O\n0.066030 0.744847 0.595758 O\n0.070339 0.247542 0.893288 O\n0.637347 0.342484 0.069379 O\n0.640879 0.666730 0.441976 O\n0.359122 0.666730 0.941976 O\n0.362653 0.342483 0.569380 O\n",
"nsites": 14,
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"formula_full": "As2 H2 Pb2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-113155",
"created_at": "2022-09-04T14:38:44.724381Z",
"updated_at": "2022-09-04T14:38:44.724410Z",
"structure_string": "Li4 Ti2 Cr6 O16\n1.0\n5.066527 0.003847 2.956016\n1.703326 9.514157 -2.930968\n-0.027304 0.003486 5.865831\nLi Ti Cr O\n4 2 6 16\ndirect\n0.937725 0.186848 0.124543 Li\n0.437698 0.686850 0.124567 Li\n0.562300 0.313151 0.875435 Li\n0.062280 0.813153 0.875455 Li\n0.749998 0.750001 0.500002 Ti\n0.250003 0.250000 0.499997 Ti\n-0.000002 0.500000 0.500001 Cr\n0.000002 0.000000 0.499999 Cr\n0.500000 0.500001 0.500001 Cr\n-0.000003 0.500000 0.000002 Cr\n0.500003 0.000001 0.499999 Cr\n0.500002 0.000001 -0.000001 Cr\n0.095968 0.618786 0.261428 O\n0.357389 0.381223 0.738597 O\n0.857391 0.881223 0.738597 O\n0.904032 0.381214 0.738573 O\n0.404021 0.881217 0.738583 O\n0.595984 0.118785 0.261416 O\n0.142615 0.118777 0.261400 O\n0.368438 0.894699 0.263114 O\n0.142638 0.118789 0.714750 O\n0.642626 0.618789 0.714764 O\n0.131567 0.605302 0.736882 O\n0.631568 0.105301 0.736882 O\n0.857367 0.881211 0.285247 O\n0.868430 0.394699 0.263121 O\n0.642609 0.618779 0.261406 O\n0.357371 0.381212 0.285239 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cr-Li-O-Ti",
"density": 4.049332690028529,
"density_atomic": 0.0987466091055593,
"volume": 283.554040524756,
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"formula_full": "Li4 Ti2 Cr6 O16",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-16753",
"created_at": "2022-09-04T14:38:28.460732Z",
"updated_at": "2022-09-04T14:38:28.460751Z",
"structure_string": "Er3 Al3 Ni1 Ge2\n1.0\n3.449717 -5.975085 -0.000000\n3.449717 5.975085 0.000000\n-0.000000 0.000000 4.132112\nEr Al Ni Ge\n3 3 1 2\ndirect\n0.597280 0.597280 0.500000 Er\n0.402720 0.000000 0.500000 Er\n0.000000 0.402720 0.500000 Er\n0.000001 0.770849 0.000000 Al\n0.229152 0.229152 0.000000 Al\n0.770849 0.000001 0.000000 Al\n0.000000 0.000000 0.500000 Ni\n0.333334 0.666667 0.000000 Ge\n0.666667 0.333334 0.000000 Ge\n",
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],
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"volume": 170.3450965819249,
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"formula_full": "Er3 Al3 Ni1 Ge2",
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{
"id": "jvasp-112191",
"created_at": "2022-09-04T14:38:44.105376Z",
"updated_at": "2022-09-04T14:38:44.105401Z",
"structure_string": "H20 Pb1 C12 O4\n1.0\n3.996250 -0.251134 -0.348763\n-0.481280 4.711320 -0.310853\n0.513128 1.090021 16.233324\nH Pb C O\n20 1 12 4\ndirect\n0.648471 0.486773 0.377566 H\n0.989567 0.389032 0.479233 H\n0.146031 0.280780 0.901520 H\n0.544941 0.269641 0.950954 H\n0.384374 0.496362 0.778858 H\n0.799878 0.495543 0.819067 H\n0.603351 0.690241 0.646040 H\n0.019241 0.689542 0.686391 H\n0.816522 0.865229 0.510957 H\n0.229559 0.852586 0.551448 H\n0.023702 0.013960 0.372807 H\n0.422621 -0.032937 0.414921 H\n0.292362 0.822703 0.896231 H\n0.700532 0.800755 0.938709 H\n0.511846 0.026424 0.759471 H\n0.929423 0.026547 0.799307 H\n0.743242 0.219014 0.620674 H\n0.160248 0.215094 0.660357 H\n0.251888 0.506775 0.327745 H\n0.403378 0.367247 0.518045 H\n0.857298 0.854120 0.151052 Pb\n0.203922 0.429473 0.024713 C\n0.347181 0.404702 0.941476 C\n0.487489 0.683779 0.900454 C\n0.596971 0.627131 0.814287 C\n0.714454 0.894734 0.765260 C\n0.818738 0.823443 0.679830 C\n0.256299 0.128895 0.404299 C\n0.038563 -0.004821 0.543170 C\n0.174499 0.241389 0.487656 C\n0.423908 0.356679 0.347044 C\n0.531445 0.229956 0.269106 C\n0.941104 0.082865 0.627781 C\n-0.021738 0.229202 0.045436 O\n0.765711 0.367403 0.229063 O\n0.388094 -0.022860 0.246572 O\n0.310514 0.651829 0.070180 O\n",
"nsites": 37,
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],
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"volume": 306.09291475612065,
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"formula_full": "H20 Pb1 C12 O4",
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"formula_anonymous": "AB4C12D20",
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{
"id": "jvasp-112145",
"created_at": "2022-09-04T14:38:43.535895Z",
"updated_at": "2022-09-04T14:38:43.535918Z",
"structure_string": "Zr1 H2 C3 O4\n1.0\n4.290595 -0.140084 0.874106\n1.665797 4.236226 0.459862\n0.052171 -0.116452 5.839906\nZr H C O\n1 2 3 4\ndirect\n0.721498 0.175806 0.554458 Zr\n0.222741 0.692368 0.033134 H\n0.780260 0.776340 0.108996 H\n0.058483 0.471733 0.351285 C\n0.023920 0.593362 0.098432 C\n0.049057 0.360937 0.923003 C\n-0.002274 0.750543 0.479293 O\n0.391824 0.284636 0.354446 O\n0.324372 0.147156 0.843814 O\n0.786113 0.385490 0.850480 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.9889662743384133,
"density_atomic": 0.09313403401186628,
"volume": 107.37213421600414,
"volume_molar": 6.466101059503893,
"formula_full": "Zr1 H2 C3 O4",
"formula_reduced": "ZrH2C3O4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 4.33884085,
"spacegroup": 1
},
{
"id": "jvasp-112161",
"created_at": "2022-09-04T14:38:44.875682Z",
"updated_at": "2022-09-04T14:38:44.875699Z",
"structure_string": "Cd1 H2 C3 O4\n1.0\n3.729872 0.081246 0.214557\n0.671894 4.112983 0.465256\n0.130049 0.031588 6.480625\nCd H C O\n1 2 3 4\ndirect\n0.367168 0.723718 0.508949 Cd\n0.748006 0.937973 0.959621 H\n0.185389 0.919244 0.033329 H\n-0.005302 0.314402 0.805349 C\n0.766112 0.225301 0.200238 C\n0.934072 0.093641 0.000680 C\n0.545604 0.493984 0.200651 O\n0.839744 0.032462 0.368421 O\n0.797180 0.592829 0.764000 O\n0.263003 0.209926 0.679741 O\n",
"nsites": 10,
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"elements": [
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],
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"volume": 98.90474125135226,
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"formula_full": "Cd1 H2 C3 O4",
"formula_reduced": "CdH2C3O4",
"formula_anonymous": "AB2C3D4",
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"spacegroup": 1
},
{
"id": "jvasp-112822",
"created_at": "2022-09-04T14:38:44.439691Z",
"updated_at": "2022-09-04T14:38:44.439735Z",
"structure_string": "Li3 Fe4 O3 F9\n1.0\n5.398554 0.034157 -0.985384\n-1.048382 5.484273 -0.845413\n0.136343 0.291554 6.660006\nLi Fe O F\n3 4 3 9\ndirect\n0.040885 0.005002 0.032243 Li\n0.820822 0.634150 0.343186 Li\n0.262988 0.590740 0.142613 Li\n0.745740 0.433461 0.840612 Fe\n0.165116 0.353395 0.612685 Fe\n0.596963 0.145836 0.365889 Fe\n0.393159 0.860298 0.661984 Fe\n0.474053 0.584697 0.765779 O\n0.807492 0.355486 0.568805 O\n0.339910 0.121760 0.512609 O\n0.894722 0.669724 0.076438 F\n0.628944 0.095822 0.868230 F\n0.099858 0.333955 0.909118 F\n0.886178 0.147608 0.242414 F\n0.177222 0.612596 0.421868 F\n0.091539 0.853987 0.766227 F\n0.518418 0.406493 0.231613 F\n0.674496 0.867458 0.485797 F\n0.381483 0.927528 0.151905 F\n",
"nsites": 19,
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"elements": [
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"density_atomic": 0.09510129639778726,
"volume": 199.7869715732085,
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"formula_full": "Li3 Fe4 O3 F9",
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},
{
"id": "jvasp-116525",
"created_at": "2022-09-04T14:38:43.515976Z",
"updated_at": "2022-09-04T14:38:43.516004Z",
"structure_string": "K2 Hg2 Br6 O2\n1.0\n8.180117 -0.085363 0.000000\n-6.977048 4.271114 0.000000\n-0.000000 -0.000000 10.107012\nK Hg Br O\n2 2 6 2\ndirect\n0.758758 0.241243 0.329572 K\n0.241242 0.758757 0.829571 K\n-0.000010 0.000010 0.579827 Hg\n0.000010 -0.000010 0.079827 Hg\n0.844917 0.155084 0.632369 Br\n0.155083 0.844915 0.132369 Br\n0.845001 0.155000 0.026794 Br\n0.154999 0.845000 0.526794 Br\n0.539450 0.460550 0.829571 Br\n0.460550 0.539450 0.329571 Br\n0.346808 0.653192 0.329566 O\n0.653192 0.346808 0.829565 O\n",
"nsites": 12,
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"elements": [
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],
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"volume_molar": 17.419111327307782,
"formula_full": "K2 Hg2 Br6 O2",
"formula_reduced": "KHgBr3O",
"formula_anonymous": "ABCD3",
"energy_above_hull": 0.0,
"spacegroup": 63
}
]
}