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{
"id": "jvasp-116830",
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"updated_at": "2022-09-04T14:38:43.480421Z",
"structure_string": "Mn6 O7 F5\n1.0\n8.936228 -0.000000 0.000000\n0.000000 4.620463 0.416967\n-0.000000 -0.032258 4.656417\nMn O F\n6 7 5\ndirect\n0.174254 0.980983 0.991178 Mn\n0.825747 0.980983 0.991178 Mn\n0.500000 0.011707 0.965764 Mn\n0.323124 0.511683 0.527643 Mn\n-0.000000 0.487668 0.493965 Mn\n0.676876 0.511683 0.527643 Mn\n0.834553 0.689886 0.305968 O\n0.165447 0.689886 0.305968 O\n0.500000 0.321966 0.693585 O\n0.164186 0.294064 0.695957 O\n0.339502 0.816023 0.812933 O\n0.660498 0.816023 0.812933 O\n0.835815 0.294064 0.695957 O\n0.654507 0.209622 0.197346 F\n-0.000000 0.788547 0.802409 F\n0.500000 0.717329 0.307301 F\n-0.000000 0.168256 0.174938 F\n0.345494 0.209622 0.197346 F\n",
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{
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"updated_at": "2022-09-04T14:38:43.480122Z",
"structure_string": "K2 Te1\n1.0\n12.392498 -0.000000 0.000000\n0.000000 12.392498 0.000000\n-0.000000 -0.000000 14.765665\nK Te\n2 1\ndirect\n0.000000 0.000000 0.205439 K\n0.000000 0.000000 0.794561 K\n0.000000 0.000000 0.000000 Te\n",
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{
"id": "jvasp-114964",
"created_at": "2022-09-04T14:38:43.478504Z",
"updated_at": "2022-09-04T14:38:43.478514Z",
"structure_string": "Ga1 I3\n1.0\n7.323511 -0.142595 -0.714511\n-2.512954 -5.436572 0.729729\n0.761491 -0.892117 -3.997259\nGa I\n1 3\ndirect\n0.574633 0.568001 0.116120 Ga\n0.912640 0.952684 -0.051688 I\n0.236269 0.614547 0.283857 I\n0.574853 0.274629 0.616280 I\n",
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"spacegroup": 44
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{
"id": "jvasp-114721",
"created_at": "2022-09-04T14:38:43.476109Z",
"updated_at": "2022-09-04T14:38:43.476136Z",
"structure_string": "Ca1 Zr1 O1\n1.0\n6.604132 0.000000 0.000000\n0.000000 6.604132 0.000000\n0.000000 0.000000 4.762595\nCa Zr O\n1 1 1\ndirect\n0.340056 0.000591 0.000000 Ca\n-0.005357 -0.053150 0.000000 Zr\n0.001270 0.272092 0.000000 O\n",
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{
"id": "jvasp-112048",
"created_at": "2022-09-04T14:38:43.470790Z",
"updated_at": "2022-09-04T14:38:43.470814Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.655771 0.012256 0.923682\n1.620899 4.379400 1.508543\n0.272437 0.300965 7.449339\nZn H C O\n1 4 4 4\ndirect\n0.812186 0.842545 0.289317 Zn\n0.615845 -0.004359 0.847285 H\n-0.003485 0.146592 0.774280 H\n0.132077 0.556454 0.773149 H\n0.520042 0.683148 0.738804 H\n0.712566 0.221758 0.543323 C\n0.696075 0.198962 0.754027 C\n0.419083 0.485304 0.816389 C\n0.333508 0.455104 0.032522 C\n0.821728 0.958992 0.509362 O\n0.619375 0.478955 0.415337 O\n0.186292 0.716082 0.071990 O\n0.382388 0.194527 0.158902 O\n",
"nsites": 13,
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{
"id": "jvasp-112137",
"created_at": "2022-09-04T14:38:43.468334Z",
"updated_at": "2022-09-04T14:38:43.468359Z",
"structure_string": "Zn1 H18 C11 O4\n1.0\n4.027538 0.146445 0.456503\n1.492012 4.192500 0.182287\n-0.127115 0.584571 16.412735\nZn H C O\n1 18 11 4\ndirect\n0.692445 0.942495 0.159362 Zn\n0.826155 0.803128 0.497310 H\n0.894050 0.314869 0.418273 H\n0.082329 0.161730 0.898651 H\n0.722266 0.295600 0.733407 H\n0.187701 0.150291 0.737689 H\n0.806985 0.301918 0.576002 H\n0.272660 0.157996 0.579636 H\n0.291304 0.661611 0.501428 H\n0.619724 0.313041 0.890344 H\n0.578667 0.836735 0.955720 H\n0.031314 0.656378 0.970639 H\n0.665264 0.794744 0.806690 H\n0.128950 0.642877 0.813008 H\n0.746417 0.792193 0.653171 H\n0.211717 0.647207 0.657039 H\n-0.085775 0.821635 0.340039 H\n0.381172 0.676444 0.346029 H\n0.359731 0.173510 0.422663 H\n0.700806 0.465068 0.047911 C\n0.791880 0.600408 0.964898 C\n0.849835 0.387125 0.891806 C\n0.899270 0.567667 0.811352 C\n0.949423 0.374478 0.734669 C\n0.119133 0.395077 0.421122 C\n0.033261 0.381720 0.577674 C\n0.066392 0.580159 0.499372 C\n0.152462 0.601187 0.343850 C\n0.217362 0.417988 0.266017 C\n0.984979 0.567800 0.655563 C\n0.817971 0.157142 0.058875 O\n0.022737 0.520693 0.207237 O\n0.483151 0.146135 0.263178 O\n0.511857 0.659578 0.102465 O\n",
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{
"id": "jvasp-112031",
"created_at": "2022-09-04T14:38:43.466327Z",
"updated_at": "2022-09-04T14:38:43.466353Z",
"structure_string": "H6 C13 S3 O1\n1.0\n3.574016 0.191502 1.235230\n1.101883 5.768145 1.206630\n0.678452 0.391818 12.847676\nH C S O\n6 13 3 1\ndirect\n0.450648 0.132065 0.138072 H\n0.400996 0.089082 0.783358 H\n0.893187 0.901615 0.632648 H\n0.394962 0.126090 0.980472 H\n0.454463 0.094662 0.343078 H\n0.898277 0.901858 0.430156 H\n0.078516 0.622575 0.042393 C\n0.134667 0.523294 0.645195 C\n0.139315 0.523358 0.448862 C\n0.171157 0.469487 0.755922 C\n0.166989 0.505947 0.145571 C\n0.180190 0.469714 0.341549 C\n0.995521 0.744014 0.483636 C\n0.992835 0.743922 0.592675 C\n0.331247 0.278773 0.186189 C\n0.306426 0.256003 0.815601 C\n0.336105 0.258376 0.297093 C\n0.298997 0.276158 0.923276 C\n0.154592 0.505639 0.947027 C\n0.270975 0.313708 0.555719 S\n0.030140 0.696850 0.834796 S\n0.025735 0.694516 0.244632 S\n0.923163 0.840083 0.035667 O\n",
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"formula_full": "H6 C13 S3 O1",
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{
"id": "jvasp-112054",
"created_at": "2022-09-04T14:38:43.462595Z",
"updated_at": "2022-09-04T14:38:43.462609Z",
"structure_string": "H12 C12 N4 O2\n1.0\n5.709900 0.020311 1.430473\n1.520158 5.105309 1.212003\n0.646281 0.329568 9.614130\nH C N O\n12 12 4 2\ndirect\n0.467865 0.301625 0.137968 H\n0.115927 0.599653 0.747906 H\n0.115927 0.099653 0.247907 H\n0.709719 0.385169 0.275496 H\n0.369778 0.168170 0.391421 H\n0.369777 0.668170 0.891421 H\n0.709718 0.885170 0.775496 H\n0.015374 0.638924 0.071771 H\n0.866970 0.769547 0.462277 H\n0.866968 0.269549 0.962276 H\n0.467865 0.801624 0.637968 H\n0.015375 0.138922 0.571771 H\n0.216954 0.373054 0.575096 C\n0.246349 0.552167 0.644609 C\n0.246349 0.052167 0.144609 C\n0.442636 0.666302 0.582748 C\n0.442636 0.166303 0.082747 C\n0.216952 0.873054 0.075096 C\n0.387823 0.811382 0.944074 C\n0.608868 0.110847 0.947765 C\n0.387824 0.311380 0.444074 C\n0.579959 0.432937 0.378580 C\n0.579959 0.932939 0.878579 C\n0.608868 0.610845 0.447766 C\n0.793571 0.247756 0.884223 N\n0.793574 0.747755 0.384222 N\n0.004131 0.774714 0.130823 N\n0.004131 0.274713 0.630823 N\n0.000241 0.115660 0.782401 O\n0.000241 0.615660 0.282401 O\n",
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{
"id": "jvasp-112762",
"created_at": "2022-09-04T14:38:43.462168Z",
"updated_at": "2022-09-04T14:38:43.462192Z",
"structure_string": "Li4 Mn6 Sb2 O16\n1.0\n5.754155 0.000267 0.000036\n-0.000272 5.967470 0.230397\n-0.000062 0.107298 8.922018\nLi Mn Sb O\n4 6 2 16\ndirect\n0.000007 0.247669 0.136494 Li\n0.499994 0.747662 0.636491 Li\n-0.000005 0.752333 0.863507 Li\n0.500004 0.252339 0.363510 Li\n0.249964 0.750007 0.249980 Mn\n-0.000001 0.500000 0.500002 Mn\n0.750040 0.249994 0.750020 Mn\n0.749961 0.749999 0.250019 Mn\n0.500004 0.000001 0.000000 Mn\n0.250039 0.250002 0.749981 Mn\n-0.000002 -0.000000 0.500002 Sb\n0.500001 0.500001 -0.000001 Sb\n-0.000032 0.972624 0.267092 O\n0.728306 0.758599 -0.003309 O\n0.228310 0.258602 0.496690 O\n0.499968 0.527378 0.232908 O\n0.000032 0.027377 0.732907 O\n0.500033 0.472622 0.767093 O\n0.271695 0.241401 0.003310 O\n0.500026 0.033724 0.779947 O\n0.728313 0.241396 0.003311 O\n0.228305 0.741398 0.503310 O\n0.499975 0.966277 0.220055 O\n0.000025 0.466276 0.720054 O\n0.771694 0.258603 0.496691 O\n-0.000025 0.533723 0.279946 O\n0.771690 0.741399 0.503310 O\n0.271690 0.758604 0.996690 O\n",
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{
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"created_at": "2022-09-04T14:38:43.462106Z",
"updated_at": "2022-09-04T14:38:43.462139Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n4.957557 -0.059274 -0.197927\n-1.485632 4.772729 -0.138381\n-0.020976 -0.022601 5.842110\nLi Mn Co O\n4 2 2 8\ndirect\n0.758019 0.501337 0.121020 Li\n0.266799 0.506848 0.359308 Li\n0.733202 0.493153 0.640692 Li\n0.241981 0.498664 0.878980 Li\n0.754157 0.010818 0.366052 Mn\n0.245843 0.989183 0.633948 Mn\n0.746340 0.994876 0.877952 Co\n0.253661 0.005126 0.122048 Co\n0.989930 0.764282 0.891581 O\n0.515782 0.784634 0.117198 O\n0.023085 0.788637 0.364505 O\n0.488465 0.755522 0.638117 O\n0.511535 0.244480 0.361882 O\n0.976916 0.211364 0.635495 O\n0.484219 0.215367 0.882802 O\n0.010070 0.235719 0.108418 O\n",
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{
"id": "jvasp-115155",
"created_at": "2022-09-04T14:38:43.459430Z",
"updated_at": "2022-09-04T14:38:43.459450Z",
"structure_string": "Mg1 Ir1 O2\n1.0\n2.981256 -0.000000 0.000000\n0.000000 2.981256 0.000000\n0.000000 -0.000000 4.909366\nMg Ir O\n1 1 2\ndirect\n0.000000 0.000000 0.231988 Mg\n0.500000 0.500000 0.734993 Ir\n0.000000 0.000000 0.802529 O\n0.500000 0.500000 0.230493 O\n",
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},
{
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"created_at": "2022-09-04T14:38:43.456295Z",
"updated_at": "2022-09-04T14:38:43.456319Z",
"structure_string": "Sr6 Zn2 Co2 O12\n1.0\n6.594155 0.017415 -0.293067\n-0.307152 6.587021 -0.293067\n0.016578 0.017415 6.600645\nSr Zn Co O\n6 2 2 12\ndirect\n0.884659 0.615341 0.249999 Sr\n0.250001 0.884657 0.615341 Sr\n0.615343 0.249999 0.884657 Sr\n0.750001 0.115341 0.384657 Sr\n0.384658 0.750000 0.115342 Sr\n0.115343 0.384657 0.749999 Sr\n0.250000 0.250000 0.250000 Zn\n0.750001 0.749999 0.749999 Zn\n0.500001 0.499999 0.499999 Co\n0.000000 0.000000 0.000000 Co\n0.087505 0.958431 0.276401 O\n0.458432 0.587504 0.776401 O\n0.587506 0.776401 0.458431 O\n0.776403 0.458431 0.587504 O\n0.041569 0.723597 0.912494 O\n0.223598 0.541568 0.412494 O\n0.912496 0.041567 0.723597 O\n0.541569 0.412495 0.223597 O\n0.412496 0.223597 0.541568 O\n0.276403 0.087504 0.958431 O\n0.723599 0.912494 0.041568 O\n0.958432 0.276401 0.087504 O\n",
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"formula_full": "Sr6 Zn2 Co2 O12",
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}
]
}