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{
"id": "jvasp-111230",
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"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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{
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"structure_string": "Sr4 Fe3 Cl1 O8\n1.0\n3.899501 -0.000000 0.000000\n0.000000 3.899501 0.000000\n-0.000000 -0.000000 15.099731\nSr Fe Cl O\n4 3 1 8\ndirect\n0.000000 0.000000 0.618333 Sr\n0.000000 0.000000 0.132273 Sr\n0.000000 0.000000 0.381667 Sr\n0.000000 0.000000 0.867726 Sr\n0.500000 0.500000 0.751189 Fe\n0.500000 0.500000 0.248811 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 -0.000000 Cl\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.627480 O\n-0.000000 0.500000 0.775696 O\n0.500000 0.500000 0.372520 O\n0.500000 0.000000 0.224304 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.224304 O\n0.500000 0.000000 0.775696 O\n",
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{
"id": "jvasp-113198",
"created_at": "2022-09-04T14:38:44.327941Z",
"updated_at": "2022-09-04T14:38:44.327968Z",
"structure_string": "Li4 Fe4 O2 F8\n1.0\n2.853095 0.000078 -0.000006\n1.427035 4.863422 0.000015\n-0.000017 0.000058 12.764336\nLi Fe O F\n4 4 2 8\ndirect\n0.775024 0.449617 0.888402 Li\n0.224971 0.550385 0.388401 Li\n0.511668 0.976371 0.992409 Li\n0.488331 0.023631 0.492407 Li\n0.750077 0.500110 0.616565 Fe\n0.249926 0.499889 0.116566 Fe\n0.962634 0.075266 0.257554 Fe\n0.037362 0.924730 0.757555 Fe\n0.324301 0.351826 0.254195 O\n0.675694 0.648173 0.754195 O\n0.873612 0.252544 0.028307 F\n0.126389 0.747457 0.528307 F\n0.847864 0.304637 0.466182 F\n0.152135 0.695365 0.966183 F\n0.578276 0.843062 0.143819 F\n0.421729 0.156940 0.643819 F\n0.579211 0.841851 0.352567 F\n0.420785 0.158148 0.852568 F\n",
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{
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"created_at": "2022-09-04T14:38:43.533058Z",
"updated_at": "2022-09-04T14:38:43.533080Z",
"structure_string": "Na1 V4 Cd3 O12\n1.0\n5.276644 -0.007431 -0.017337\n-0.038479 5.331235 -0.017526\n0.025203 0.025438 7.536226\nNa V Cd O\n1 4 3 12\ndirect\n0.504898 0.531976 0.250023 Na\n0.996529 0.500786 0.005000 V\n0.503366 0.001438 0.496672 V\n0.996555 0.500792 0.494993 V\n0.503349 0.001424 0.003331 V\n0.998647 0.029399 0.249979 Cd\n0.490670 0.470456 0.750006 Cd\n0.006863 0.968082 0.749992 Cd\n0.063732 0.481990 0.250000 O\n0.426873 0.990281 0.250003 O\n0.711977 0.285816 0.034310 O\n0.793507 0.791192 0.458683 O\n0.293236 0.707849 0.536812 O\n0.711998 0.285831 0.465694 O\n0.293220 0.707852 0.963188 O\n0.207728 0.208491 0.539645 O\n0.577367 0.013910 0.750003 O\n0.793479 0.791167 0.041311 O\n0.207694 0.208464 0.960350 O\n0.918297 0.522819 0.749999 O\n",
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{
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"created_at": "2022-09-04T14:38:48.481966Z",
"updated_at": "2022-09-04T14:38:48.481988Z",
"structure_string": "Rb2 In1 As1 I6\n1.0\n7.362709 0.000000 4.250862\n2.454236 6.941629 4.250862\n-0.000000 0.000000 8.501724\nRb In As I\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 In\n0.000000 0.000000 0.000000 As\n0.759263 0.240737 0.240737 I\n0.240737 0.240737 0.759262 I\n0.240738 0.759263 0.759262 I\n0.240738 0.759263 0.240737 I\n0.759263 0.240737 0.759262 I\n0.759263 0.759263 0.240737 I\n",
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{
"id": "jvasp-110334",
"created_at": "2022-09-04T14:38:38.449041Z",
"updated_at": "2022-09-04T14:38:38.449060Z",
"structure_string": "Na2 Li1 Tl1 F6\n1.0\n5.054381 -0.000000 2.918148\n1.684794 4.765316 2.918148\n0.000000 -0.000000 5.836296\nNa Li Tl F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.749999 0.750001 0.750001 Na\n0.499999 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Tl\n0.261874 0.261874 0.738127 F\n0.261873 0.738127 0.738127 F\n0.738125 0.738127 0.261875 F\n0.261873 0.738127 0.261875 F\n0.738126 0.261874 0.738127 F\n0.738126 0.261874 0.261875 F\n",
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{
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"created_at": "2022-09-04T14:38:38.477900Z",
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"structure_string": "Li1 Fe1 Si2 O6\n1.0\n5.385924 -0.015301 0.000000\n-2.715275 4.651418 0.000000\n0.000000 0.000000 5.589606\nLi Fe Si O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.500000 0.000000 Fe\n0.500000 0.000000 0.665260 Si\n-0.000000 0.500000 0.334741 Si\n0.153743 0.366405 0.167812 O\n0.633594 0.846257 0.832189 O\n0.241938 0.758062 0.500000 O\n0.758061 0.241939 0.500000 O\n0.366404 0.153743 0.832189 O\n0.846256 0.633596 0.167812 O\n",
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{
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"created_at": "2022-09-04T14:38:36.645636Z",
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"structure_string": "Rb2 Sb1 Au1 I6\n1.0\n7.290098 -0.000000 4.208940\n2.430033 6.873170 4.208940\n-0.000000 -0.000000 8.417880\nRb Sb Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n0.746155 0.253845 0.253845 I\n0.253845 0.253845 0.746155 I\n0.253845 0.746155 0.746155 I\n0.253845 0.746155 0.253845 I\n0.746155 0.253845 0.746155 I\n0.746155 0.746155 0.253845 I\n",
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{
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"created_at": "2022-09-04T14:38:39.955466Z",
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"structure_string": "Li4 Mn8 O12 F4\n1.0\n5.867974 0.040253 -0.298586\n-0.157473 6.055480 -0.084399\n-0.028492 0.036834 8.360033\nLi Mn O F\n4 8 12 4\ndirect\n0.209060 0.003244 0.106174 Li\n0.709062 0.503244 0.606171 Li\n0.790941 0.996755 0.893825 Li\n0.290939 0.496754 0.393828 Li\n0.250003 0.749994 0.749998 Mn\n0.749996 0.250005 0.250002 Mn\n0.000001 0.500003 0.000000 Mn\n0.500000 -0.000003 0.500000 Mn\n0.750000 0.750003 0.249995 Mn\n-0.000001 -0.000001 0.500000 Mn\n0.500001 0.500002 0.000001 Mn\n0.249999 0.249996 0.750002 Mn\n0.241778 0.287022 0.979375 O\n0.226733 0.725033 0.975894 O\n0.726724 0.225041 0.475893 O\n0.456778 0.501975 0.764451 O\n0.956774 0.001986 0.264450 O\n0.741783 0.787030 0.479372 O\n0.543222 0.498023 0.235547 O\n0.258216 0.212969 0.520626 O\n0.773267 0.274966 0.024106 O\n0.273278 0.774958 0.524107 O\n0.043225 0.998012 0.735549 O\n0.758223 0.712977 0.020625 O\n0.472882 0.993847 0.233307 F\n0.527118 0.006151 0.766692 F\n0.027114 0.506157 0.266693 F\n0.972886 0.493841 0.733306 F\n",
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"created_at": "2022-09-04T14:38:46.693204Z",
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"structure_string": "Sn2 H24 C12 F4\n1.0\n4.425479 0.387200 -0.000134\n-0.283420 8.118629 -0.000122\n0.000451 -0.000177 10.097223\nSn H C F\n2 24 12 4\ndirect\n0.289723 0.725882 0.537765 Sn\n0.619899 0.580441 0.037782 Sn\n0.763922 0.547308 0.783452 H\n0.441670 0.433728 0.812561 H\n0.747348 0.198962 0.902782 H\n0.069335 0.314729 0.917251 H\n0.162484 0.107328 0.402743 H\n0.145899 0.758970 0.283420 H\n0.468155 0.872543 0.312568 H\n-0.174843 0.958824 0.168238 H\n0.133521 0.084049 0.153502 H\n0.633184 0.235499 0.116093 H\n0.521054 0.190203 0.278694 H\n0.840469 -0.008419 0.417209 H\n0.084695 0.347436 0.668275 H\n0.776330 0.222214 0.653542 H\n0.825671 0.927398 0.723052 H\n0.006922 -0.052005 0.877005 H\n0.470709 0.792490 0.785470 H\n0.084126 0.378889 0.222967 H\n0.148233 0.672279 0.789154 H\n0.902998 0.358262 0.376944 H\n0.761585 0.633979 0.289163 H\n0.439123 0.513763 0.285514 H\n0.276630 0.070749 0.616132 H\n0.388793 0.116061 0.778724 H\n-0.064063 0.061177 0.215922 C\n0.868948 0.297807 0.855144 C\n0.242090 0.850001 0.349359 C\n0.040869 0.008485 0.355104 C\n0.667702 0.456285 0.849383 C\n0.719724 0.213890 0.217797 C\n0.862252 0.368589 0.269551 C\n0.047580 0.937683 0.769605 C\n0.190105 0.092375 0.717840 C\n0.665754 0.525036 0.245445 C\n0.244036 0.781233 0.745443 C\n0.973904 0.245094 0.715965 C\n0.129342 0.592342 0.036608 F\n0.780361 0.714010 0.536600 F\n0.314254 0.484005 0.511921 F\n0.595319 0.822323 0.011958 F\n",
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"structure_string": "Ca2 H20 C14 O8\n1.0\n4.368025 -0.069543 -0.255811\n-1.232684 7.456182 -0.863200\n0.016742 0.137382 11.305441\nCa H C O\n2 20 14 8\ndirect\n0.927212 0.500243 0.819485 Ca\n0.927212 0.000243 0.819485 Ca\n0.192594 0.078427 0.398203 H\n0.190466 0.807368 0.443804 H\n0.190466 0.307368 0.443803 H\n0.735025 0.840392 0.541675 H\n0.735024 0.340393 0.541675 H\n0.736823 0.114912 0.498693 H\n0.736824 0.614912 0.498693 H\n0.669459 0.667525 0.287188 H\n0.669458 0.167526 0.287188 H\n0.192595 0.578427 0.398203 H\n0.668959 0.394211 0.334348 H\n0.668960 0.894211 0.334348 H\n0.659316 0.745855 0.073616 H\n0.658073 0.969401 0.128543 H\n0.658072 0.469401 0.128543 H\n0.659316 0.245855 0.073616 H\n0.145377 0.869588 0.220257 H\n0.159577 0.145465 0.167351 H\n0.159577 0.645465 0.167351 H\n0.145377 0.369588 0.220257 H\n0.503705 0.840762 0.098372 C\n0.503705 0.340762 0.098372 C\n0.306159 0.776613 0.198238 C\n0.306159 0.276613 0.198238 C\n0.513596 0.763566 0.309558 C\n0.513595 0.263566 0.309558 C\n0.342862 0.711028 0.418813 C\n0.579465 0.709448 0.523117 C\n0.579465 0.209449 0.523117 C\n0.329898 0.861774 0.982906 C\n0.329898 0.361774 0.982906 C\n0.464088 0.657254 0.640811 C\n0.464087 0.157254 0.640811 C\n0.342861 0.211029 0.418813 C\n0.657579 0.214098 0.733134 O\n0.204928 0.056483 0.646006 O\n0.204929 0.556482 0.646006 O\n0.453669 0.475602 0.916288 O\n0.453670 0.975602 0.916288 O\n0.059453 0.268122 0.952427 O\n0.059453 0.768122 0.952427 O\n0.657580 0.714097 0.733134 O\n",
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"formula_reduced": "CaH10C7O4",
"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.423175655454545,
"spacegroup": 1
}
]
}