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{
"id": "jvasp-44643",
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"structure_string": "Li2 Cr1 Ni1 O4\n1.0\n5.043899 -0.181378 -0.000000\n2.044375 4.614580 0.000000\n-3.544137 -2.216602 2.828355\nLi Cr Ni O\n2 1 1 4\ndirect\n0.249999 0.750000 0.500001 Li\n0.500000 0.500000 -0.000000 Li\n0.750000 0.250000 0.500001 Cr\n0.000000 0.000000 0.000000 Ni\n0.516698 0.016698 0.500001 O\n0.232412 0.232412 -0.000000 O\n0.983302 0.483302 0.500001 O\n0.767588 0.767588 -0.000000 O\n",
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{
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"structure_string": "Cu2 H4 O4\n1.0\n1.492204 5.225412 0.000000\n-1.512010 5.221887 0.000000\n0.000000 0.000000 5.327090\nCu H O\n2 4 4\ndirect\n0.178952 0.179342 0.239394 Cu\n0.821047 0.820659 0.739394 Cu\n0.510461 0.511287 0.411412 H\n0.489538 0.488714 0.911412 H\n0.883990 0.882971 0.225517 H\n0.116009 0.117030 0.725517 H\n0.552642 0.553764 0.243967 O\n0.447356 0.446237 0.743967 O\n0.796974 0.796753 0.298244 O\n0.203025 0.203248 0.798244 O\n",
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{
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"updated_at": "2022-09-04T14:38:43.421242Z",
"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_full": "Ca2 H20 C14 O8",
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{
"id": "jvasp-46904",
"created_at": "2022-09-04T14:38:07.341742Z",
"updated_at": "2022-09-04T14:38:07.341771Z",
"structure_string": "Li6 Ni1 O1 F6\n1.0\n-0.000000 -2.004860 -2.004860\n-0.000000 2.004860 -2.004860\n14.557043 0.000000 2.004860\nLi Ni O F\n6 1 1 6\ndirect\n0.575489 0.575489 0.150978 Li\n0.146546 0.146546 0.293090 Li\n0.715377 0.715377 0.430754 Li\n0.284623 0.284623 0.569246 Li\n0.853454 0.853454 0.706910 Li\n0.424511 0.424511 0.849022 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 O\n0.077577 0.077577 0.155153 F\n0.646158 0.646158 0.292316 F\n0.215455 0.215455 0.430909 F\n0.784545 0.784545 0.569091 F\n0.353842 0.353842 0.707684 F\n0.922423 0.922423 0.844847 F\n",
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{
"id": "jvasp-33719",
"created_at": "2022-09-04T14:38:00.979688Z",
"updated_at": "2022-09-04T14:38:00.979732Z",
"structure_string": "P2 H12 N2 O4\n1.0\n3.711080 5.786280 0.000000\n-3.711080 5.786280 0.000000\n0.000000 -0.000000 3.891292\nP H N O\n2 12 2 4\ndirect\n0.250000 0.250000 0.065846 P\n0.750000 0.750000 0.934153 P\n0.780274 0.115242 0.345581 H\n0.884758 0.219726 0.654418 H\n0.615242 0.280274 0.654418 H\n0.719726 0.384758 0.345581 H\n0.400395 0.099605 0.291298 H\n0.900395 0.599605 0.708702 H\n0.099605 0.400395 0.291298 H\n0.280274 0.615242 0.654418 H\n0.384758 0.719726 0.345581 H\n0.219726 0.884758 0.654418 H\n0.115242 0.780274 0.345581 H\n0.599605 0.900395 0.708702 H\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.363505 0.363505 0.867960 O\n0.136494 0.136494 0.867960 O\n0.863505 0.863505 0.132040 O\n0.636494 0.636494 0.132040 O\n",
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{
"id": "jvasp-98641",
"created_at": "2022-09-04T14:35:49.165629Z",
"updated_at": "2022-09-04T14:35:49.165646Z",
"structure_string": "Ga2 H24 N6 O6 F12\n1.0\n5.857995 0.256518 1.238357\n2.321830 7.100714 0.443519\n0.728323 -0.177731 10.344862\nGa H N O F\n2 24 6 6 12\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.054558 0.196734 0.496817 H\n0.326416 0.879053 0.616553 H\n0.673585 0.120947 0.383447 H\n0.056262 0.051433 0.690030 H\n0.943738 0.948566 0.309970 H\n0.322421 0.105281 0.638436 H\n0.677580 0.894719 0.361564 H\n0.968656 0.465671 0.343474 H\n0.031344 0.534329 0.656527 H\n0.336861 0.364660 0.102314 H\n0.663139 0.635339 0.897686 H\n0.945442 0.803266 0.503183 H\n0.787598 0.790057 0.806281 H\n0.379659 0.315945 0.257073 H\n0.620341 0.684055 0.742927 H\n0.739632 0.451358 0.063162 H\n0.260368 0.548641 0.936838 H\n0.439864 0.835006 0.139067 H\n0.560136 0.164994 0.860934 H\n0.587386 0.682389 0.243238 H\n0.412614 0.317610 0.756762 H\n0.761339 0.742656 0.096939 H\n0.212403 0.209943 0.193719 H\n0.238661 0.257343 0.903061 H\n0.774605 0.974362 0.382907 N\n0.255771 0.331525 0.199139 N\n0.225395 0.025638 0.617093 N\n0.597723 0.717210 0.142838 N\n0.402277 0.282790 0.857162 N\n0.744229 0.668475 0.800861 N\n0.415528 0.431498 -0.069519 O\n0.584473 0.568502 0.069519 O\n-0.036631 0.505567 0.752087 O\n0.036631 0.494433 0.247913 O\n0.801306 0.928099 0.514923 O\n0.198694 0.071901 0.485078 O\n0.149305 0.608766 0.512089 F\n0.850695 0.391234 0.487911 F\n0.441477 0.292026 0.600964 F\n0.558524 0.707974 0.399036 F\n0.035420 0.732318 0.994255 F\n0.145469 0.976100 0.154278 F\n0.314642 -0.050004 0.877719 F\n0.685358 0.050004 0.122281 F\n0.854532 0.023900 0.845722 F\n0.561861 0.355204 0.340393 F\n0.964581 0.267682 0.005745 F\n0.438140 0.644796 0.659608 F\n",
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{
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"created_at": "2022-09-04T14:36:08.812299Z",
"updated_at": "2022-09-04T14:36:08.812333Z",
"structure_string": "Mg2 B4 H16\n1.0\n5.559273 -0.000000 0.000000\n0.000000 5.559273 -0.000000\n0.000000 0.000000 5.947636\nMg B H\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750149 0.250146 0.250030 B\n0.249851 0.749854 0.250030 B\n0.250146 0.249851 0.749971 B\n0.749854 0.750149 0.749971 B\n0.359489 0.827774 0.413868 H\n0.640511 0.172225 0.413868 H\n0.780531 0.964575 0.713700 H\n0.219468 0.035425 0.713700 H\n0.035425 0.780531 0.286301 H\n0.964575 0.219468 0.286301 H\n0.859677 0.672133 0.913665 H\n0.672133 0.140323 0.086336 H\n0.327866 0.859677 0.086336 H\n0.172225 0.359489 0.586132 H\n0.535473 0.719308 0.786365 H\n0.464526 0.280692 0.786365 H\n0.280692 0.535473 0.213636 H\n0.719308 0.464526 0.213636 H\n0.140323 0.327866 0.913665 H\n0.827774 0.640511 0.586132 H\n",
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"elements": [
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{
"id": "jvasp-112159",
"created_at": "2022-09-04T14:38:44.860252Z",
"updated_at": "2022-09-04T14:38:44.860283Z",
"structure_string": "Hf1 H8 C6 O4\n1.0\n3.798253 0.078633 -0.402720\n1.497914 4.375610 0.705679\n-1.079130 -0.065941 9.724550\nHf H C O\n1 8 6 4\ndirect\n0.303681 0.829036 0.311185 Hf\n0.829182 0.372165 0.920726 H\n0.486980 0.199484 0.903669 H\n0.288726 0.900883 0.858791 H\n0.955131 0.718140 0.833794 H\n0.520950 0.220780 0.670758 H\n0.013815 0.352066 0.625375 H\n0.006862 0.900487 0.601318 H\n0.508110 0.756135 0.654130 H\n0.534766 0.409934 0.928263 C\n0.243207 0.696731 0.824379 C\n0.255265 0.706019 0.668365 C\n0.260690 0.440047 0.454662 C\n0.260449 0.414949 0.611199 C\n0.542871 0.406310 0.083495 C\n0.331098 0.645092 0.118505 O\n0.322865 0.153932 0.416257 O\n0.895990 0.659006 0.362006 O\n0.751365 0.159809 0.172847 O\n",
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{
"id": "jvasp-45803",
"created_at": "2022-09-04T14:38:07.943106Z",
"updated_at": "2022-09-04T14:38:07.943136Z",
"structure_string": "Li8 Ti1 Mn3 O12\n1.0\n4.890272 -0.001057 -0.000212\n0.004822 4.902837 -0.000169\n0.000061 0.000487 8.362322\nLi Ti Mn O\n8 1 3 12\ndirect\n0.001066 0.499683 0.923456 Li\n0.000853 0.499720 0.231954 Li\n0.000745 0.999698 0.561372 Li\n0.000839 0.999714 0.253104 Li\n0.500950 0.499606 0.756598 Li\n0.500744 -0.000403 0.727333 Li\n0.500786 0.999709 0.416772 Li\n0.500920 0.499717 0.069962 Li\n0.000803 0.999696 0.900594 Ti\n0.500863 0.499712 0.403056 Mn\n0.500837 0.999718 0.085870 Mn\n0.000873 0.499706 0.579687 Mn\n0.825484 0.284325 0.417768 O\n0.142031 0.743635 0.740160 O\n0.176234 0.715099 0.417775 O\n0.180502 0.780098 0.071783 O\n0.326705 0.282867 0.567220 O\n0.332362 0.220987 0.921046 O\n0.349942 0.248012 0.245394 O\n0.651766 0.751426 0.245403 O\n0.669318 0.778419 0.921050 O\n0.675015 0.716538 0.567227 O\n0.821195 0.219326 0.071779 O\n0.859686 0.255764 0.740151 O\n",
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{
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"created_at": "2022-09-04T14:38:44.734565Z",
"updated_at": "2022-09-04T14:38:44.734588Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.845111 0.049093 0.049976\n-0.224527 14.283679 -0.244579\n-0.089562 0.037850 4.929855\nLi Mn Co O\n7 4 1 12\ndirect\n0.000029 0.168330 0.665056 Li\n0.500943 0.511245 0.499379 Li\n-0.001045 0.811281 0.307619 Li\n0.500017 0.169837 0.171496 Li\n0.001116 0.520282 0.025717 Li\n0.499094 0.819319 0.830507 Li\n0.500029 0.665838 0.165775 Li\n0.000476 0.000482 -0.003029 Mn\n0.000036 0.665612 0.665807 Mn\n0.499448 0.334354 0.838369 Mn\n0.500487 0.000419 0.496626 Mn\n0.999460 0.333439 0.336985 Co\n0.500002 0.077399 0.832338 O\n-0.001011 0.403967 0.671725 O\n0.499530 0.740836 0.509412 O\n-0.000008 0.077560 0.332034 O\n0.498963 0.403717 0.168773 O\n-0.000257 0.744658 0.970265 O\n0.499926 0.259363 0.506323 O\n0.000309 0.586932 0.361479 O\n0.500992 0.927570 0.162141 O\n-0.000065 0.258356 0.001942 O\n0.500539 0.590578 0.822083 O\n0.000980 0.928627 0.661171 O\n",
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{
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"created_at": "2022-09-04T14:38:08.182000Z",
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"structure_string": "Li2 Fe1 Ni1 O4\n1.0\n4.991119 -0.244653 0.000000\n1.964381 4.594816 0.000000\n-3.477750 -2.175081 2.854015\nLi Fe Ni O\n2 1 1 4\ndirect\n0.250000 0.750001 0.500001 Li\n0.500000 0.500001 -0.000000 Li\n0.750000 0.250001 0.500001 Fe\n0.000000 0.000000 0.000000 Ni\n0.519991 0.019992 0.500001 O\n0.235270 0.235271 -0.000000 O\n0.980009 0.480011 0.500001 O\n0.764729 0.764731 -0.000000 O\n",
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{
"id": "jvasp-102439",
"created_at": "2022-09-04T14:36:40.924240Z",
"updated_at": "2022-09-04T14:36:40.924271Z",
"structure_string": "Li1 H1 F2\n1.0\n2.575374 -0.007995 1.456994\n0.863951 2.426150 1.456994\n0.036670 0.025782 5.371707\nLi H F\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 -0.000000 0.500000 H\n0.812522 0.812525 0.758860 F\n0.187476 0.187476 0.241139 F\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"H",
"F"
],
"chemical_system": "F-H-Li",
"density": 2.283828319973985,
"density_atomic": 0.11973718306433331,
"volume": 33.40649827924254,
"volume_molar": 5.0294658734074105,
"formula_full": "Li1 H1 F2",
"formula_reduced": "LiHF2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.13477264125,
"spacegroup": 12
}
]
}