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{
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{
"id": "jvasp-48825",
"created_at": "2022-09-04T14:36:00.830248Z",
"updated_at": "2022-09-04T14:36:00.830275Z",
"structure_string": "Li6 Ni2 O4 F4\n1.0\n0.000000 4.933405 0.004296\n5.821709 0.000000 0.000000\n0.000000 -1.500879 -4.720289\nLi Ni O F\n6 2 4 4\ndirect\n0.250000 0.117486 0.500000 Li\n0.250000 0.634193 0.500000 Li\n0.250000 0.366627 -0.000000 Li\n0.750000 0.365807 0.499999 Li\n0.750000 0.882514 0.499999 Li\n0.750000 0.633373 -0.000001 Li\n0.250000 0.889540 -0.000000 Ni\n0.750000 0.110460 -0.000001 Ni\n0.013972 0.886636 0.229787 O\n0.486028 0.886636 0.770213 O\n0.513972 0.113364 0.229787 O\n0.986029 0.113364 0.770212 O\n-0.000946 0.618802 0.746783 F\n0.499054 0.381198 0.746782 F\n0.500947 0.618802 0.253217 F\n0.000946 0.381198 0.253217 F\n",
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{
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"structure_string": "Li5 V2 Fe3 O10\n1.0\n4.955512 -0.019132 0.061825\n-0.854495 4.989562 -0.014160\n-2.363742 -2.051499 6.827190\nLi V Fe O\n5 2 3 10\ndirect\n0.194393 0.493117 0.409213 Li\n0.375800 0.486599 0.784624 Li\n0.000000 -0.000000 0.500000 Li\n0.624200 0.513401 0.215375 Li\n0.805607 0.506883 0.590787 Li\n0.573946 0.995353 0.696558 V\n0.426055 0.004646 0.303441 V\n0.202478 0.999475 0.893558 Fe\n0.797523 0.000524 0.106441 Fe\n0.000000 0.500000 -0.000000 Fe\n0.404935 0.765705 0.044375 O\n0.811592 0.780805 0.857976 O\n0.595066 0.234294 0.955624 O\n0.414103 0.236062 0.549650 O\n0.008414 0.769380 0.244827 O\n0.208144 0.758227 0.656479 O\n0.791857 0.241772 0.343520 O\n0.991587 0.230619 0.755172 O\n0.585898 0.763938 0.450349 O\n0.188408 0.219194 0.142023 O\n",
"nsites": 20,
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"formula_full": "Li5 V2 Fe3 O10",
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"formula_anonymous": "A2B3C5D10",
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{
"id": "jvasp-113449",
"created_at": "2022-09-04T14:38:48.101033Z",
"updated_at": "2022-09-04T14:38:48.101062Z",
"structure_string": "B1 O2\n1.0\n2.313287 0.000000 0.000000\n0.000000 2.901049 0.000000\n0.000000 0.000000 3.786089\nB O\n1 2\ndirect\n0.466661 0.000000 0.000000 B\n-0.033330 0.000000 0.250616 O\n-0.033330 0.000000 0.749386 O\n",
"nsites": 3,
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"elements": [
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],
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"density": 2.7978014831750966,
"density_atomic": 0.11807171037500601,
"volume": 25.408287814852002,
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"formula_full": "B1 O2",
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"spacegroup": 47
},
{
"id": "jvasp-55028",
"created_at": "2022-09-04T14:37:55.611154Z",
"updated_at": "2022-09-04T14:37:55.611185Z",
"structure_string": "Be12 Pt1\n1.0\n3.872380 -0.000000 1.608783\n1.936191 5.123838 0.804392\n-0.029614 0.000000 5.536127\nBe Pt\n12 1\ndirect\n0.000000 0.652073 0.347927 Be\n-0.000000 0.500000 -0.000000 Be\n0.652073 0.347927 0.347927 Be\n0.500001 0.226112 0.773888 Be\n0.000001 0.347927 0.652073 Be\n0.500000 0.000000 0.500000 Be\n0.347927 0.652073 0.652073 Be\n0.273888 0.226112 0.226112 Be\n0.500000 0.773889 0.226111 Be\n0.000000 -0.000000 0.500000 Be\n0.726112 0.773889 0.773888 Be\n0.500000 0.500000 -0.000000 Be\n0.000000 0.000000 0.000000 Pt\n",
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"volume": 110.08888730458526,
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},
{
"id": "jvasp-112216",
"created_at": "2022-09-04T14:38:43.801135Z",
"updated_at": "2022-09-04T14:38:43.801163Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.895679 -0.029548 -0.468594\n-0.485041 4.629219 -0.501600\n-0.096905 -0.371969 17.442470\nCd H C O\n1 20 12 4\ndirect\n0.234795 0.276480 0.141151 Cd\n0.066053 0.731214 0.457523 H\n0.046023 0.124211 0.363051 H\n0.779170 0.640235 0.997571 H\n0.067975 0.958685 0.870678 H\n0.942168 0.526485 0.787963 H\n0.620185 0.403872 0.643096 H\n0.222360 0.464091 0.675578 H\n0.325065 0.258955 0.501067 H\n0.927772 0.331377 0.532016 H\n0.687082 0.134350 0.031778 H\n0.640833 0.185166 0.388153 H\n0.398207 0.346469 0.889868 H\n0.176820 0.058234 0.977571 H\n0.679603 0.008278 0.727542 H\n0.289199 0.075985 0.762751 H\n0.382364 0.883842 0.591407 H\n-0.017349 0.948560 0.621945 H\n0.835091 0.634886 0.295167 H\n0.245992 0.694042 0.370279 H\n0.670500 0.823588 0.481881 H\n0.031993 0.909925 0.928664 C\n0.817353 0.681150 0.938624 C\n0.624463 0.470474 0.875137 C\n0.709212 0.410087 0.802997 C\n0.513913 0.181313 0.740853 C\n0.394546 0.295458 0.664233 C\n0.815063 0.015616 0.381845 C\n0.096799 0.158432 0.523024 C\n0.907043 0.913462 0.461286 C\n0.646209 0.773924 0.315946 C\n0.494048 0.903049 0.244108 C\n0.210251 0.054255 0.600871 C\n0.394584 0.577688 0.341877 O\n0.251753 0.758178 0.194031 O\n0.614829 0.159009 0.237800 O\n0.714682 0.270226 0.080013 O\n",
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],
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"density": 1.8058354809960422,
"density_atomic": 0.11810384278573133,
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"formula_full": "Cd1 H20 C12 O4",
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"spacegroup": 1
},
{
"id": "jvasp-118406",
"created_at": "2022-09-04T14:38:49.716510Z",
"updated_at": "2022-09-04T14:38:49.716520Z",
"structure_string": "H2 F1\n1.0\n4.346595 1.161851 0.571589\n0.955999 -2.940304 -0.327463\n-1.789197 -1.866218 -2.260552\nH F\n2 1\ndirect\n0.690867 0.027168 0.875547 H\n0.684153 0.041692 0.578622 H\n0.687672 0.034293 0.227325 F\n",
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},
{
"id": "jvasp-103920",
"created_at": "2022-09-04T14:36:42.272869Z",
"updated_at": "2022-09-04T14:36:42.272902Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.087389 0.105366 0.267174\n1.717864 4.080267 0.230123\n0.312191 -0.297183 11.300476\nZn H C O\n1 10 7 4\ndirect\n0.954397 0.035467 0.197310 Zn\n0.248531 0.801334 0.583089 H\n0.188051 0.782163 0.812992 H\n0.882310 0.598125 0.811206 H\n0.349884 0.123143 0.689771 H\n0.657198 0.304009 0.693826 H\n0.625455 0.265345 0.911711 H\n0.316418 0.088179 0.914183 H\n0.741343 0.277437 0.479377 H\n0.404585 0.146977 0.456513 H\n0.943863 0.618682 0.575316 H\n0.379757 0.563019 0.354094 C\n0.452363 0.370548 0.469223 C\n0.230849 0.560579 0.579991 C\n0.367551 0.364337 0.692865 C\n0.171364 0.541524 0.808853 C\n0.334127 0.328607 0.915614 C\n0.187331 0.471550 0.038670 C\n0.019145 0.786148 0.049540 O\n0.606826 0.477828 0.264053 O\n0.081196 0.819488 0.351970 O\n0.256180 0.268489 0.125207 O\n",
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],
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"formula_full": "Zn1 H10 C7 O4",
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{
"id": "jvasp-116155",
"created_at": "2022-09-04T14:38:49.463104Z",
"updated_at": "2022-09-04T14:38:49.463131Z",
"structure_string": "Mg1 H1 N1\n1.0\n-1.562118 1.562118 2.601193\n1.562118 -1.562118 2.601193\n1.562118 1.562118 -2.601193\nMg H N\n1 1 1\ndirect\n0.953405 0.953405 0.000000 Mg\n0.349738 0.349738 0.000000 H\n0.546853 0.546853 0.000000 N\n",
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"elements": [
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},
{
"id": "jvasp-13027",
"created_at": "2022-09-04T14:37:07.790692Z",
"updated_at": "2022-09-04T14:37:07.790722Z",
"structure_string": "Li4 Be4 N4\n1.0\n0.000000 4.516944 0.034140\n4.733558 0.000000 0.000000\n0.000000 -3.329326 -4.773435\nLi Be N\n4 4 4\ndirect\n0.675808 0.457012 0.911861 Li\n0.324189 0.957012 0.588137 Li\n0.324190 0.542989 0.088138 Li\n0.675808 0.042988 0.411862 Li\n0.916551 0.606344 0.606579 Be\n0.083446 0.106344 0.893420 Be\n0.083446 0.393656 0.393420 Be\n0.916552 0.893657 0.106579 Be\n0.846760 0.802774 0.800697 N\n0.153236 0.302774 0.699302 N\n0.153237 0.197226 0.199302 N\n0.846761 0.697227 0.300697 N\n",
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{
"id": "jvasp-103942",
"created_at": "2022-09-04T14:36:52.633671Z",
"updated_at": "2022-09-04T14:36:52.633690Z",
"structure_string": "Mg2 H12 C10 O8\n1.0\n5.223604 -0.027812 -0.473199\n-0.852255 6.163752 -0.015809\n0.142907 0.131275 8.399145\nMg H C O\n2 12 10 8\ndirect\n0.215720 0.250278 0.744693 Mg\n0.808943 0.802595 0.770821 Mg\n0.957303 0.745790 0.197960 H\n0.461739 0.239748 0.237600 H\n0.175739 -0.028560 0.272810 H\n0.685094 0.469502 0.297398 H\n0.994649 0.216011 0.413226 H\n0.447449 0.722756 0.422124 H\n0.762845 0.995112 0.362175 H\n0.317082 0.593275 0.078680 H\n0.797413 0.105909 0.077366 H\n0.541145 0.808190 0.154967 H\n0.015845 0.340039 0.129844 H\n0.246942 0.497065 0.345916 H\n0.668366 0.298313 0.261810 C\n0.338076 0.766959 0.108953 C\n0.809534 0.277952 0.110089 C\n0.159483 0.799698 0.239942 C\n0.244104 0.665716 0.383399 C\n0.103084 0.647474 0.535344 C\n0.317064 0.875332 0.947936 C\n0.695145 0.392556 0.967876 C\n0.675451 0.165923 0.557160 C\n0.784869 0.167847 0.395624 C\n0.834323 0.136635 0.678340 O\n0.438767 0.175830 0.568616 O\n0.897722 0.733442 0.547693 O\n0.844967 0.530744 0.893773 O\n0.501535 0.873568 0.861469 O\n0.454324 0.344111 0.931925 O\n0.117148 0.963852 0.897725 O\n0.204005 0.543270 0.648279 O\n",
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},
{
"id": "jvasp-48259",
"created_at": "2022-09-04T14:35:52.277713Z",
"updated_at": "2022-09-04T14:35:52.277733Z",
"structure_string": "Li7 Fe1 O6\n1.0\n5.459807 -0.013702 -0.009837\n-2.717887 4.734519 0.006697\n-2.725967 -1.570567 4.590598\nLi Fe O\n7 1 6\ndirect\n0.267996 0.502614 0.322652 Li\n0.162012 0.279438 0.675592 Li\n0.398598 0.882386 0.675817 Li\n0.692889 0.346495 0.036949 Li\n0.559715 0.056935 0.322560 Li\n0.822431 0.765253 0.322712 Li\n0.795624 0.515904 0.675667 Li\n0.999308 0.999550 0.996516 Fe\n0.563549 0.636490 0.762875 O\n0.886526 0.115051 0.235821 O\n0.123185 0.771352 0.235955 O\n0.838413 0.201614 0.762790 O\n0.128671 0.926772 0.762908 O\n0.466887 0.351670 0.235901 O\n",
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"formula_full": "Li7 Fe1 O6",
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{
"id": "jvasp-112255",
"created_at": "2022-09-04T14:38:42.473249Z",
"updated_at": "2022-09-04T14:38:42.473266Z",
"structure_string": "H24 C24 O4\n1.0\n6.911908 0.000000 -0.489148\n0.000000 9.920359 0.000000\n-0.080727 0.000000 6.417969\nH C O\n24 24 4\ndirect\n0.482602 0.303152 0.971585 H\n0.252795 0.875674 0.348408 H\n0.747205 0.124326 0.651592 H\n0.747205 0.375674 0.151592 H\n0.252795 0.624326 0.848408 H\n0.181940 0.739464 0.510562 H\n0.818060 0.260536 0.489438 H\n0.181940 0.760536 0.010562 H\n0.008120 0.866092 0.418259 H\n0.991880 0.133908 0.581741 H\n0.991880 0.366092 0.081741 H\n0.008120 0.633908 0.918259 H\n0.818060 0.239464 0.989438 H\n0.891285 0.931640 0.060082 H\n0.891285 0.568360 0.560082 H\n0.108715 0.431640 0.439917 H\n0.161748 0.191759 0.276171 H\n0.838252 0.808241 0.723829 H\n0.838252 0.691759 0.223829 H\n0.161747 0.308241 0.776171 H\n0.482602 0.196848 0.471585 H\n0.517398 0.803152 0.528415 H\n0.517398 0.696848 0.028415 H\n0.108715 0.068360 0.939917 H\n0.593833 0.000163 0.055883 C\n0.406167 -0.000163 0.944117 C\n0.381911 0.573331 0.251448 C\n0.618088 0.426670 0.748552 C\n0.618089 0.073330 0.248552 C\n0.159586 0.846570 0.471267 C\n0.159586 0.653430 0.971267 C\n0.840414 0.346570 0.028733 C\n0.840414 0.153430 0.528733 C\n0.593833 0.499837 0.555883 C\n0.381911 0.926670 0.751448 C\n0.406167 0.500163 0.444117 C\n0.535245 0.641613 0.174930 C\n0.749377 0.930133 0.974189 C\n0.749377 0.569867 0.474189 C\n0.250623 0.430133 0.525811 C\n0.280897 0.138630 0.212217 C\n0.719103 0.861370 0.787783 C\n0.719103 0.638630 0.287783 C\n0.280896 0.361370 0.712217 C\n0.464755 0.141613 0.325070 C\n0.535245 0.858387 0.674930 C\n0.464754 0.358387 0.825070 C\n0.250623 0.069867 0.025811 C\n0.801906 0.070817 0.345289 O\n0.198094 0.570818 0.154711 O\n0.801906 0.429183 0.845289 O\n0.198094 0.929183 0.654711 O\n",
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}
]
}