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{
"id": "jvasp-111969",
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"structure_string": "Li8 Ni6 O4 F12\n1.0\n5.021341 -0.008359 0.881867\n-1.561266 11.195563 -0.814004\n-0.000324 -0.008179 5.090821\nLi Ni O F\n8 6 4 12\ndirect\n0.016780 -0.001253 0.011968 Li\n0.516779 0.498747 0.011968 Li\n0.108230 0.126240 0.488011 Li\n0.608229 0.626240 0.488010 Li\n0.259238 0.247238 0.989078 Li\n0.759236 0.747237 0.989077 Li\n0.365747 0.377757 0.510929 Li\n0.865746 0.877757 0.510929 Li\n0.062505 0.562509 0.750001 Ni\n0.180509 0.682382 0.249194 Ni\n0.944487 0.442620 0.250811 Ni\n0.562506 0.062509 0.750002 Ni\n0.680513 0.182383 0.249195 Ni\n0.444485 0.942619 0.250811 Ni\n0.259927 0.534497 0.388908 O\n0.759931 0.034497 0.388911 O\n0.365067 0.090505 0.111096 O\n0.865069 0.590505 0.111096 O\n0.040223 0.279380 0.350553 F\n0.918565 0.150004 0.880410 F\n0.418563 0.650004 0.880409 F\n0.706446 0.474997 0.619595 F\n0.206445 0.974997 0.619597 F\n0.438295 0.217862 0.617586 F\n0.938293 0.717861 0.617585 F\n0.186705 0.407144 0.882416 F\n0.686704 0.907144 0.882417 F\n0.584776 0.345617 0.149450 F\n0.084776 0.845617 0.149451 F\n0.540221 0.779380 0.350553 F\n",
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"structure_string": "B12 H12 O24\n1.0\n7.969147 -0.000001 -0.000001\n-0.000001 9.650271 -0.000001\n-0.000001 -0.000001 5.953322\nB H O\n12 12 24\ndirect\n0.502932 0.669536 0.250000 B\n0.741224 0.707650 0.750000 B\n0.758778 0.207650 0.750000 B\n0.258777 0.292350 0.250000 B\n0.000595 0.582047 0.750000 B\n0.499406 0.082047 0.750000 B\n0.241224 0.792350 0.250000 B\n0.500595 0.917953 0.250000 B\n0.002932 0.830465 0.750000 B\n0.497068 0.330464 0.750000 B\n-0.002932 0.169536 0.250000 B\n-0.000594 0.417953 0.250000 B\n0.205297 0.458673 0.750000 H\n0.986283 0.297185 0.750000 H\n0.486283 0.202815 0.250000 H\n0.013718 0.702815 0.250000 H\n0.294704 0.958673 0.750000 H\n0.513718 0.797185 0.750000 H\n0.705297 0.041327 0.250000 H\n0.028177 0.040534 0.750000 H\n0.471824 0.540533 0.750000 H\n0.971824 0.959467 0.250000 H\n0.528177 0.459467 0.250000 H\n0.794704 0.541327 0.250000 H\n0.170044 0.169560 0.250000 O\n0.670044 0.330440 0.750000 O\n0.829955 0.830440 0.750000 O\n0.327758 0.915387 0.250000 O\n0.672243 0.084613 0.750000 O\n0.329956 0.669560 0.250000 O\n0.827758 0.584613 0.750000 O\n0.069381 0.796078 0.250000 O\n0.430619 0.296078 0.250000 O\n0.172242 0.415387 0.250000 O\n0.078666 0.456218 0.750000 O\n0.578666 0.043782 0.250000 O\n0.921335 0.543783 0.250000 O\n0.090635 0.705725 0.750000 O\n0.409367 0.205725 0.750000 O\n0.909366 0.294275 0.250000 O\n0.590635 0.794275 0.250000 O\n0.091870 0.951415 0.750000 O\n0.408131 0.451415 0.750000 O\n0.908131 0.048585 0.250000 O\n0.591870 0.548585 0.250000 O\n0.930620 0.203922 0.750000 O\n0.421335 0.956217 0.750000 O\n0.569381 0.703922 0.750000 O\n",
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{
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"structure_string": "Sn1 H4 N2 F2\n1.0\n5.175388 1.649511 -1.474281\n-5.175388 1.649511 1.474281\n-0.027183 0.000000 5.035699\nSn H N F\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.389044 0.610955 0.561991 H\n0.610956 0.389044 0.438009 H\n0.294823 0.705176 0.776497 H\n0.705176 0.294823 0.223503 H\n0.389850 0.610149 0.767083 N\n0.610149 0.389850 0.232917 N\n0.121249 0.878750 0.749567 F\n0.878751 0.121249 0.250434 F\n",
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{
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"structure_string": "Ga4 O6\n1.0\n2.816710 0.000000 0.000000\n-1.408355 4.684125 0.000000\n0.000000 0.000000 7.230610\nGa O\n4 6\ndirect\n0.751821 0.503641 0.250000 Ga\n0.248181 0.496360 0.750000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.637655 0.275309 0.925331 O\n0.362347 0.724692 0.074669 O\n0.362347 0.724692 0.425331 O\n0.637655 0.275309 0.574669 O\n0.894301 0.788600 0.750000 O\n0.105701 0.211401 0.250000 O\n",
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},
{
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"updated_at": "2022-09-04T14:38:49.711785Z",
"structure_string": "U4 Mn4 B16\n1.0\n3.462695 -0.000000 0.000000\n0.000000 5.840725 0.000000\n0.000000 -0.000000 11.320843\nU Mn B\n4 4 16\ndirect\n-0.000000 0.626542 0.349509 U\n-0.000000 0.373459 0.650491 U\n-0.000000 0.126541 0.150491 U\n-0.000000 0.873459 0.849509 U\n-0.000000 0.635602 0.091283 Mn\n-0.000000 0.364398 0.908717 Mn\n-0.000000 0.135602 0.408717 Mn\n-0.000000 0.864399 0.591283 Mn\n0.500001 0.026112 0.691129 B\n0.500001 0.973889 0.308870 B\n0.500001 0.613108 0.954192 B\n0.500001 0.386893 0.045808 B\n0.500001 0.113108 0.545808 B\n0.500001 0.886893 0.454192 B\n0.500001 0.636010 0.533186 B\n0.500001 0.716041 0.686751 B\n0.500001 0.136010 0.966813 B\n0.500001 0.863991 0.033186 B\n0.500001 0.473889 0.191129 B\n0.500001 0.283959 0.313248 B\n0.500001 0.216041 0.813248 B\n0.500001 0.783960 0.186751 B\n0.500001 0.363991 0.466814 B\n0.500001 0.526112 0.808870 B\n",
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{
"id": "jvasp-59263",
"created_at": "2022-09-04T14:38:09.522359Z",
"updated_at": "2022-09-04T14:38:09.522379Z",
"structure_string": "Li10 Ga2 O8\n1.0\n6.381627 -0.000000 0.000000\n-0.000000 6.381627 0.000000\n0.000000 0.000000 4.685440\nLi Ga O\n10 2 8\ndirect\n0.000000 0.500000 0.976369 Li\n0.763995 0.763995 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.523631 Li\n0.236005 0.236005 0.500000 Li\n0.000000 0.500000 0.476369 Li\n0.736006 0.263995 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.023631 Li\n0.263995 0.736006 0.000000 Li\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.994304 0.241124 0.234191 O\n0.758877 0.005697 0.765809 O\n0.741124 0.505697 0.734191 O\n0.241124 0.994304 0.765809 O\n0.258876 0.494303 0.734191 O\n0.494303 0.258876 0.265809 O\n0.505697 0.741124 0.265809 O\n0.005697 0.758877 0.234191 O\n",
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{
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"structure_string": "Li4 Mn3 V2 Ni3 O16\n1.0\n5.723643 -0.000170 0.000611\n-2.861567 5.009440 0.025663\n-0.000935 -0.175359 9.316673\nLi Mn V Ni O\n4 3 2 3 16\ndirect\n0.335942 0.671901 0.100419 Li\n0.002021 0.004084 0.008792 Li\n0.997678 0.995382 0.501802 Li\n0.667933 0.335885 0.601489 Li\n0.165788 0.824841 0.783628 Mn\n0.659027 0.824838 0.783624 Mn\n0.824642 0.649298 0.280632 Mn\n0.329570 0.659166 0.500520 V\n0.654949 0.309934 0.010232 V\n0.829833 0.170059 0.287388 Ni\n0.169589 0.339202 0.785874 Ni\n0.340208 0.170060 0.287391 Ni\n0.835931 0.671897 0.898820 O\n0.340535 0.165660 0.907260 O\n0.670721 0.341470 0.393399 O\n0.965240 0.494972 0.154448 O\n0.529720 0.494981 0.154452 O\n0.170755 0.341529 0.417810 O\n0.491203 0.533148 0.659404 O\n0.482348 0.964713 0.665379 O\n0.654368 0.815962 0.407343 O\n0.994889 0.989785 0.197751 O\n0.995022 0.990055 0.691257 O\n0.340320 0.680675 0.891757 O\n0.522860 0.045735 0.147275 O\n0.161573 0.815958 0.407342 O\n0.041926 0.533147 0.659406 O\n0.825099 0.165658 0.907257 O\n",
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"structure_string": "H10 C16 S1 O1\n1.0\n3.821622 0.151740 0.033362\n-1.464159 5.547115 -1.135871\n0.294565 -0.047444 12.487351\nH C S O\n10 16 1 1\ndirect\n0.354874 0.797624 0.024434 H\n0.966669 0.421078 0.524036 H\n0.583631 0.720391 0.887883 H\n0.495962 0.548457 0.423723 H\n0.756315 0.148382 0.108694 H\n0.211097 0.022164 0.199465 H\n0.603524 0.374993 0.285034 H\n0.824716 0.611405 0.692736 H\n0.100981 0.204365 0.345555 H\n0.364070 0.763759 0.600856 H\n0.652764 0.111717 0.578220 C\n0.862066 0.228963 0.502621 C\n0.106433 0.830147 0.181775 C\n0.529096 0.539107 0.840778 C\n0.938109 0.104231 0.400537 C\n0.191549 0.702298 0.080611 C\n0.660832 0.478351 0.733029 C\n0.896673 0.720761 0.259416 C\n0.527008 0.863437 0.545345 C\n0.567030 0.239021 0.685037 C\n0.812079 0.855663 0.367227 C\n0.068798 0.454828 0.055924 C\n0.769192 0.471515 0.229509 C\n0.602850 0.740004 0.443320 C\n0.852621 0.341218 0.130266 C\n0.328345 0.340911 0.873798 C\n0.307945 0.082090 0.775042 S\n0.141055 0.295244 0.964263 O\n",
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"structure_string": "Li1 Si1 B1 O4\n1.0\n3.871875 0.000000 -2.101093\n-1.140169 3.700193 -2.101093\n0.013186 0.017860 4.642372\nLi Si B O\n1 1 1 4\ndirect\n0.500000 0.500000 0.000001 Li\n0.000000 0.000000 0.000000 Si\n0.250000 0.749999 0.500000 B\n0.144930 0.713901 0.743513 O\n0.598585 0.029611 0.743514 O\n0.970390 0.855069 0.256488 O\n0.286099 0.401416 0.256487 O\n",
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{
"id": "jvasp-48428",
"created_at": "2022-09-04T14:36:16.740401Z",
"updated_at": "2022-09-04T14:36:16.740427Z",
"structure_string": "Co6 O7 F5\n1.0\n4.410704 -0.124935 0.001854\n-0.124935 4.410704 -0.001854\n0.004022 -0.004022 8.837198\nCo O F\n6 7 5\ndirect\n0.990889 0.002808 0.008338 Co\n0.023197 0.023197 0.333333 Co\n0.002808 0.990889 0.658328 Co\n0.521762 0.465725 0.160011 Co\n0.497967 0.497968 0.833333 Co\n0.465725 0.521762 0.506655 Co\n0.815245 0.186004 0.169115 O\n0.706896 0.680705 -0.001404 O\n0.680705 0.706896 0.668071 O\n0.312950 0.285012 -0.000243 O\n0.313331 0.313331 0.333333 O\n0.186004 0.815246 0.497552 O\n0.285011 0.312950 0.666910 O\n0.793968 0.200834 0.827990 F\n0.223304 0.775476 0.168011 F\n0.200833 0.793968 0.838677 F\n0.703912 0.703912 0.333333 F\n0.775475 0.223304 0.498655 F\n",
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{
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"created_at": "2022-09-04T14:38:44.634160Z",
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"structure_string": "Mn6 O11 F1\n1.0\n4.458077 0.000898 0.000000\n-0.061915 4.457647 0.000000\n-0.000000 -0.000000 8.644522\nMn O F\n6 11 1\ndirect\n0.991323 0.008678 0.822964 Mn\n0.001442 0.998557 0.500000 Mn\n0.991323 0.008678 0.177036 Mn\n0.520244 0.479756 -0.000000 Mn\n0.496232 0.503768 0.665179 Mn\n0.496232 0.503768 0.334821 Mn\n0.194215 0.805785 0.664406 O\n0.696501 0.695500 0.166461 O\n0.695096 0.697520 0.500000 O\n0.696501 0.695500 0.833539 O\n0.304501 0.303499 0.166461 O\n0.810316 0.189685 -0.000000 O\n0.304501 0.303499 0.833539 O\n0.194215 0.805785 0.335593 O\n0.802279 0.197722 0.335849 O\n0.802279 0.197722 0.664151 O\n0.302481 0.304904 0.500000 O\n0.200317 0.799683 -0.000000 F\n",
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"created_at": "2022-09-04T14:38:13.661966Z",
"updated_at": "2022-09-04T14:38:13.661975Z",
"structure_string": "Y1 H3 C3 O6\n1.0\n5.559706 -0.001939 -2.657770\n-4.215818 3.624529 -2.657770\n-0.000719 -0.001939 6.162311\nY H C O\n1 3 3 6\ndirect\n0.004774 0.004774 0.004774 Y\n0.362804 0.362804 0.846795 H\n0.362804 0.846796 0.362804 H\n0.846796 0.362804 0.362804 H\n0.149623 0.611170 0.611170 C\n0.611170 0.149623 0.611170 C\n0.611170 0.611170 0.149623 C\n0.342414 0.594687 0.594687 O\n0.890431 0.283914 0.890430 O\n0.890431 0.890430 0.283914 O\n0.283914 0.890430 0.890430 O\n0.594687 0.342414 0.594687 O\n0.594687 0.594687 0.342414 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Y",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Y",
"density": 2.99740722201945,
"density_atomic": 0.1047787212940862,
"volume": 124.07099303600425,
"volume_molar": 5.747484494583056,
"formula_full": "Y1 H3 C3 O6",
"formula_reduced": "YH3(CO2)3",
"formula_anonymous": "AB3C3D6",
"energy_above_hull": 3.964215111538461,
"spacegroup": 160
}
]
}