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{
"id": "jvasp-52878",
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"structure_string": "Ca2 Zn2 Si2 H4 O10\n1.0\n2.504434 7.979290 -0.592295\n-2.504434 7.979290 0.592295\n-0.002108 0.000000 5.454666\nCa Zn Si H O\n2 2 2 4 10\ndirect\n0.783907 0.072633 0.145122 Ca\n0.927366 0.216093 0.645123 Ca\n0.755936 0.743556 0.504837 Zn\n0.256445 0.244064 0.004836 Zn\n0.654287 0.620801 0.024226 Si\n0.379199 0.345713 0.524227 Si\n0.339936 0.686571 0.398705 H\n0.313429 0.660064 0.898706 H\n0.233813 0.934189 0.222720 H\n0.065811 0.766187 0.722720 H\n0.563091 0.347821 0.448299 O\n0.188568 0.896684 0.360282 O\n0.103316 0.811432 0.860282 O\n0.043961 0.669701 0.458182 O\n0.330299 0.956039 0.958182 O\n0.849519 0.565975 0.853505 O\n0.434025 0.150481 0.353505 O\n0.793255 0.523145 0.324126 O\n0.476855 0.206745 0.824126 O\n0.652179 0.436909 0.948300 O\n",
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{
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"structure_string": "Ti1 H12 C2 N6 F6\n1.0\n5.896240 3.710793 -2.619366\n-5.896240 3.710793 2.619366\n-0.074416 0.000000 5.977517\nTi H C N F\n1 12 2 6 6\ndirect\n0.067422 0.932577 0.585264 Ti\n0.053266 0.629571 0.313597 H\n0.370428 0.946734 0.313597 H\n0.055694 0.391861 0.327154 H\n0.608138 0.944305 0.327154 H\n0.371347 0.392505 0.324363 H\n0.607494 0.628653 0.324363 H\n0.763474 0.472665 0.846281 H\n0.527334 0.236525 0.846281 H\n0.079117 0.473331 0.843414 H\n0.526668 0.920882 0.843414 H\n0.081504 0.235641 0.856804 H\n0.764358 0.918495 0.856804 H\n0.342279 0.657720 0.310828 C\n0.792528 0.207471 0.859732 C\n0.133688 0.553790 0.307713 N\n0.446209 0.866311 0.307713 N\n0.446263 0.553736 0.311497 N\n0.688573 0.311426 0.859213 N\n0.001105 0.311410 0.862774 N\n0.688589 0.998894 0.862774 N\n0.227982 0.772017 0.760941 F\n0.906859 0.093140 0.409588 F\n0.261616 0.100036 0.375068 F\n0.899963 0.738383 0.375068 F\n0.234863 0.126774 0.795453 F\n0.873225 0.765136 0.795453 F\n",
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{
"id": "jvasp-43935",
"created_at": "2022-09-04T14:37:09.178368Z",
"updated_at": "2022-09-04T14:37:09.178395Z",
"structure_string": "Li4 Mn3 V3 Sn2 O16\n1.0\n5.838458 -0.043435 0.029391\n-2.881680 5.150079 0.087854\n-0.049440 -0.094436 9.725242\nLi Mn V Sn O\n4 3 3 2 16\ndirect\n0.667146 0.334277 0.894449 Li\n0.000579 0.001281 0.994528 Li\n-0.002691 -0.005409 0.492682 Li\n0.331967 0.663972 0.398563 Li\n0.835117 0.670307 0.215305 Mn\n0.168880 0.829129 0.714855 Mn\n0.660296 0.829137 0.714862 Mn\n0.821484 0.171592 0.214415 V\n0.167754 0.335457 0.716748 V\n0.350035 0.171590 0.214417 V\n0.666531 0.333047 0.493356 Sn\n0.333539 0.667135 0.991604 Sn\n0.158915 0.317914 0.099290 O\n0.164371 0.845140 0.100329 O\n0.333925 0.667797 0.610532 O\n0.487136 0.519483 0.833384 O\n0.032353 0.519471 0.833375 O\n0.839901 0.679754 0.601596 O\n0.967049 0.480818 0.335395 O\n0.513448 0.026958 0.342356 O\n0.838105 0.151918 0.602455 O\n0.996482 0.992915 0.809136 O\n0.003202 0.006488 0.307108 O\n0.672111 0.344313 0.103327 O\n0.483825 0.967639 0.835573 O\n0.313847 0.151911 0.602455 O\n0.513717 0.480816 0.335402 O\n0.680680 0.845154 0.100340 O\n",
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"formula_full": "Li4 Mn3 V3 Sn2 O16",
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{
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"created_at": "2022-09-04T14:37:10.149831Z",
"updated_at": "2022-09-04T14:37:10.149842Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.410149 0.000000 0.000000\n-1.705075 2.953234 -0.000003\n0.000000 -0.000036 38.552667\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333358 0.666716 0.330661 Te\n0.333353 0.666705 0.705945 Te\n0.333355 0.666708 0.232848 Te\n0.333352 0.666703 0.608958 Te\n0.333323 0.666642 0.093970 Mo\n0.666683 0.333364 0.657524 Mo\n0.333318 0.666634 0.469634 W\n0.666686 0.333370 0.281773 W\n0.666646 0.333290 0.426769 Se\n0.666648 0.333292 0.512598 Se\n0.666640 0.333279 0.055156 S\n0.666642 0.333281 0.132914 S\n",
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{
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"structure_string": "H2 C4 S2 N2 O4\n1.0\n4.549051 -0.018487 1.033105\n0.695555 5.803559 1.654811\n-0.064320 -0.207336 6.256704\nH C S N O\n2 4 2 2 4\ndirect\n0.658278 0.621099 0.138002 H\n0.658238 0.121047 0.638049 H\n0.114490 0.711133 0.261079 C\n0.114464 0.211073 0.761105 C\n0.809950 0.348851 0.787036 C\n0.809977 0.848917 0.286984 C\n0.181655 0.444270 0.247672 S\n0.181645 0.944232 0.747607 S\n0.607415 0.740730 0.238323 N\n0.607380 0.240661 0.738388 N\n0.756335 0.529540 0.852712 O\n0.756358 0.029609 0.352657 O\n0.318589 0.850708 0.255875 O\n0.318552 0.350631 0.755961 O\n",
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{
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"created_at": "2022-09-04T14:35:55.955755Z",
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"structure_string": "Li4 Fe3 Ni2 Sn3 O16\n1.0\n5.969548 0.009510 -0.053372\n2.983538 5.170483 -0.053248\n0.076313 0.043646 9.493698\nLi Fe Ni Sn O\n4 3 2 3 16\ndirect\n0.679044 0.679078 0.886253 Li\n0.967903 0.967902 0.990727 Li\n0.980243 0.980244 0.502718 Li\n0.341736 0.341766 0.397935 Li\n0.830515 0.830536 0.215629 Fe\n0.177571 0.660502 0.713497 Fe\n0.660478 0.177595 0.713495 Fe\n0.667786 0.667809 0.494271 Ni\n0.335504 0.335527 0.984972 Ni\n0.170432 0.170463 0.713524 Sn\n0.337851 0.833903 0.213171 Sn\n0.833879 0.337870 0.213168 Sn\n0.155212 0.155234 0.084191 O\n0.145180 0.672054 0.104547 O\n0.344932 0.344956 0.604560 O\n0.501898 0.048377 0.838308 O\n0.048350 0.501925 0.838308 O\n0.837250 0.837268 0.616924 O\n0.968565 0.535309 0.339087 O\n0.520675 0.520695 0.348627 O\n0.824294 0.316775 0.599192 O\n0.991398 0.991423 0.809090 O\n0.989722 0.989744 0.319124 O\n0.677434 0.677457 0.096636 O\n0.487766 0.487792 0.827062 O\n0.316754 0.824318 0.599196 O\n0.535285 0.968592 0.339086 O\n0.672041 0.145193 0.104542 O\n",
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{
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"created_at": "2022-09-04T14:37:16.290283Z",
"updated_at": "2022-09-04T14:37:16.290303Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.361890 0.000000 0.000000\n-1.680945 2.911271 -0.000006\n-0.000003 -0.000176 39.181856\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333403 0.666803 0.330115 Te\n0.333349 0.666696 0.233152 Te\n0.333266 0.666529 0.093195 Mo\n0.666702 0.333405 0.281612 Mo\n0.333367 0.666730 0.470583 W\n0.666662 0.333323 0.657473 W\n0.666583 0.333164 0.051240 Se\n0.666633 0.333263 0.427873 Se\n0.666633 0.333265 0.135607 Se\n0.666710 0.333418 0.513218 Se\n0.333381 0.666760 0.696064 S\n0.333319 0.666635 0.618614 S\n",
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{
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"created_at": "2022-09-04T14:37:16.770246Z",
"updated_at": "2022-09-04T14:37:16.770269Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.353902 0.000000 0.000000\n-1.676951 2.904567 -0.000047\n0.000000 -0.000537 29.198883\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.333392 0.666784 0.414860 Te\n0.333371 0.666742 0.284076 Te\n0.333273 0.666546 0.111236 Mo\n0.333325 0.666650 0.580237 W\n0.666713 0.333427 0.349444 W\n0.666589 0.333177 0.054296 Se\n0.666624 0.333248 0.168276 Se\n0.666654 0.333308 0.528064 S\n0.666661 0.333320 0.632351 S\n",
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"structure_string": "Li4 Cr2 Ni2 P4 O16\n1.0\n0.000000 4.708693 -0.033133\n6.037738 0.000000 0.000000\n0.000000 -0.076285 -10.041202\nLi Cr Ni P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.525060 0.250000 0.220909 Cr\n0.474940 0.750000 0.779091 Cr\n0.043164 0.750000 0.278779 Ni\n0.956837 0.250000 0.721221 Ni\n0.421188 0.250000 0.907756 P\n0.914288 0.750000 0.594784 P\n0.085712 0.250000 0.405216 P\n0.578813 0.750000 0.092243 P\n0.287381 0.041696 0.839621 O\n0.287381 0.458304 0.839621 O\n0.770207 0.548187 0.666585 O\n0.770207 0.951814 0.666585 O\n0.241509 0.750000 0.603969 O\n0.196229 0.250000 0.550030 O\n0.803772 0.750000 0.449970 O\n0.253163 0.750000 0.092869 O\n0.229793 0.048187 0.333415 O\n0.229793 0.451814 0.333415 O\n0.712619 0.541696 0.160379 O\n0.712619 0.958304 0.160379 O\n0.746837 0.250000 0.907130 O\n0.295458 0.250000 0.052816 O\n0.758491 0.250000 0.396031 O\n0.704543 0.750000 0.947184 O\n",
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"created_at": "2022-09-04T14:37:29.028216Z",
"updated_at": "2022-09-04T14:37:29.028242Z",
"structure_string": "Li2 V2 H4 O2 F10\n1.0\n5.581600 0.120319 -0.016920\n-2.007528 5.209470 0.016919\n-0.608753 0.408221 7.650482\nLi V H O F\n2 2 4 2 10\ndirect\n0.260119 0.711756 0.494524 Li\n0.711756 0.260119 0.005476 Li\n0.237769 0.237769 0.250000 V\n0.764922 0.764922 0.750000 V\n0.122355 0.205412 0.839773 H\n0.205412 0.122355 0.660227 H\n0.799454 0.874245 0.343535 H\n0.874245 0.799454 0.156465 H\n0.923844 0.923845 0.250000 O\n0.077894 0.077894 0.750000 O\n0.844252 0.641566 0.976621 F\n0.077133 0.417667 0.365352 F\n0.088987 0.315010 0.036038 F\n0.630771 0.978217 0.846129 F\n0.481341 0.481341 0.750000 F\n0.315011 0.088987 0.463962 F\n0.641566 0.844251 0.523379 F\n0.516808 0.516808 0.250000 F\n0.417667 0.077133 0.134648 F\n0.978217 0.630771 0.653871 F\n",
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{
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"created_at": "2022-09-04T14:37:29.106372Z",
"updated_at": "2022-09-04T14:37:29.106383Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.311079 0.000000 0.000000\n-1.655539 2.867502 -0.000003\n0.000000 -0.000035 37.445460\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333357 0.666715 0.708535 Te\n0.333361 0.666722 0.606412 Te\n0.333311 0.666623 0.093936 Mo\n0.666690 0.333378 0.281803 Mo\n0.666691 0.333380 0.657574 Mo\n0.333311 0.666622 0.469633 W\n0.666641 0.333279 0.049236 Se\n0.666646 0.333290 0.138771 Se\n0.333356 0.666713 0.322645 S\n0.666643 0.333285 0.428617 S\n0.666645 0.333288 0.510637 S\n0.333354 0.666709 0.240949 S\n",
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{
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"created_at": "2022-09-04T14:37:29.305369Z",
"updated_at": "2022-09-04T14:37:29.305395Z",
"structure_string": "Ba2 Al1 Tl1 Sn2 O7\n1.0\n4.135701 0.000000 0.000000\n0.000000 4.135701 0.000000\n-0.000000 -0.000000 13.021754\nBa Al Tl Sn O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.190065 Ba\n0.500000 0.500000 0.809935 Ba\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.369975 Sn\n0.000000 0.000000 0.630024 Sn\n0.000000 0.000000 0.212814 O\n0.000000 0.500000 0.401120 O\n0.500000 0.000000 0.401120 O\n0.500000 0.000000 0.598880 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.598880 O\n0.000000 0.000000 0.787185 O\n",
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"formula_full": "Ba2 Al1 Tl1 Sn2 O7",
"formula_reduced": "Ba2AlTlSn2O7",
"formula_anonymous": "ABC2D2E7",
"energy_above_hull": 1.5911980953846154,
"spacegroup": 123
}
]
}