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{
"id": "jvasp-36785",
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"structure_string": "H2 Au2 O4\n1.0\n4.091414 0.033537 -0.001824\n-1.929906 4.255478 0.019733\n-0.046692 -0.271770 5.438386\nH Au O\n2 2 4\ndirect\n0.920158 0.972272 0.248293 H\n0.079841 0.027730 0.751708 H\n-0.000000 0.500000 -0.000000 Au\n0.500000 0.500001 0.500000 Au\n0.247612 0.281080 0.799219 O\n0.950939 0.722702 0.702813 O\n0.752387 0.718921 0.200782 O\n0.049060 0.277299 0.297188 O\n",
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{
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"structure_string": "Al4 H12 O12\n1.0\n-4.270157 2.306343 4.734391\n4.443693 -2.397212 5.434028\n4.213273 2.493427 -6.444171\nAl H O\n4 12 12\ndirect\n0.453484 0.836496 0.288921 Al\n0.508805 0.165795 0.681056 Al\n0.972206 0.671530 0.638915 Al\n0.990085 0.330752 0.331059 Al\n0.791297 0.599363 0.812110 H\n0.170986 0.402926 0.157855 H\n0.658206 0.909663 0.151817 H\n0.616024 0.830747 0.674302 H\n0.346204 0.171515 0.295633 H\n0.304104 0.092613 0.818159 H\n0.153660 0.715742 0.459939 H\n0.380158 0.466408 0.060222 H\n0.582132 0.535885 0.909766 H\n0.911464 0.945172 0.111534 H\n0.050826 0.057124 0.858439 H\n0.808570 0.286543 0.509982 H\n0.507942 0.190216 0.915555 O\n0.454351 0.812073 0.054420 O\n0.434272 0.868453 0.524027 O\n0.528010 0.133849 0.445951 O\n0.938074 0.389727 0.540407 O\n0.501060 0.439137 0.727219 O\n0.461221 0.563154 0.242763 O\n0.002992 0.059090 0.294726 O\n0.959293 0.943197 0.675248 O\n0.010713 0.284309 0.088475 O\n0.024199 0.612559 0.429549 O\n0.951580 0.717975 0.881501 O\n",
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{
"id": "jvasp-33275",
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"updated_at": "2022-09-04T14:38:04.040533Z",
"structure_string": "H16 N16\n1.0\n6.168457 -0.064217 0.674309\n-1.582774 5.592997 -3.298888\n0.639962 -0.735782 8.143801\nH N\n16 16\ndirect\n0.673820 0.933432 0.346568 H\n0.002097 0.671355 0.429397 H\n0.008027 0.794519 0.862925 H\n0.794495 0.974641 0.625727 H\n0.619761 0.239318 0.068474 H\n0.590587 0.486235 0.332665 H\n0.634511 0.417616 0.857721 H\n0.785484 0.437972 0.570987 H\n0.326181 0.066568 0.653432 H\n0.365490 0.582384 0.142279 H\n0.409414 0.513765 0.667335 H\n0.380240 0.760683 0.931526 H\n0.205506 0.025359 0.374273 H\n-0.008026 0.205482 0.137075 H\n-0.002097 0.328646 0.570603 H\n0.214517 0.562028 0.429013 H\n0.156639 0.126079 0.881250 N\n0.833109 0.339596 0.613738 N\n0.101151 0.283741 0.066056 N\n0.550900 0.299393 0.209006 N\n0.305805 0.190143 0.391067 N\n0.693258 0.779789 0.202651 N\n0.306743 0.220211 0.797349 N\n0.898850 0.716260 0.933943 N\n0.449101 0.700607 0.790994 N\n0.166892 0.660404 0.386262 N\n0.843362 0.873922 0.118749 N\n0.593791 0.879392 0.778134 N\n0.806194 0.449113 0.822472 N\n0.406210 0.120609 0.221866 N\n0.694196 0.809857 0.608932 N\n0.193807 0.550887 0.177527 N\n",
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{
"id": "jvasp-32852",
"created_at": "2022-09-04T14:38:03.954410Z",
"updated_at": "2022-09-04T14:38:03.954437Z",
"structure_string": "Ti2 N6 Cl6\n1.0\n5.764836 -0.006272 0.716758\n1.270041 6.449831 0.103436\n-0.027192 0.082230 7.476360\nTi N Cl\n2 6 6\ndirect\n0.719281 0.931002 0.136659 Ti\n0.280720 0.068998 0.863342 Ti\n0.389084 0.118604 0.123225 N\n0.714797 0.747938 0.767060 N\n0.812826 0.624843 0.665764 N\n0.610917 0.881396 0.876776 N\n0.187175 0.375157 0.334237 N\n0.285204 0.252062 0.232940 N\n0.381242 0.353931 0.745245 Cl\n0.618759 0.646069 0.254756 Cl\n0.891254 0.235515 0.961526 Cl\n0.108747 0.764485 0.038475 Cl\n0.236017 0.913303 0.613049 Cl\n0.763984 0.086697 0.386952 Cl\n",
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],
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"volume": 278.1987486468686,
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"formula_full": "Ti2 N6 Cl6",
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{
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"created_at": "2022-09-04T14:38:04.073028Z",
"updated_at": "2022-09-04T14:38:04.073056Z",
"structure_string": "Li3 Fe1 P2 H1 O8\n1.0\n4.965031 0.102003 0.044149\n-2.002752 4.621724 0.000074\n-0.008986 -0.094976 6.170356\nLi Fe P H O\n3 1 2 1 8\ndirect\n0.622271 0.221007 0.755393 Li\n-0.000001 -0.000000 0.500000 Li\n0.377727 0.778991 0.244607 Li\n0.000000 0.000000 0.000000 Fe\n0.640166 0.360423 0.245810 P\n0.359832 0.639575 0.754190 P\n-0.000001 0.499999 0.500000 H\n0.760866 0.249437 0.049176 O\n0.782202 0.294793 0.457685 O\n0.308308 0.191277 0.262661 O\n0.275675 0.310744 0.762128 O\n0.724323 0.689254 0.237872 O\n0.691691 0.808720 0.737339 O\n0.217796 0.705205 0.542316 O\n0.239133 0.750561 0.950824 O\n",
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{
"id": "jvasp-33742",
"created_at": "2022-09-04T14:38:04.228616Z",
"updated_at": "2022-09-04T14:38:04.228628Z",
"structure_string": "Si1 H18 C2 N8 O2 F6\n1.0\n6.443847 -0.124837 -0.038382\n-0.038487 6.571076 -0.154353\n0.909571 2.389262 7.374557\nSi H C N O F\n1 18 2 8 2 6\ndirect\n0.000000 0.000000 0.000000 Si\n0.773045 0.619757 0.943263 H\n0.887602 0.230931 0.300293 H\n0.737992 0.390963 0.918115 H\n0.839182 0.832109 0.385383 H\n0.775616 0.686562 0.614555 H\n0.707273 0.137148 0.679421 H\n0.540560 0.383990 0.254158 H\n0.451116 0.078812 0.791663 H\n0.885099 0.475722 0.322880 H\n0.459440 0.616010 0.745843 H\n0.292726 0.862852 0.320580 H\n0.224384 0.313438 0.385446 H\n0.160817 0.167890 0.614618 H\n0.262008 0.609037 0.081886 H\n0.112398 0.769069 0.699708 H\n0.226955 0.380242 0.056738 H\n0.114901 0.524278 0.677121 H\n0.548884 0.921187 0.208338 H\n0.474991 0.237705 0.522920 C\n0.525009 0.762294 0.477081 C\n0.823026 0.322815 0.376379 N\n0.730077 0.756520 0.490177 N\n0.606212 0.322053 0.371482 N\n0.550002 0.153041 0.678837 N\n0.393787 0.677947 0.628520 N\n0.269923 0.243480 0.509824 N\n0.176974 0.677185 0.623622 N\n0.449998 0.846958 0.321164 N\n0.277560 0.456656 0.137617 O\n0.722439 0.543344 0.862384 O\n0.874582 0.753007 0.087102 F\n0.046355 0.000372 0.212763 F\n0.125418 0.246992 0.912899 F\n0.234895 0.885871 0.970803 F\n0.765105 0.114128 0.029198 F\n0.953645 -0.000373 0.787237 F\n",
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],
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"density_atomic": 0.1175153887112905,
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"formula_full": "Si1 H18 C2 N8 O2 F6",
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{
"id": "jvasp-45896",
"created_at": "2022-09-04T14:38:04.862186Z",
"updated_at": "2022-09-04T14:38:04.862211Z",
"structure_string": "Li6 Fe1 Si2 O8\n1.0\n5.080147 0.023852 0.001581\n0.412677 5.446395 -0.060727\n1.158475 0.057122 6.059381\nLi Fe Si O\n6 1 2 8\ndirect\n0.847141 0.600868 0.190649 Li\n0.383923 0.737232 0.967435 Li\n0.229292 0.631413 0.391611 Li\n0.770710 0.368586 0.608389 Li\n0.616079 0.262766 0.032564 Li\n0.152862 0.399130 0.809351 Li\n0.500001 -0.000000 0.500000 Fe\n0.119802 0.197085 0.275057 Si\n0.880200 0.802913 0.724942 Si\n0.706116 0.067914 0.776699 O\n0.211000 0.785647 0.706616 O\n0.293886 0.932084 0.223300 O\n0.814572 0.711933 0.484288 O\n0.765945 0.588286 0.901921 O\n0.234058 0.411712 0.098078 O\n0.185430 0.288066 0.515711 O\n0.789003 0.214352 0.293383 O\n",
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"formula_full": "Li6 Fe1 Si2 O8",
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{
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"created_at": "2022-09-04T14:38:04.714661Z",
"updated_at": "2022-09-04T14:38:04.714687Z",
"structure_string": "Li5 Fe3 Ni2 O10\n1.0\n4.993068 0.013853 0.086265\n0.762489 5.023766 0.086759\n2.483239 2.249496 6.948832\nLi Fe Ni O\n5 3 2 10\ndirect\n0.499052 0.804256 0.417024 Li\n0.508880 0.608333 0.783549 Li\n-0.000000 0.500001 0.500000 Li\n0.491121 0.391668 0.216450 Li\n0.500948 0.195745 0.582975 Li\n0.500000 -0.000000 -0.000000 Fe\n0.008263 0.301659 0.894075 Fe\n0.991738 0.698343 0.105924 Fe\n-0.005116 0.104766 0.307532 Ni\n0.005116 0.895235 0.692468 Ni\n0.251922 0.318358 0.042556 O\n0.230652 0.924150 0.857818 O\n0.748079 0.681644 0.957444 O\n0.762186 0.864996 0.548315 O\n0.240002 0.763960 0.227648 O\n0.223917 0.537986 0.669844 O\n0.776084 0.462015 0.330156 O\n0.759999 0.236041 0.772351 O\n0.237814 0.135006 0.451684 O\n0.769348 0.075851 0.142181 O\n",
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{
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"updated_at": "2022-09-04T14:38:04.869524Z",
"structure_string": "Na8 Ge4 Se10\n1.0\n7.060311 -0.017385 -0.005334\n1.146499 8.036302 0.009734\n3.497065 2.556672 9.804119\nNa Ge Se\n8 4 10\ndirect\n0.204156 -0.000171 0.592400 Na\n0.795844 0.000170 0.407601 Na\n0.912017 0.520033 0.685342 Na\n0.087983 0.479966 0.314658 Na\n0.500000 0.499999 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.272645 0.490624 0.896321 Na\n0.727356 0.509375 0.103680 Na\n0.617828 0.840974 0.832688 Ge\n0.382173 0.159025 0.167312 Ge\n0.425718 0.842798 0.230517 Ge\n0.574282 0.157200 0.769483 Ge\n0.253749 0.246403 0.744217 Se\n0.054752 0.245785 0.154228 Se\n0.945249 0.754214 0.845772 Se\n0.647581 0.259118 0.947416 Se\n0.352419 0.740881 0.052584 Se\n0.839318 0.252006 0.568397 Se\n0.160683 0.747993 0.431603 Se\n0.537522 0.744877 0.668939 Se\n0.462479 0.255122 0.331062 Se\n0.746251 0.753596 0.255783 Se\n",
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{
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"created_at": "2022-09-04T14:38:04.929752Z",
"updated_at": "2022-09-04T14:38:04.929771Z",
"structure_string": "Na2 Ca2 P6 O18\n1.0\n6.781225 0.009538 0.023793\n0.894433 6.898208 -0.014634\n1.193652 0.703371 7.512943\nNa Ca P O\n2 2 6 18\ndirect\n0.460263 0.374036 0.344763 Na\n0.539735 0.625965 0.655237 Na\n0.013890 0.723687 0.637746 Ca\n0.986108 0.276313 0.362254 Ca\n0.385431 0.883813 0.277669 P\n0.194054 0.661859 0.047843 P\n0.614567 0.116188 0.722331 P\n0.164903 0.199961 0.726902 P\n0.835095 0.800040 0.273098 P\n0.805944 0.338141 0.952157 P\n0.243517 0.651953 0.850992 O\n0.340910 0.729255 0.428422 O\n0.659089 0.270745 0.571578 O\n0.312941 0.828776 0.099947 O\n0.687058 0.171224 0.900053 O\n0.216894 0.481763 0.172318 O\n0.783104 0.518238 0.827682 O\n0.756482 0.348047 0.149008 O\n0.624084 0.863018 0.208415 O\n0.039034 0.244019 0.918478 O\n0.832558 0.619279 0.403452 O\n0.167440 0.380722 0.596548 O\n0.681078 0.906948 0.697244 O\n0.375915 0.136982 0.791585 O\n0.918410 0.962032 0.340297 O\n0.081589 0.037969 0.659703 O\n0.960964 0.755981 0.081522 O\n0.318920 0.093052 0.302756 O\n",
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{
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"created_at": "2022-09-04T14:38:05.209813Z",
"updated_at": "2022-09-04T14:38:05.209839Z",
"structure_string": "Mg2 S4 O14\n1.0\n4.912412 -0.049795 0.004557\n-2.008967 6.717178 -0.011725\n-0.653514 -0.575053 8.148945\nMg S O\n2 4 14\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.521834 0.652639 0.770617 S\n0.478166 0.347361 0.229384 S\n0.134156 0.254099 0.685742 S\n0.865844 0.745901 0.314258 S\n0.654454 0.851506 0.321462 O\n0.345546 0.148494 0.678539 O\n0.095522 0.804964 0.444800 O\n0.904478 0.195036 0.555200 O\n0.706435 0.514969 0.361118 O\n0.293565 0.485031 0.638882 O\n0.635670 0.321557 0.091900 O\n0.599124 0.822466 0.672813 O\n0.046879 0.270819 0.849394 O\n0.364329 0.678443 0.908101 O\n0.244190 0.428115 0.189457 O\n0.755809 0.571886 0.810544 O\n0.400875 0.177534 0.327188 O\n0.953121 0.729181 0.150606 O\n",
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{
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"created_at": "2022-09-04T14:38:05.235780Z",
"updated_at": "2022-09-04T14:38:05.235789Z",
"structure_string": "Li4 Ni6 O2 F12\n1.0\n5.936987 -0.012280 -0.015637\n1.226637 6.397921 -0.008743\n2.758430 2.635522 6.819575\nLi Ni O F\n4 6 2 12\ndirect\n0.316242 0.855821 0.468467 Li\n0.126164 0.301043 0.069490 Li\n0.873837 0.698957 0.930510 Li\n0.683759 0.144179 0.531532 Li\n0.781474 0.569613 0.655451 Ni\n0.925483 0.837172 0.220107 Ni\n0.352382 0.726055 0.931193 Ni\n0.647620 0.273945 0.068806 Ni\n0.074519 0.162828 0.779892 Ni\n0.218528 0.430386 0.344548 Ni\n0.068615 0.584993 0.136261 O\n0.931386 0.415006 0.863738 O\n0.539663 0.562959 0.133972 F\n0.095640 0.705700 0.436821 F\n0.460338 0.437041 0.866028 F\n0.626712 0.719543 0.438502 F\n0.771672 0.986783 0.000596 F\n0.173145 0.863522 0.727654 F\n0.323319 0.153458 0.269960 F\n0.676682 0.846542 0.730039 F\n0.826856 0.136478 0.272346 F\n0.228329 0.013217 0.999404 F\n0.373290 0.280457 0.561497 F\n0.904361 0.294300 0.563179 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.094702615566464,
"density_atomic": 0.09248465038524,
"volume": 259.5025217701451,
"volume_molar": 6.511502973644909,
"formula_full": "Li4 Ni6 O2 F12",
"formula_reduced": "Li2Ni3OF6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 0.4472335329166667,
"spacegroup": 2
}
]
}