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{
"id": "jvasp-117426",
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"structure_string": "Na8 V2 O8\n1.0\n5.399870 -0.007795 1.908919\n1.894120 5.327422 0.956308\n0.002800 -0.044590 8.662008\nNa V O\n8 2 8\ndirect\n0.476734 0.734429 0.567337 Na\n0.947934 0.238624 0.604118 Na\n0.523266 0.265572 0.432663 Na\n0.052066 0.761377 0.395883 Na\n0.611243 0.732424 0.181818 Na\n0.758444 0.244473 0.012356 Na\n0.241556 0.755528 0.987645 Na\n0.388756 0.267576 0.818182 Na\n0.842924 0.719525 0.756317 V\n0.157076 0.280475 0.243684 V\n0.700865 0.974055 0.624352 O\n0.163025 0.523181 0.637899 O\n0.836975 0.476820 0.362102 O\n0.299135 0.025945 0.375649 O\n0.365102 0.473619 0.197551 O\n0.144686 0.152010 0.072796 O\n0.634897 0.526382 0.802450 O\n0.855314 0.847990 0.927205 O\n",
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{
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"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.266902 -0.008390 -2.246986\n-2.612193 8.709285 -0.184806\n-0.100421 0.037295 5.202057\nLi Mn B O\n2 4 4 12\ndirect\n0.674340 0.189478 0.254120 Li\n0.325659 0.810522 0.745880 Li\n0.744371 0.398851 0.759840 Mn\n0.751895 0.870240 0.277613 Mn\n0.248103 0.129760 0.722386 Mn\n0.255629 0.601146 0.240160 Mn\n0.744720 0.053602 0.780268 B\n0.742223 0.530531 0.274335 B\n0.257778 0.469470 0.725665 B\n0.255280 0.946398 0.219731 B\n0.281120 0.606896 0.622373 O\n0.332932 0.825571 0.141082 O\n0.358085 0.357831 0.661934 O\n0.705431 0.918280 0.887478 O\n0.294569 0.081720 0.112521 O\n0.839327 0.070510 0.566349 O\n0.667067 0.174429 0.858917 O\n0.718882 0.393104 0.377625 O\n0.862281 0.559850 0.087177 O\n0.137726 0.440154 0.912829 O\n0.641911 0.642167 0.338063 O\n0.160672 0.929490 0.433650 O\n",
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{
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"updated_at": "2022-09-04T14:37:05.798277Z",
"structure_string": "Li2 V4 O10\n1.0\n3.616909 0.000000 0.000000\n-1.808454 4.939126 0.000000\n0.000000 -0.000000 11.321937\nLi V O\n2 4 10\ndirect\n0.899126 0.798247 0.750000 Li\n0.100876 0.201752 0.250000 Li\n0.204160 0.408319 0.601581 V\n0.204160 0.408319 0.898419 V\n0.795843 0.591683 0.101581 V\n0.795843 0.591683 0.398419 V\n0.958138 0.916271 0.126218 O\n0.715201 0.430399 0.250000 O\n0.284801 0.569600 0.750000 O\n0.241691 0.483380 0.071284 O\n0.041865 0.083730 0.626218 O\n0.958138 0.916271 0.373783 O\n0.758312 0.516621 0.928717 O\n0.758312 0.516621 0.571284 O\n0.241691 0.483380 0.428716 O\n0.041865 0.083730 0.873782 O\n",
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{
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"structure_string": "Mn3 Fe1 P4 O16\n1.0\n5.883557 -0.000000 0.000000\n0.000000 4.790427 0.029751\n-0.000000 0.013187 9.713774\nMn Fe P O\n3 1 4 16\ndirect\n0.500000 0.913254 0.283340 Mn\n0.500000 0.582621 0.782005 Mn\n-0.000000 0.416283 0.216266 Mn\n-0.000000 0.067266 0.722161 Fe\n-0.000000 0.885634 0.404653 P\n-0.000000 0.610169 0.909590 P\n0.500000 0.392848 0.094004 P\n0.500000 0.113054 0.593458 P\n0.706929 0.260205 0.662876 O\n-0.000000 0.203025 0.377152 O\n-0.000000 0.297606 0.883562 O\n0.293605 0.242874 0.163328 O\n0.706396 0.242874 0.163328 O\n0.500000 0.347164 0.937044 O\n-0.000000 0.665713 0.065351 O\n0.500000 0.794888 0.621131 O\n0.204468 0.763064 0.836883 O\n0.500000 0.709419 0.119869 O\n0.293072 0.260205 0.662876 O\n0.793605 0.738228 0.333952 O\n0.206395 0.738228 0.333952 O\n-0.000000 0.837523 0.560174 O\n0.795533 0.763064 0.836883 O\n0.500000 0.154806 0.436153 O\n",
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{
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"structure_string": "Mn4 F14\n1.0\n5.084632 -0.109924 1.227543\n0.086646 5.552387 1.846779\n-0.116382 -0.214393 8.425604\nMn F\n4 14\ndirect\n0.288961 0.043256 0.172857 Mn\n0.779368 0.791134 0.312105 Mn\n0.220632 0.208867 0.687893 Mn\n0.711040 0.956746 0.827142 Mn\n0.075871 0.888664 0.754261 F\n0.869358 0.257466 0.798248 F\n0.317353 0.494803 0.666138 F\n0.864847 0.732034 0.507755 F\n0.553512 0.102667 0.619145 F\n0.446488 0.897335 0.380854 F\n0.682648 0.505199 0.333861 F\n0.332524 0.096070 0.908598 F\n0.130643 0.742536 0.201751 F\n0.924129 0.111338 0.245737 F\n0.667476 0.903931 0.091401 F\n0.404727 0.325815 0.140003 F\n0.135154 0.267967 0.492244 F\n0.595274 0.674187 0.859995 F\n",
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{
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"created_at": "2022-09-04T14:38:49.880863Z",
"updated_at": "2022-09-04T14:38:49.880885Z",
"structure_string": "Li3 Fe2 Ni1 O6\n1.0\n6.295700 -0.011370 1.453403\n5.664729 2.747146 1.453403\n-0.017642 -0.004035 5.728151\nLi Fe Ni O\n3 2 1 6\ndirect\n0.500000 0.500000 0.499999 Li\n0.165086 0.165086 0.157890 Li\n0.834915 0.834914 0.842109 Li\n0.169824 0.169822 0.661794 Fe\n0.830177 0.830178 0.338205 Fe\n0.499999 0.500001 -0.000000 Ni\n0.669956 0.669955 0.889378 O\n0.328252 0.328251 0.571363 O\n0.330044 0.330045 0.110621 O\n0.986372 0.986374 0.244638 O\n0.013629 0.013626 0.755361 O\n0.671748 0.671748 0.428636 O\n",
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{
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"created_at": "2022-09-04T14:38:26.559963Z",
"updated_at": "2022-09-04T14:38:26.559992Z",
"structure_string": "Co1 Sn3 P4 O16\n1.0\n4.984988 0.047410 -0.000236\n-0.022200 10.009237 -0.000167\n0.000526 0.000098 6.050121\nCo Sn P O\n1 3 4 16\ndirect\n0.105540 0.723050 0.750011 Co\n0.405871 0.217066 0.749982 Sn\n0.599363 0.783235 0.250001 Sn\n0.903348 0.288306 0.249942 Sn\n0.168031 0.599685 0.250023 P\n0.383589 0.072027 0.250000 P\n0.631402 0.911938 0.749999 P\n0.815142 0.417308 0.749980 P\n0.638984 0.355850 0.555808 O\n0.859624 0.625391 0.249996 O\n0.685471 0.079608 0.250016 O\n0.782298 0.843679 0.951910 O\n0.782291 0.843678 0.548080 O\n0.691119 0.065464 0.749997 O\n0.297094 0.923899 0.250009 O\n0.094770 0.349114 0.750049 O\n0.248918 0.144911 0.045561 O\n0.332275 0.888997 0.750015 O\n0.638878 0.355884 0.944130 O\n0.308390 0.673444 0.451192 O\n0.308414 0.673422 0.048833 O\n0.226061 0.452546 0.250069 O\n0.248879 0.144928 0.454421 O\n0.844261 0.566573 0.749963 O\n",
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{
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"created_at": "2022-09-04T14:38:27.441964Z",
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"structure_string": "Li4 V4 O4 F12\n1.0\n4.440173 -0.025613 -0.000049\n-0.166395 11.446259 -0.000070\n0.000068 0.000031 4.780455\nLi V O F\n4 4 4 12\ndirect\n0.010869 0.055372 0.253292 Li\n0.989128 0.944628 0.746709 Li\n0.510870 0.555373 0.246707 Li\n0.489130 0.444628 0.753289 Li\n0.030352 0.684843 0.724265 V\n0.969648 0.315156 0.275735 V\n0.469645 0.815156 0.224266 V\n0.530352 0.184843 0.775736 V\n0.740743 0.298325 0.565503 O\n0.759256 0.201675 0.065503 O\n0.240743 0.798325 0.934495 O\n0.259254 0.701675 0.434495 O\n0.747090 0.931536 0.092202 F\n0.237905 0.193529 0.428113 F\n0.252908 0.068464 0.907798 F\n0.259432 0.933128 0.413002 F\n0.240565 0.566871 0.913001 F\n0.247091 0.431536 0.407797 F\n0.262097 0.306471 0.928112 F\n0.737903 0.693529 0.071888 F\n0.759433 0.433129 0.086995 F\n0.752907 0.568464 0.592199 F\n0.740566 0.066871 0.586997 F\n0.762094 0.806472 0.571887 F\n",
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{
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"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.787645 -0.000019 -0.000246\n0.000048 9.619629 -0.000342\n0.000360 0.000241 6.975047\nLi Ni P O\n4 4 4 16\ndirect\n0.240329 0.173408 0.987663 Li\n0.740330 0.326592 0.487663 Li\n0.240329 0.673408 0.512338 Li\n0.740331 0.826592 0.012336 Li\n0.721076 0.372612 0.985787 Ni\n0.221076 0.627388 0.014213 Ni\n0.221074 0.127389 0.485788 Ni\n0.721074 0.872612 0.514212 Ni\n0.255216 0.906866 0.240157 P\n0.755217 0.593134 0.740156 P\n0.255216 0.406866 0.259844 P\n0.755215 0.093133 0.759844 P\n0.129465 0.324286 0.427884 O\n0.629466 0.175714 0.927883 O\n0.129574 0.867506 0.442562 O\n0.629574 0.632495 0.942561 O\n0.129572 0.367504 0.057439 O\n0.629573 0.132495 0.557438 O\n0.572027 0.874472 0.251596 O\n0.698167 0.435446 0.715117 O\n0.572028 0.374472 0.248403 O\n0.072026 0.125528 0.748404 O\n0.698167 0.935446 0.784883 O\n0.198167 0.564554 0.284884 O\n0.629467 0.675714 0.572116 O\n0.198165 0.064554 0.215116 O\n0.072027 0.625528 0.751598 O\n0.129466 0.824285 0.072117 O\n",
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{
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"created_at": "2022-09-04T14:38:26.557026Z",
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"structure_string": "Li4 Co4 P4 O16\n1.0\n5.336577 0.012699 0.575717\n-1.257972 5.889238 -1.489277\n-0.035470 -0.023436 9.081281\nLi Co P O\n4 4 4 16\ndirect\n0.636028 0.006646 0.240885 Li\n0.363979 0.993337 0.759110 Li\n0.189555 0.156466 0.423581 Li\n0.810466 0.843540 0.576410 Li\n0.850005 0.534820 0.277993 Co\n0.149995 0.465174 0.722006 Co\n0.278285 0.340808 0.093169 Co\n0.721715 0.659194 0.906829 Co\n0.679384 0.318748 0.573307 P\n0.320617 0.681252 0.426694 P\n0.804320 0.191116 0.948706 P\n0.195676 0.808886 0.051295 P\n0.800021 0.562270 0.668175 O\n0.199976 0.437733 0.331823 O\n0.404811 0.233073 0.636809 O\n0.595194 0.766922 0.363195 O\n0.872479 0.172943 0.587472 O\n0.127530 0.827063 0.412528 O\n0.693736 0.950189 0.859266 O\n0.608401 0.335175 0.936530 O\n0.151932 0.792065 0.881382 O\n0.848062 0.207933 0.118619 O\n0.077491 0.288013 0.886408 O\n0.922507 0.711991 0.113595 O\n0.654667 0.316943 0.404991 O\n0.391598 0.664832 0.063473 O\n0.306259 0.049815 0.140734 O\n0.345324 0.683050 0.595009 O\n",
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"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.832641 -0.000017 0.000031\n0.000030 8.988364 -0.000045\n-0.000038 0.000004 6.198457\nLi Ni P O\n4 4 4 16\ndirect\n0.484337 0.160602 0.749998 Li\n0.984337 0.339400 0.250001 Li\n0.015663 0.660602 0.749999 Li\n0.515662 0.839399 0.250001 Li\n0.000001 0.000000 0.500000 Ni\n0.499996 0.499999 0.500000 Ni\n0.000002 0.000000 0.000000 Ni\n0.499998 0.500000 -0.000000 Ni\n0.521866 0.820977 0.750001 P\n0.021862 0.679022 0.250000 P\n0.978133 0.320977 0.750001 P\n0.478138 0.179022 0.249999 P\n0.156187 0.619245 0.456618 O\n0.156188 0.619246 0.043380 O\n0.843806 0.380751 0.543384 O\n0.843807 0.380751 0.956619 O\n0.343813 0.119246 0.456616 O\n0.343815 0.119246 0.043380 O\n0.081227 0.853152 0.250000 O\n0.294297 0.362616 0.750000 O\n0.418772 0.353150 0.249999 O\n0.918774 0.146847 0.750000 O\n0.205701 0.862616 0.750000 O\n0.705696 0.637384 0.250000 O\n0.656194 0.880752 0.543382 O\n0.794302 0.137384 0.250000 O\n0.581224 0.646845 0.749999 O\n0.656195 0.880751 0.956620 O\n",
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"created_at": "2022-09-04T14:38:26.579367Z",
"updated_at": "2022-09-04T14:38:26.579393Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.954649 0.000000 0.000000\n0.000000 6.040665 0.000000\n-0.000000 -0.000000 10.852194\nLi Co Si O\n4 4 4 16\ndirect\n0.352043 0.501408 0.924932 Li\n0.147957 0.501408 0.424932 Li\n0.852043 0.001407 0.575068 Li\n0.647957 0.001407 0.075068 Li\n0.648492 0.247581 0.335902 Co\n0.851508 0.247581 0.835902 Co\n0.351508 0.747582 0.664098 Co\n0.148492 0.747582 0.164098 Co\n0.854030 0.750254 0.829988 Si\n0.645971 0.750254 0.329988 Si\n0.145971 0.250253 0.170011 Si\n0.354029 0.250253 0.670011 Si\n0.185512 0.733423 0.820035 O\n0.725805 0.768968 0.689497 O\n0.314489 0.733423 0.320035 O\n0.774196 0.768968 0.189498 O\n0.761046 0.524282 0.397500 O\n0.738954 0.524282 0.897499 O\n0.275131 0.473839 0.590067 O\n0.261046 0.024282 0.102500 O\n0.685512 0.233423 0.679965 O\n0.225804 0.268968 0.810502 O\n0.274196 0.268968 0.310502 O\n0.814489 0.233423 0.179965 O\n0.724869 0.973839 0.409933 O\n0.238954 0.024282 0.602500 O\n0.224869 0.473839 0.090067 O\n0.775131 0.973839 0.909933 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.230231016735499,
"density_atomic": 0.08620706067279209,
"volume": 324.7993816455119,
"volume_molar": 6.985669982250833,
"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4409062142857145,
"spacegroup": 33
}
]
}