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{
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"structure_string": "Na1 Sr2 La1 Ti4 O12\n1.0\n5.504401 0.000000 0.000000\n0.000000 5.504401 0.000000\n0.000000 0.000000 7.884874\nNa Sr La Ti O\n1 2 1 4 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.247722 Ti\n0.500000 0.000000 0.752277 Ti\n0.500000 0.000000 0.247722 Ti\n0.000000 0.500000 0.752277 Ti\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.718823 0.281176 0.751265 O\n0.208669 0.791331 0.245042 O\n0.281176 0.718823 0.751265 O\n0.718823 0.718823 0.248734 O\n0.791331 0.791331 0.754958 O\n0.281176 0.281176 0.248734 O\n0.500000 0.000000 0.000000 O\n0.208669 0.208669 0.754958 O\n0.791331 0.208669 0.245042 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "H8 Pb1 C6 S1 O4\n1.0\n4.288427 0.037627 0.319547\n2.096558 4.632684 0.142486\n-0.091975 0.042321 10.161175\nH Pb C S O\n8 1 6 1 4\ndirect\n0.094630 0.616348 0.307750 H\n0.743430 0.599694 0.401963 H\n0.514731 0.196201 0.425300 H\n0.266963 0.496484 0.528357 H\n0.691825 0.197582 0.732994 H\n0.642020 0.497338 0.629642 H\n0.062031 0.600434 0.756275 H\n0.694087 0.617096 0.850360 H\n0.734801 0.932494 0.079155 Pb\n0.153905 0.260495 0.898288 C\n0.933050 0.467017 0.796696 C\n0.823249 0.325692 0.689580 C\n0.989921 0.259829 0.260102 C\n0.005238 0.466282 0.361557 C\n0.255947 0.324905 0.468698 C\n0.164383 0.074441 0.579359 S\n0.156257 0.010328 0.915105 O\n0.236847 0.009744 0.243300 O\n0.331845 0.349375 0.966654 O\n0.723274 0.348761 0.191789 O\n",
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{
"id": "jvasp-112042",
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"structure_string": "Sn2 H18 C18 N2 O8\n1.0\n6.223331 0.128707 1.397154\n1.878528 8.316528 1.655507\n0.127523 0.305817 9.423473\nSn H C N O\n2 18 18 2 8\ndirect\n0.757918 0.779280 0.524886 Sn\n0.257658 0.779474 0.024924 Sn\n0.742569 0.328001 0.189326 H\n0.891312 0.786259 0.928174 H\n0.822919 0.786563 0.124332 H\n0.516215 0.095845 -0.015038 H\n0.987699 0.517388 0.044496 H\n0.503772 0.719845 0.237135 H\n0.855504 0.970520 -0.006442 H\n0.870074 0.555083 0.757052 H\n0.610679 0.574210 0.114981 H\n0.242925 0.327920 0.689280 H\n0.488113 0.517249 0.544439 H\n0.323294 0.786259 0.624578 H\n0.355641 0.970204 0.493705 H\n0.004037 0.719574 0.737147 H\n0.391401 0.785883 0.428428 H\n0.369818 0.555316 0.257148 H\n0.016528 0.095640 0.484950 H\n0.110964 0.574022 0.614917 H\n0.430817 0.428244 0.933255 C\n0.915299 0.283842 0.141920 C\n0.910784 0.838503 0.018029 C\n0.003397 0.117488 0.162234 C\n0.346528 0.150862 0.031328 C\n0.051698 0.386618 0.064011 C\n0.273938 0.320512 0.011966 C\n0.859277 0.013312 0.264543 C\n0.461632 0.639759 0.179777 C\n0.774311 0.320339 0.511933 C\n0.552083 0.386478 0.563971 C\n0.415650 0.283733 0.641886 C\n0.503695 0.117373 0.662217 C\n0.846852 0.150684 0.531316 C\n0.931207 0.428053 0.433204 C\n0.961905 0.639546 0.679724 C\n0.410989 0.838194 0.518204 C\n0.359485 0.013271 0.764538 C\n0.213714 0.050274 0.101589 N\n0.714001 0.050119 0.601587 N\n0.468834 0.882886 0.843352 O\n0.834767 0.582759 0.400116 O\n0.155636 0.055714 0.779402 O\n0.632220 0.369108 0.901764 O\n0.968763 0.882882 0.343245 O\n0.655423 0.055703 0.279486 O\n0.132605 0.368903 0.401713 O\n0.334351 0.582940 0.900191 O\n",
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{
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"created_at": "2022-09-04T14:38:31.881178Z",
"updated_at": "2022-09-04T14:38:31.881197Z",
"structure_string": "K2 Fe1 Co1 C6 N6\n1.0\n6.147175 -0.000000 3.549073\n2.049059 5.795612 3.549073\n-0.000000 -0.000000 7.098146\nK Fe Co C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Co\n0.187206 0.812794 0.187205 C\n0.812794 0.187206 0.812795 C\n0.187206 0.812794 0.812795 C\n0.812794 0.812794 0.187205 C\n0.812794 0.187206 0.187206 C\n0.187206 0.187206 0.812795 C\n0.695640 0.695640 0.304359 N\n0.304359 0.695640 0.695641 N\n0.695640 0.304359 0.695641 N\n0.304359 0.695640 0.304359 N\n0.695640 0.304359 0.304359 N\n0.304359 0.304359 0.695641 N\n",
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{
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"created_at": "2022-09-04T14:38:34.921162Z",
"updated_at": "2022-09-04T14:38:34.921196Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.403159 -0.000000 -0.000000\n-1.701579 2.947222 -0.000285\n-0.000000 -0.003739 40.309077\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333402 0.666805 0.326910 Te\n0.666569 0.333137 0.423939 Te\n0.666691 0.333381 0.517373 Te\n0.333267 0.666535 0.233946 Te\n0.666669 0.333337 0.280441 Mo\n0.333282 0.666564 0.093825 W\n0.333299 0.666595 0.470664 W\n0.666751 0.333503 0.658007 W\n0.333469 0.666940 0.698891 Se\n0.333366 0.666734 0.617016 Se\n0.666563 0.333125 0.056573 S\n0.666670 0.333338 0.131165 S\n",
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{
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"created_at": "2022-09-04T14:38:46.001415Z",
"updated_at": "2022-09-04T14:38:46.001439Z",
"structure_string": "Li2 Fe2 P2 H4 O10\n1.0\n4.793963 -0.168261 0.006898\n-0.186947 5.247021 -1.983614\n0.040376 -0.914026 8.851985\nLi Fe P H O\n2 2 2 4 10\ndirect\n0.062821 0.078700 0.370604 Li\n0.581344 0.399713 0.604591 Li\n0.512567 0.511174 0.013062 Fe\n0.011816 -0.013883 0.975367 Fe\n0.589787 0.160288 0.211930 P\n0.082978 0.348118 0.773187 P\n0.007736 0.557365 0.213485 H\n0.493499 0.805475 0.807998 H\n0.657889 -0.021717 0.732486 H\n0.253516 0.630890 0.340164 H\n0.210839 0.643658 0.880936 O\n0.270083 0.153314 0.202042 O\n0.760490 0.332397 0.778318 O\n0.710341 0.263303 0.388734 O\n0.197163 0.241328 0.596882 O\n0.668447 0.817437 0.750979 O\n0.172506 0.688572 0.262572 O\n0.723441 0.326129 0.121556 O\n0.202034 0.202585 0.872867 O\n0.701899 0.875147 0.102237 O\n",
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{
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"updated_at": "2022-09-04T14:38:46.573600Z",
"structure_string": "Na1 Dy3 Ti2 Sb2 O14\n1.0\n6.312309 0.002006 3.551793\n2.051147 5.969761 3.551793\n0.003888 0.002776 7.196117\nNa Dy Ti Sb O\n1 3 2 2 14\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Dy\n0.500000 0.000000 -0.000000 Dy\n0.000000 0.500000 -0.000000 Dy\n0.500000 0.500001 0.499999 Ti\n0.500000 0.500000 -0.000001 Ti\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000001 0.500000 Sb\n0.421209 0.825836 0.420094 O\n0.823547 0.436678 0.826142 O\n0.436677 0.823548 0.826142 O\n0.825836 0.421209 0.420094 O\n0.831821 0.831821 0.424878 O\n0.428600 0.428600 0.819162 O\n0.174165 0.578792 0.579905 O\n0.176453 0.563323 0.173857 O\n0.563323 0.176454 0.173857 O\n0.867534 0.867534 0.870448 O\n0.168179 0.168180 0.575121 O\n0.571401 0.571401 0.180837 O\n0.578792 0.174165 0.579905 O\n0.132467 0.132467 0.129550 O\n",
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{
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"created_at": "2022-09-04T14:38:43.013042Z",
"updated_at": "2022-09-04T14:38:43.013068Z",
"structure_string": "H3 C6 S2 N1 O1\n1.0\n4.559346 0.050744 0.192501\n0.445855 4.708872 1.206999\n0.053595 0.067481 7.411773\nH C S N O\n3 6 2 1 1\ndirect\n0.653417 0.788034 0.732527 H\n0.652046 0.856392 0.368292 H\n0.748933 0.483466 0.090223 H\n0.794599 0.655441 0.658660 C\n0.793502 0.692808 0.462832 C\n0.003740 0.503881 0.403907 C\n0.001995 0.435022 0.747235 C\n0.140098 0.472707 0.223638 C\n0.104855 0.331996 0.935843 C\n0.197552 0.277678 0.587716 S\n0.374110 0.066384 0.984891 S\n0.976447 0.459229 0.075666 N\n0.414323 0.441426 0.218583 O\n",
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{
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"created_at": "2022-09-04T14:38:31.932221Z",
"updated_at": "2022-09-04T14:38:31.932230Z",
"structure_string": "K6 Be2 P2 C2 O14\n1.0\n0.000000 5.275826 0.021828\n8.063250 0.000000 0.000000\n0.000000 -0.665200 -8.970031\nK Be P C O\n6 2 2 2 14\ndirect\n0.203101 0.750000 0.079916 K\n0.737282 0.982398 0.296514 K\n0.737282 0.517602 0.296514 K\n0.262719 0.482398 0.703486 K\n0.262719 0.017602 0.703486 K\n0.796900 0.250000 0.920083 K\n0.211098 0.250000 0.372690 Be\n0.788903 0.750000 0.627310 Be\n0.736669 0.250000 0.561880 P\n0.263331 0.750000 0.438119 P\n0.341136 0.250000 0.101862 C\n0.658865 0.750000 0.898138 C\n0.428547 0.750000 0.844179 O\n0.758783 0.091311 0.655461 O\n0.758783 0.408689 0.655461 O\n0.471624 0.250000 0.468739 O\n0.046071 0.750000 0.548856 O\n0.953930 0.250000 0.451144 O\n0.718929 0.750000 0.040519 O\n0.241218 0.591311 0.344539 O\n0.241218 0.908689 0.344539 O\n0.571454 0.250000 0.155820 O\n0.156893 0.250000 0.195004 O\n0.843107 0.750000 0.804996 O\n0.528376 0.750000 0.531261 O\n0.281072 0.250000 0.959481 O\n",
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{
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"updated_at": "2022-09-04T14:38:35.350710Z",
"structure_string": "Li4 Fe2 Sn2 P4 O16\n1.0\n0.000000 4.818152 0.405264\n5.887774 0.000000 0.000000\n0.000000 -1.038612 -12.029908\nLi Fe Sn 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\n-0.052799 0.750000 0.313138 Fe\n0.052799 0.250000 0.686862 Fe\n0.440885 0.250000 0.216355 Sn\n0.559115 0.750000 0.783646 Sn\n0.406533 0.250000 0.898551 P\n0.942417 0.750000 0.579987 P\n0.057583 0.250000 0.420014 P\n0.593467 0.750000 0.101450 P\n0.272856 0.042732 0.823942 O\n0.272856 0.457267 0.823942 O\n0.833613 0.534863 0.635545 O\n0.833613 0.965136 0.635545 O\n0.263852 0.750000 0.589842 O\n0.225998 0.250000 0.542492 O\n0.774002 0.750000 0.457509 O\n0.274315 0.750000 0.082417 O\n0.166387 0.034863 0.364455 O\n0.166387 0.465137 0.364455 O\n0.727144 0.542732 0.176058 O\n0.727144 0.957267 0.176058 O\n0.725685 0.250000 0.917584 O\n0.284684 0.250000 0.008803 O\n0.736148 0.250000 0.410158 O\n0.715316 0.750000 0.991197 O\n",
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{
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"structure_string": "H5 C8 S1 N1 O1\n1.0\n4.259888 -0.019871 0.251570\n1.458754 5.433413 0.863794\n-0.155274 0.040506 7.559378\nH C S N O\n5 8 1 1 1\ndirect\n0.728304 0.059924 0.578035 H\n0.202150 0.426454 0.954413 H\n0.191958 0.919745 0.310747 H\n0.241813 0.805838 0.643439 H\n0.636796 0.165184 0.247395 H\n0.327397 0.667230 0.555317 C\n0.298880 0.730514 0.370711 C\n0.499586 0.428169 0.628302 C\n0.422102 0.551879 0.259058 C\n0.630017 0.395087 0.811475 C\n0.485957 0.618976 0.067358 C\n0.603636 0.245829 0.518465 C\n0.552809 0.304917 0.334757 C\n0.666808 0.841379 0.000781 S\n0.418688 0.476943 0.948467 N\n0.924047 0.309246 0.840390 O\n",
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"id": "jvasp-112659",
"created_at": "2022-09-04T14:38:43.041342Z",
"updated_at": "2022-09-04T14:38:43.041367Z",
"structure_string": "Na2 La2 Sc2 Nb2 O12\n1.0\n5.675018 -0.005735 0.017210\n-0.070645 5.674581 0.017210\n-0.014149 -0.014311 8.066239\nNa La Sc Nb O\n2 2 2 2 12\ndirect\n0.746940 0.253061 0.000000 Na\n0.253061 0.746939 0.000000 Na\n0.745760 0.254242 0.500000 La\n0.254241 0.745759 0.500000 La\n0.751789 0.751789 0.245465 Sc\n0.248212 0.248212 0.754535 Sc\n0.749118 0.749118 0.764808 Nb\n0.250883 0.250883 0.235192 Nb\n0.314801 0.314801 0.498744 O\n0.685200 0.685199 0.501257 O\n0.995111 0.995111 0.681090 O\n0.004890 0.004890 0.318911 O\n0.188206 0.188206 0.006409 O\n0.004035 0.492999 0.277688 O\n0.995966 0.507001 0.722312 O\n0.507001 0.995966 0.722312 O\n0.493700 0.493700 0.198132 O\n0.493000 0.004035 0.277688 O\n0.811795 0.811795 0.993591 O\n0.506301 0.506301 0.801868 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"La",
"Sc",
"Nb",
"O"
],
"chemical_system": "La-Na-Nb-O-Sc",
"density": 5.059795766637225,
"density_atomic": 0.0769943137027567,
"volume": 259.7594424597608,
"volume_molar": 7.821539631159001,
"formula_full": "Na2 La2 Sc2 Nb2 O12",
"formula_reduced": "NaLaScNbO6",
"formula_anonymous": "ABCDE6",
"energy_above_hull": 2.518603965,
"spacegroup": 12
}
]
}