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{
"id": "jvasp-35167",
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"updated_at": "2022-09-04T14:38:16.347801Z",
"structure_string": "Li6 B2 P4 O16\n1.0\n5.165571 -0.009315 0.018572\n-0.022772 7.436162 0.001462\n-2.059691 -1.500513 7.317206\nLi B P O\n6 2 4 16\ndirect\n0.223922 0.865171 0.694319 Li\n0.776079 0.134829 0.305681 Li\n0.324564 0.514478 0.853247 Li\n0.675436 0.485523 0.146753 Li\n0.857290 0.472096 0.607167 Li\n0.142710 0.527905 0.392833 Li\n0.741456 0.040261 0.769775 B\n0.258545 0.959740 0.230225 B\n0.119622 0.252787 0.056009 P\n0.880378 0.747214 0.943991 P\n0.368395 0.214727 0.547117 P\n0.631605 0.785274 0.452883 P\n0.177561 0.063327 0.391747 O\n0.822440 0.936673 0.608253 O\n0.312232 0.407195 0.059080 O\n0.687769 0.592806 0.940920 O\n0.283630 0.081609 0.105923 O\n0.716371 0.918391 0.894077 O\n0.199356 0.371239 0.600519 O\n0.055829 0.810256 0.146224 O\n0.943103 0.307958 0.186600 O\n0.056897 0.692043 0.813400 O\n0.468422 0.111254 0.711990 O\n0.531578 0.888747 0.288009 O\n0.398416 0.725584 0.517788 O\n0.944171 0.189744 0.853776 O\n0.800645 0.628762 0.399481 O\n0.601584 0.274416 0.482212 O\n",
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{
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"structure_string": "Mo3 W1 Se2 S6\n1.0\n3.225722 -0.000001 0.000000\n-1.612862 2.793461 0.002588\n-0.000001 -0.024961 25.322881\nMo W Se S\n3 1 2 6\ndirect\n0.333090 0.666179 0.005563 Mo\n0.333844 0.667686 0.495914 Mo\n0.666609 0.333220 0.250762 Mo\n0.666460 0.332921 0.750677 W\n0.333133 0.666266 0.818646 Se\n0.333110 0.666220 0.682709 Se\n0.333289 0.666582 0.312197 S\n0.666410 0.332820 -0.055895 S\n0.667169 0.334339 0.434484 S\n0.666443 0.332885 0.066995 S\n0.667191 0.334379 0.557370 S\n0.333252 0.666506 0.189327 S\n",
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"density_atomic": 0.05258940587185711,
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"formula_full": "Mo3 W1 Se2 S6",
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{
"id": "jvasp-28806",
"created_at": "2022-09-04T14:38:16.343535Z",
"updated_at": "2022-09-04T14:38:16.343551Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.312359 0.000000 0.000000\n-1.656179 2.868666 0.000095\n0.000000 0.001265 37.996146\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333322 0.666645 0.708020 Te\n0.333385 0.666770 0.606866 Te\n0.333313 0.666626 0.093945 Mo\n0.333315 0.666630 0.469668 Mo\n0.666690 0.333379 0.281805 Mo\n0.666680 0.333359 0.657541 W\n0.333338 0.666678 0.325906 Se\n0.333380 0.666762 0.237701 Se\n0.666659 0.333316 0.053855 S\n0.666657 0.333312 0.429496 S\n0.666628 0.333255 0.134136 S\n0.666634 0.333266 0.509809 S\n",
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"elements": [
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],
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"density_atomic": 0.03323719096090119,
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"formula_full": "Te2 Mo3 W1 Se2 S4",
"formula_reduced": "Te2Mo3W(SeS2)2",
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{
"id": "jvasp-20557",
"created_at": "2022-09-04T14:38:16.338421Z",
"updated_at": "2022-09-04T14:38:16.338446Z",
"structure_string": "Ho2 Zn4\n1.0\n4.082605 -0.000000 1.751083\n1.878959 5.142017 1.254041\n0.007912 -0.010557 5.616340\nHo Zn\n2 4\ndirect\n0.524886 0.725115 0.225114 Ho\n0.475115 0.274885 0.774885 Ho\n0.833962 0.703312 0.628765 Zn\n0.166039 0.296688 0.371234 Zn\n0.833962 0.128766 0.203311 Zn\n0.166039 0.871234 0.796688 Zn\n",
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],
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"formula_full": "Ho2 Zn4",
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{
"id": "jvasp-36950",
"created_at": "2022-09-04T14:38:16.335979Z",
"updated_at": "2022-09-04T14:38:16.336008Z",
"structure_string": "Ca2 Tc2 O6\n1.0\n4.751714 -0.018939 2.630232\n1.541726 4.494528 2.630119\n-0.026345 -0.018878 5.430749\nCa Tc O\n2 2 6\ndirect\n0.255762 0.255758 0.255758 Ca\n0.755756 0.755760 0.755762 Ca\n0.005696 0.005697 0.005696 Tc\n0.505694 0.505695 0.505694 Tc\n0.255686 0.836791 0.674586 O\n0.836789 0.674590 0.255641 O\n0.674615 0.255661 0.836780 O\n0.174593 0.336792 0.755686 O\n0.755638 0.174591 0.336798 O\n0.336766 0.755669 0.174602 O\n",
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"volume": 116.61364211818173,
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{
"id": "jvasp-110279",
"created_at": "2022-09-04T14:38:16.335123Z",
"updated_at": "2022-09-04T14:38:16.335151Z",
"structure_string": "Bi2 Te4 Pb1\n1.0\n4.449321 0.007022 13.827604\n2.175713 3.881079 13.827604\n0.011965 0.007022 14.525803\nBi Te Pb\n2 4 1\ndirect\n0.428648 0.428648 0.428648 Bi\n0.000507 0.000507 0.000507 Bi\n0.862946 0.862945 0.862945 Te\n0.134681 0.134681 0.134681 Te\n0.712359 0.712358 0.712358 Te\n0.292758 0.292757 0.292757 Te\n0.568102 0.568101 0.568102 Pb\n",
"nsites": 7,
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"volume": 249.7503449641222,
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},
{
"id": "jvasp-43016",
"created_at": "2022-09-04T14:38:16.332393Z",
"updated_at": "2022-09-04T14:38:16.332417Z",
"structure_string": "Li2 Fe2 Ni2 O8\n1.0\n5.742663 0.000000 0.000000\n2.871331 4.949848 0.083718\n2.871331 1.728880 4.638856\nLi Fe Ni O\n2 2 2 8\ndirect\n0.123170 0.126830 0.126830 Li\n0.876829 0.873170 0.873171 Li\n0.500000 -0.000000 0.500000 Fe\n0.499999 0.500000 0.000000 Fe\n-0.000000 0.500000 0.500001 Ni\n0.499999 0.500000 0.500001 Ni\n0.264127 0.262762 0.262763 O\n0.267874 0.253887 0.710364 O\n0.267874 0.710363 0.253888 O\n0.710348 0.262762 0.262763 O\n0.289651 0.737238 0.737239 O\n0.732124 0.746113 0.289637 O\n0.732124 0.289636 0.746114 O\n0.735872 0.737238 0.737239 O\n",
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{
"id": "jvasp-109643",
"created_at": "2022-09-04T14:38:16.327508Z",
"updated_at": "2022-09-04T14:38:16.327534Z",
"structure_string": "Co1 Ag1 F3\n1.0\n4.007290 -0.000000 0.000000\n0.000000 4.007290 0.000000\n-0.000000 -0.000000 4.007290\nCo Ag F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 -0.000000 F\n-0.000000 0.500000 -0.000000 F\n0.000000 0.000000 0.500000 F\n",
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{
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"updated_at": "2022-09-04T14:38:16.327169Z",
"structure_string": "K2 Hf1 F6\n1.0\n3.217477 -5.572835 0.000000\n3.217477 5.572835 0.000000\n0.000000 0.000000 3.454098\nK Hf F\n2 1 6\ndirect\n0.666667 0.333334 0.500000 K\n0.333334 0.666667 0.500000 K\n0.000000 0.000000 0.000000 Hf\n0.781940 0.000001 0.500000 F\n0.218060 0.218060 0.500000 F\n0.000001 0.781940 0.500000 F\n0.000000 0.323531 0.000000 F\n0.676470 0.676470 0.000000 F\n0.323531 0.000000 0.000000 F\n",
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{
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"created_at": "2022-09-04T14:38:16.321365Z",
"updated_at": "2022-09-04T14:38:16.321375Z",
"structure_string": "Ce3 P3 O12\n1.0\n3.582825 -6.205634 0.000000\n3.582825 6.205634 -0.000000\n-0.000000 0.000000 6.464935\nCe P O\n3 3 12\ndirect\n0.000001 0.500000 0.666667 Ce\n0.500001 0.500001 0.333333 Ce\n0.500000 0.000001 0.000000 Ce\n0.000001 0.500000 0.166667 P\n0.500001 0.500001 0.833334 P\n0.500000 0.000001 0.500000 P\n0.862692 0.308864 0.019900 O\n0.137310 0.691138 0.019900 O\n0.308863 0.446172 0.686566 O\n0.446172 0.137309 0.353233 O\n0.553829 0.691138 0.980101 O\n0.862692 0.553830 0.313434 O\n0.137309 0.446172 0.313434 O\n0.691138 0.553829 0.686566 O\n0.691138 0.137310 0.646767 O\n0.446172 0.308863 0.980101 O\n0.553830 0.862692 0.353233 O\n0.308864 0.862692 0.646767 O\n",
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{
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"updated_at": "2022-09-04T14:38:16.317475Z",
"structure_string": "Cu2 Te2\n1.0\n3.246043 0.000000 0.000000\n0.000000 4.033626 0.000000\n0.000000 0.000000 7.085243\nCu Te\n2 2\ndirect\n0.000000 0.500000 0.459847 Cu\n0.500000 0.000000 0.540152 Cu\n0.000000 0.000000 0.224363 Te\n0.500000 0.500000 0.775637 Te\n",
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{
"id": "jvasp-36870",
"created_at": "2022-09-04T14:38:16.311016Z",
"updated_at": "2022-09-04T14:38:16.311030Z",
"structure_string": "H12 C2 I2 N2\n1.0\n0.000000 5.013888 0.161707\n5.116281 0.000000 0.000000\n0.000000 -0.305702 -8.871762\nH C I N\n12 2 2 2\ndirect\n0.896097 0.250000 0.842252 H\n0.183761 0.925566 0.412581 H\n0.495216 0.750000 0.427007 H\n0.183761 0.574433 0.412581 H\n0.396745 0.585755 0.174706 H\n0.103904 0.750000 0.157747 H\n0.396745 0.914245 0.174706 H\n0.504785 0.250000 0.572992 H\n0.816240 0.425566 0.587418 H\n0.603256 0.085755 0.825294 H\n0.603256 0.414245 0.825294 H\n0.816240 0.074434 0.587418 H\n0.711095 0.250000 0.621982 C\n0.288906 0.750000 0.378017 C\n0.775794 0.250000 0.191061 I\n0.224207 0.750000 0.808939 I\n0.705947 0.250000 0.789291 N\n0.294054 0.750000 0.210708 N\n",
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"formula_full": "H12 C2 I2 N2",
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}