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{
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"structure_string": "Rb3 Ca3 C3 O9 F3\n1.0\n9.206186 0.000000 0.000000\n-4.603093 7.972855 0.000000\n0.000000 0.000000 4.443823\nRb Ca C O F\n3 3 3 9 3\ndirect\n-0.000003 0.718495 0.000000 Rb\n0.281500 0.281505 0.000000 Rb\n0.718490 0.000000 0.000000 Rb\n0.612641 0.612646 0.500000 Ca\n0.387350 0.000000 0.500000 Ca\n-0.000006 0.387352 0.500000 Ca\n0.333328 0.666665 0.500000 C\n-0.000005 0.000000 0.500000 C\n0.666665 0.333334 0.500000 C\n0.795042 0.484522 0.500000 O\n0.515476 0.310527 0.500000 O\n0.689467 0.204952 0.500000 O\n0.310518 0.515476 0.500000 O\n0.140475 0.000000 0.500000 O\n0.484515 0.795047 0.500000 O\n-0.000001 0.140481 0.500000 O\n0.859518 0.859518 0.500000 O\n0.204949 0.689473 0.500000 O\n0.385212 0.000000 0.000000 F\n0.614777 0.614787 0.000000 F\n0.999990 0.385212 0.000000 F\n",
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{
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"structure_string": "H6 Pb1 C1 Br3 N1\n1.0\n5.959283 0.000191 0.114473\n0.000187 5.902963 -0.000272\n0.114993 -0.000266 6.020397\nH Pb C Br N\n6 1 1 3 1\ndirect\n0.943208 0.999908 0.768066 H\n0.813533 0.152762 -0.002797 H\n0.813505 0.847178 -0.002771 H\n0.221456 0.142931 0.020897 H\n0.221445 0.856909 0.020903 H\n0.104300 0.999957 0.234232 H\n0.479531 0.499954 0.490891 Pb\n0.907636 -0.000054 0.948020 C\n0.435197 0.499934 0.986900 Br\n0.442577 -0.000051 0.526989 Br\n0.969635 0.499931 0.441803 Br\n0.125954 0.999935 0.062655 N\n",
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{
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"updated_at": "2022-09-04T14:38:33.512511Z",
"structure_string": "Ba2 Fe4 P4 O14 F4\n1.0\n4.587583 0.000000 0.000000\n0.000000 6.929157 0.000000\n0.000000 0.000000 11.844402\nBa Fe P O F\n2 4 4 14 4\ndirect\n0.381628 0.000000 0.000000 Ba\n0.618372 0.500000 0.500000 Ba\n0.000000 0.750000 0.750000 Fe\n0.000000 0.250000 0.750000 Fe\n0.000000 0.250000 0.250000 Fe\n0.000000 0.750000 0.250000 Fe\n0.512426 0.000000 0.374871 P\n0.487574 0.500000 0.874871 P\n0.512426 0.000000 0.625129 P\n0.487574 0.500000 0.125129 P\n0.249347 0.000000 0.704195 O\n0.750652 0.500000 0.795805 O\n0.367339 0.000000 0.500000 O\n0.632660 0.500000 0.000000 O\n0.306432 0.684128 0.865838 O\n0.306432 0.315872 0.134162 O\n0.693567 0.184128 0.365838 O\n0.306432 0.315872 0.865838 O\n0.249347 0.000000 0.295805 O\n0.693567 0.815872 0.365838 O\n0.693567 0.815872 0.634162 O\n0.306432 0.684128 0.134162 O\n0.750652 0.500000 0.204195 O\n0.693567 0.184128 0.634162 O\n0.864244 0.000000 0.864552 F\n0.135755 0.500000 0.635448 F\n0.135755 0.500000 0.364552 F\n0.864244 0.000000 0.135448 F\n",
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{
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"updated_at": "2022-09-04T14:38:33.453463Z",
"structure_string": "Sr2 Y1 Tl1 Ni2 O7\n1.0\n3.754579 0.000000 0.000000\n0.000000 3.754579 -0.000000\n0.000000 0.000000 12.234038\nSr Y Tl Ni O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.206314 Sr\n0.500000 0.500000 0.793686 Sr\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.356909 Ni\n0.000000 0.000000 0.643091 Ni\n0.000000 0.500000 0.381465 O\n0.500000 0.000000 0.381465 O\n0.000000 0.500000 0.618535 O\n0.500000 0.000000 0.618535 O\n0.000000 0.000000 0.183142 O\n0.000000 0.000000 0.816858 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "H5 Pb1 C1 I3 N2\n1.0\n6.485829 0.000000 -0.000000\n0.000001 6.309774 -0.000000\n0.000000 -0.000000 6.406172\nH Pb C I N\n5 1 1 3 2\ndirect\n0.500000 0.702377 0.500000 H\n0.809213 0.525516 0.500000 H\n0.697814 0.272378 0.500000 H\n0.302186 0.272378 0.500000 H\n0.190787 0.525516 0.500000 H\n-0.000000 0.945151 0.000000 Pb\n0.500001 0.529021 0.500000 C\n0.500000 0.958176 0.000000 I\n-0.000000 0.444192 0.000000 I\n-0.000000 0.926661 0.500000 I\n0.679605 0.433572 0.500000 N\n0.320393 0.433572 0.500000 N\n",
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{
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"updated_at": "2022-09-04T14:38:33.432699Z",
"structure_string": "Y2 Cr6 Se4 Cl2 O16\n1.0\n6.496835 0.000000 0.000000\n0.000000 7.004044 0.000000\n0.000000 0.000000 9.619688\nY Cr Se Cl O\n2 6 4 2 16\ndirect\n0.000000 0.731547 0.500000 Y\n0.500000 0.268452 0.000000 Y\n0.250000 0.000000 0.250000 Cr\n0.250000 0.000000 0.750000 Cr\n0.749999 0.000000 0.250000 Cr\n0.500000 0.789738 0.000000 Cr\n0.000000 0.210261 0.500000 Cr\n0.749999 0.000000 0.750000 Cr\n0.000000 0.415986 0.816883 Se\n0.500000 0.584014 0.683117 Se\n0.500000 0.584014 0.316883 Se\n0.000000 0.415986 0.183117 Se\n0.000000 0.852002 0.000000 Cl\n0.500000 0.147998 0.500000 Cl\n0.708557 0.738312 0.659250 O\n0.291442 0.738312 0.659250 O\n0.208558 0.261687 0.159250 O\n0.500000 -0.001450 0.863874 O\n0.000000 0.001450 0.636126 O\n0.791442 0.261687 0.159250 O\n0.708557 0.738312 0.340750 O\n0.000000 0.001450 0.363874 O\n0.791442 0.261687 0.840751 O\n0.208558 0.261687 0.840751 O\n0.291442 0.738312 0.340750 O\n0.500000 0.567459 0.865318 O\n0.000000 0.432540 0.365318 O\n0.500000 0.567459 0.134682 O\n0.500000 -0.001450 0.136126 O\n0.000000 0.432540 0.634683 O\n",
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{
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"created_at": "2022-09-04T14:38:33.372173Z",
"updated_at": "2022-09-04T14:38:33.372190Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.354267 0.000001 -0.000000\n-1.677133 2.904896 -0.000025\n0.000002 -0.000325 37.834534\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333355 0.666709 0.707819 Te\n0.333350 0.666699 0.607026 Te\n0.333314 0.666627 0.093917 Mo\n0.666698 0.333396 0.281767 Mo\n0.333313 0.666622 0.469612 W\n0.666684 0.333368 0.657570 W\n0.333359 0.666718 0.325860 Se\n0.666643 0.333283 0.050117 Se\n0.666647 0.333292 0.137959 Se\n0.333355 0.666708 0.237783 Se\n0.666644 0.333287 0.429352 S\n0.666647 0.333292 0.509964 S\n",
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{
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"updated_at": "2022-09-04T14:38:33.313596Z",
"structure_string": "Li4 V3 Ni3 Sb2 O16\n1.0\n5.840201 -0.000217 0.001083\n-2.919994 5.087607 0.009213\n-0.001800 -0.074620 9.690303\nLi V Ni Sb O\n4 3 3 2 16\ndirect\n0.339464 0.678955 0.104712 Li\n-0.000520 -0.001023 0.011852 Li\n0.997332 0.994686 0.508706 Li\n0.667668 0.335331 0.595023 Li\n0.173972 0.819939 0.784066 V\n0.645934 0.819928 0.784076 V\n0.825137 0.650301 0.278239 V\n0.343976 0.176164 0.287360 Ni\n0.832167 0.176166 0.287359 Ni\n0.172346 0.344713 0.788642 Ni\n0.329556 0.659129 0.503939 Sb\n0.661432 0.322884 0.011321 Sb\n0.831735 0.663498 0.898008 O\n0.322586 0.151434 0.903599 O\n0.682871 0.365761 0.395009 O\n0.971465 0.499343 0.150989 O\n0.527851 0.499339 0.150986 O\n0.157965 0.315946 0.409557 O\n0.493609 0.529494 0.656979 O\n0.483392 0.966797 0.655037 O\n0.669475 0.827720 0.402578 O\n0.991225 0.982473 0.200352 O\n0.991983 0.983991 0.700263 O\n0.343740 0.687518 0.902062 O\n0.520420 0.040867 0.158267 O\n0.158224 0.827720 0.402581 O\n0.035874 0.529494 0.656980 O\n0.828825 0.151430 0.903600 O\n",
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"structure_string": "Li2 Fe2 P4 H2 O16\n1.0\n0.000000 4.757690 0.011371\n7.998810 0.000000 0.000000\n0.000000 -1.858020 -7.194030\nLi Fe P H O\n2 2 4 2 16\ndirect\n0.856562 0.625515 0.396615 Li\n0.143438 0.125515 0.603385 Li\n0.252087 0.499274 0.764451 Fe\n0.747913 -0.000726 0.235549 Fe\n0.879446 0.648576 0.011504 P\n0.120554 0.148576 0.988496 P\n0.377080 0.847442 0.501151 P\n0.622920 0.347442 0.498849 P\n0.717134 0.985804 0.736695 H\n0.282866 0.485804 0.263305 H\n0.607330 0.827859 0.385193 O\n0.499652 0.446619 0.316210 O\n0.378887 0.048154 0.113312 O\n0.209759 0.325514 0.948400 O\n0.500348 0.946619 0.683790 O\n0.392670 0.327859 0.614807 O\n0.106333 0.665080 0.890561 O\n0.893667 0.165080 0.109439 O\n0.263891 0.677961 0.542395 O\n0.124676 0.963327 0.396479 O\n0.000278 0.553620 0.190830 O\n0.736109 0.177961 0.457606 O\n0.790241 0.825514 0.051600 O\n0.875324 0.463327 0.603521 O\n0.999722 0.053620 0.809170 O\n0.621113 0.548154 0.886688 O\n",
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{
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"structure_string": "Sr2 Y1 Tl1 V2 O7\n1.0\n3.850885 0.000773 0.000188\n-0.000798 3.851859 0.007263\n-0.000691 -0.024239 12.562099\nSr Y Tl V O\n2 1 1 2 7\ndirect\n0.499945 0.499955 0.807751 Sr\n0.499940 0.500060 0.192256 Sr\n0.500022 0.499983 0.499999 Y\n0.999904 0.000007 0.000002 Tl\n0.000008 0.000001 0.635078 V\n0.000001 -0.000030 0.364921 V\n0.000028 0.499997 0.616649 O\n0.500013 0.000012 0.616615 O\n0.000013 0.499974 0.383346 O\n0.500003 -0.000050 0.383382 O\n0.999984 -0.000008 0.786817 O\n0.999951 -0.000021 0.213181 O\n0.500180 0.500115 0.000004 O\n",
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{
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"created_at": "2022-09-04T14:38:46.821575Z",
"updated_at": "2022-09-04T14:38:46.821594Z",
"structure_string": "Li1 Mg1 H14 Cl3 O7\n1.0\n6.533274 0.020310 0.198452\n0.221460 6.532541 0.271010\n-0.010103 0.062750 6.742811\nLi Mg H Cl O\n1 1 14 3 7\ndirect\n0.568219 0.563998 0.582003 Li\n0.150978 0.154642 0.149390 Mg\n0.709917 0.874679 0.722629 H\n0.883342 0.702556 0.719237 H\n0.114807 0.792087 0.346085 H\n0.346922 0.122559 0.796050 H\n0.117154 0.378377 0.489048 H\n0.386965 0.499224 0.116313 H\n0.790981 0.367455 0.114234 H\n0.918873 0.803003 0.215562 H\n0.800548 0.230361 0.927537 H\n0.213896 0.927633 0.810069 H\n0.940941 0.220982 0.498472 H\n0.228175 0.512629 0.942790 H\n0.505298 0.931153 0.228422 H\n0.496445 0.112209 0.373931 H\n0.212619 0.648590 0.638374 Cl\n0.642078 0.628168 0.242973 Cl\n0.637574 0.206029 0.648926 Cl\n0.866078 0.251248 0.053902 O\n0.437645 0.065621 0.252135 O\n0.262893 0.437955 0.068188 O\n0.071597 0.253779 0.430133 O\n0.734223 0.725333 0.734118 O\n0.229035 0.061183 0.867620 O\n0.051954 0.865804 0.231112 O\n",
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{
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"created_at": "2022-09-04T14:38:33.342446Z",
"updated_at": "2022-09-04T14:38:33.342474Z",
"structure_string": "H12 Os1 N5 Cl3 O1\n1.0\n6.173289 0.034936 -2.653293\n-3.504761 5.556220 -1.412713\n0.022037 -0.034936 6.719299\nH Os N Cl O\n12 1 5 3 1\ndirect\n0.465277 0.132592 0.132592 H\n0.160190 0.394045 0.910763 H\n0.839811 0.750574 0.233857 H\n0.516718 0.910763 0.750574 H\n0.160190 0.910763 0.394046 H\n0.839811 0.233856 0.750574 H\n0.483283 0.233856 0.394046 H\n0.516718 0.750573 0.910764 H\n0.534723 0.667315 0.667316 H\n0.000000 0.667315 0.132592 H\n0.000000 0.132591 0.667315 H\n0.483283 0.394046 0.233857 H\n0.000000 0.029671 0.029671 Os\n0.000000 0.238108 0.238108 N\n0.591536 0.812595 0.812596 N\n0.000000 0.812595 0.221059 N\n0.000000 0.221058 0.812595 N\n0.408464 0.221059 0.221059 N\n0.000000 0.751146 0.751147 Cl\n0.500000 0.750702 0.250702 Cl\n0.500000 0.250701 0.750702 Cl\n0.000000 0.378869 0.378869 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"H",
"Os",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-Os",
"density": 2.837540506994869,
"density_atomic": 0.09524224502390874,
"volume": 230.98993513306328,
"volume_molar": 6.322972288702619,
"formula_full": "H12 Os1 N5 Cl3 O1",
"formula_reduced": "H12OsN5Cl3O",
"formula_anonymous": "ABC3D5E12",
"energy_above_hull": 3.7500434978409087,
"spacegroup": 107
}
]
}