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{
"id": "jvasp-2982",
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"structure_string": "Nd2 Zn2 P2 O2\n1.0\n3.935179 0.003891 9.916429\n1.898854 3.446737 9.916429\n0.006580 0.003891 10.668698\nNd Zn P O\n2 2 2 2\ndirect\n0.618743 0.618743 0.618744 Nd\n0.381256 0.381257 0.381257 Nd\n0.196458 0.196458 0.196459 Zn\n0.803541 0.803542 0.803542 Zn\n0.113947 0.113947 0.113947 P\n0.886052 0.886053 0.886054 P\n0.694916 0.694917 0.694917 O\n0.305083 0.305083 0.305084 O\n",
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{
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{
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"updated_at": "2022-09-04T14:38:14.496466Z",
"structure_string": "Ni2 Bi2 As2 O10\n1.0\n5.254777 0.028328 -0.012453\n-0.660706 6.740117 0.013581\n-2.048550 -2.716409 5.956605\nNi Bi As O\n2 2 2 10\ndirect\n0.831612 0.363139 0.739934 Ni\n0.168388 0.636862 0.260068 Ni\n0.413071 0.233042 0.971591 Bi\n0.586929 0.766959 0.028410 Bi\n0.843734 0.812323 0.611803 As\n0.156266 0.187678 0.388198 As\n0.774163 0.499317 0.050383 O\n0.270744 0.355292 0.277437 O\n0.729256 0.644709 0.722564 O\n0.579131 0.777547 0.371370 O\n0.084016 0.916243 0.195520 O\n0.856022 0.235751 0.425193 O\n0.225838 0.500684 0.949618 O\n0.915985 0.083758 0.804481 O\n0.420870 0.222454 0.628631 O\n0.143979 0.764250 0.574808 O\n",
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{
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"updated_at": "2022-09-04T14:37:03.945505Z",
"structure_string": "Ni1 C2 S2 N2\n1.0\n3.645291 0.000000 0.000000\n-1.822645 5.028556 -1.317319\n0.000000 0.191164 5.967394\nNi C S N\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.241690 0.483380 0.785040 C\n0.758309 0.516621 0.214959 C\n0.610446 0.220894 0.269095 S\n0.389552 0.779106 0.730904 S\n0.138208 0.276417 0.833878 N\n0.861790 0.723583 0.166121 N\n",
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{
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"created_at": "2022-09-04T14:35:53.534659Z",
"updated_at": "2022-09-04T14:35:53.534678Z",
"structure_string": "Ni1 C2 S2 N2\n1.0\n3.645291 0.000000 0.000000\n-1.822645 5.028556 -1.317319\n0.000000 0.191164 5.967394\nNi C S N\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.241690 0.483380 0.785040 C\n0.758309 0.516621 0.214959 C\n0.610446 0.220894 0.269095 S\n0.389552 0.779106 0.730904 S\n0.138208 0.276417 0.833878 N\n0.861790 0.723583 0.166121 N\n",
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{
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"updated_at": "2022-09-04T14:37:52.294000Z",
"structure_string": "Ni2 H40 C16 N20\n1.0\n6.251049 0.000000 -0.847623\n0.000000 8.962333 0.000000\n-0.133913 0.000000 11.040738\nNi H C N\n2 40 16 20\ndirect\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.816555 0.913867 0.449649 H\n0.841678 0.698384 0.709691 H\n0.931546 0.412483 0.312517 H\n0.195527 0.660600 0.535672 H\n0.128415 0.013262 0.731493 H\n0.068455 0.912483 0.187483 H\n0.158322 0.301616 0.290310 H\n0.849678 0.783309 0.962335 H\n0.150323 0.283309 0.537665 H\n0.971181 0.159969 0.443511 H\n0.028820 0.659969 0.056489 H\n0.971181 0.340031 0.943511 H\n0.183446 0.086133 0.550351 H\n0.816555 0.586132 0.949649 H\n0.931546 0.087516 0.812518 H\n0.486555 0.815872 0.579811 H\n0.612583 0.081379 0.802789 H\n0.195527 0.839399 0.035671 H\n0.841678 0.801616 0.209691 H\n0.513446 0.315872 0.920189 H\n0.871585 0.513262 0.768508 H\n0.349471 0.467389 0.874420 H\n0.349471 0.032611 0.374420 H\n0.612583 0.418621 0.302789 H\n0.068455 0.587516 0.687483 H\n0.804474 0.160601 0.964329 H\n0.650529 0.532611 0.125580 H\n0.158323 0.198384 0.790310 H\n0.183446 0.413867 0.050351 H\n0.513446 0.184128 0.420189 H\n0.804473 0.339399 0.464329 H\n0.387418 0.581379 0.697211 H\n0.128415 0.486738 0.231493 H\n0.387418 0.918621 0.197211 H\n0.871585 0.986737 0.268508 H\n0.486554 0.684128 0.079811 H\n0.028820 0.840031 0.556489 H\n0.650530 0.967389 0.625580 H\n0.150323 0.216690 0.037665 H\n0.849678 0.716690 0.462335 H\n0.041840 0.385299 0.248481 C\n0.935940 0.824504 0.465152 C\n0.935940 0.675495 0.965152 C\n0.235843 0.771680 0.869934 C\n0.235842 0.728319 0.369934 C\n0.531343 0.109524 0.245884 C\n0.064061 0.324504 0.034848 C\n0.764158 0.271680 0.630066 C\n0.958161 0.885299 0.251520 C\n0.468658 0.609524 0.254116 C\n0.531343 0.390476 0.745884 C\n0.041840 0.114701 0.748481 C\n0.958161 0.614701 0.751520 C\n0.468658 0.890475 0.754116 C\n0.064061 0.175495 0.534849 C\n0.764158 0.228320 0.130066 C\n0.926049 0.165659 0.630717 N\n0.329651 0.778226 0.767701 N\n0.455333 0.489300 0.661752 N\n0.073951 0.834340 0.369284 N\n0.670350 0.221773 0.232299 N\n0.329650 0.721773 0.267701 N\n0.709569 0.354562 0.530293 N\n0.709569 0.145438 0.030293 N\n0.455333 0.010699 0.161751 N\n0.520951 0.595660 0.137399 N\n0.073952 0.665659 0.869284 N\n0.290431 0.645437 0.469708 N\n0.290432 0.854562 0.969708 N\n0.544668 0.989300 0.838249 N\n0.479049 0.404340 0.862602 N\n0.670350 0.278226 0.732300 N\n0.544667 0.510699 0.338249 N\n0.520952 0.904340 0.637399 N\n0.479049 0.095660 0.362601 N\n0.926049 0.334341 0.130717 N\n",
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},
{
"id": "jvasp-55815",
"created_at": "2022-09-04T14:38:07.580599Z",
"updated_at": "2022-09-04T14:38:07.580610Z",
"structure_string": "Ni1 H12 Cl2 O6\n1.0\n5.555196 0.031289 2.750540\n1.166300 5.431475 2.750540\n0.071257 0.057912 6.484143\nNi H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.199152 0.582109 0.280543 H\n0.417890 0.800848 0.719456 H\n0.800850 0.417890 0.719455 H\n0.674744 0.210090 0.767144 H\n0.789910 0.325258 0.232855 H\n0.731882 0.731880 0.841974 H\n0.210091 0.674741 0.767144 H\n0.181086 0.181086 0.452747 H\n0.818915 0.818915 0.547252 H\n0.268121 0.268119 0.158024 H\n0.325259 0.789909 0.232854 H\n0.582111 0.199151 0.280543 H\n0.276199 0.276198 0.826855 Cl\n0.723803 0.723801 0.173145 Cl\n0.715624 0.715621 0.704044 O\n0.284378 0.284376 0.295957 O\n0.834062 0.239093 0.739219 O\n0.760908 0.165939 0.260779 O\n0.239094 0.834060 0.739220 O\n0.165940 0.760906 0.260779 O\n",
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{
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"structure_string": "Ni1 H12 Cl2 O6\n1.0\n5.556073 0.030858 2.750520\n1.166058 5.432422 2.750520\n0.072798 0.059165 6.481004\nNi H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.199330 0.582253 0.280484 H\n0.417746 0.800669 0.719515 H\n0.800670 0.417746 0.719514 H\n0.674907 0.209815 0.766980 H\n0.790183 0.325094 0.233020 H\n0.731519 0.731518 0.842384 H\n0.209816 0.674905 0.766980 H\n0.181350 0.181351 0.452507 H\n0.818650 0.818651 0.547491 H\n0.268482 0.268481 0.157614 H\n0.325094 0.790184 0.233019 H\n0.582253 0.199330 0.280485 H\n0.276213 0.276212 0.826696 Cl\n0.723787 0.723787 0.173305 Cl\n0.715312 0.715310 0.704338 O\n0.284689 0.284688 0.295663 O\n0.834106 0.238999 0.739088 O\n0.761001 0.165894 0.260910 O\n0.239000 0.834105 0.739088 O\n0.165894 0.761000 0.260910 O\n",
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"structure_string": "Ni2 H4 S2 O10\n1.0\n3.005952 3.835710 -1.559183\n-3.005952 3.835710 1.559183\n0.038447 0.000000 7.381810\nNi H S O\n2 4 2 10\ndirect\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.429708 0.156732 0.797249 H\n0.156732 0.429707 0.702751 H\n0.570292 0.843268 0.202751 H\n0.843268 0.570292 0.297249 H\n0.841141 0.841140 0.750000 S\n0.158859 0.158859 0.250000 S\n0.384070 0.161345 0.158869 O\n0.161345 0.384069 0.341131 O\n0.615931 0.838655 0.841131 O\n0.838655 0.615930 0.658869 O\n0.120737 0.779079 0.908538 O\n0.879263 0.220920 0.091463 O\n0.779080 0.120737 0.591463 O\n0.368765 0.368765 0.750000 O\n0.220921 0.879263 0.408538 O\n0.631235 0.631235 0.250000 O\n",
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{
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{
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"structure_string": "Ni2 H4 Se2 O10\n1.0\n5.059000 -0.039829 -1.610594\n-1.291343 4.891574 -1.610594\n-0.009740 -0.012543 7.555105\nNi H Se O\n2 4 2 10\ndirect\n0.000000 0.000000 0.500000 Ni\n0.500000 0.499999 0.000000 Ni\n0.632126 0.031198 0.199372 H\n0.468802 0.867873 0.300630 H\n0.367874 0.968801 0.800630 H\n0.531198 0.132126 0.699372 H\n0.913845 0.586155 0.750001 Se\n0.086155 0.413845 0.250000 Se\n0.195470 0.293653 0.432011 O\n0.809473 0.239540 0.652069 O\n0.739541 0.309473 0.152069 O\n0.190527 0.760459 0.347932 O\n0.375576 0.124424 0.750001 O\n0.624424 0.875575 0.250001 O\n0.793654 0.695469 0.932012 O\n0.804531 0.706346 0.567991 O\n0.206347 0.304530 0.067990 O\n0.260460 0.690527 0.847933 O\n",
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{
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"created_at": "2022-09-04T14:38:49.392289Z",
"updated_at": "2022-09-04T14:38:49.392322Z",
"structure_string": "Ni4 Hg4 O2 F12\n1.0\n7.379820 -0.000000 0.000000\n-3.689909 5.218321 -3.689910\n-0.000000 -0.000000 7.379820\nNi Hg O F\n4 4 2 12\ndirect\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 -0.000000 Ni\n0.500000 0.000000 0.500000 Hg\n-0.000000 0.500000 0.500000 Hg\n-0.000000 0.500000 -0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.125000 0.750000 0.375000 O\n0.875000 0.250000 0.625000 O\n0.177731 0.855464 0.927731 F\n0.177731 0.250000 0.927731 F\n0.572268 0.250000 0.322268 F\n0.572268 0.644536 0.322268 F\n0.822269 0.144536 0.072268 F\n0.572268 0.250000 0.927731 F\n0.822268 0.750000 0.677731 F\n0.822268 0.750000 0.072268 F\n0.427731 0.750000 0.677731 F\n0.427731 0.750000 0.072268 F\n0.427731 0.355464 0.677731 F\n0.177731 0.250000 0.322268 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ni",
"Hg",
"O",
"F"
],
"chemical_system": "F-Hg-Ni-O",
"density": 7.578873533293339,
"density_atomic": 0.07741058540267837,
"volume": 284.1988584062408,
"volume_molar": 7.779479677971324,
"formula_full": "Ni4 Hg4 O2 F12",
"formula_reduced": "Ni2Hg2OF6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 0.0,
"spacegroup": 227
}
]
}