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{
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{
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{
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{
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"structure_string": "Ca4 Mg2 Si4 O14\n1.0\n7.868724 0.000000 0.000000\n0.000000 7.868724 -0.000000\n0.000000 -0.000000 5.015291\nCa Mg Si O\n4 2 4 14\ndirect\n0.167711 0.332288 0.495221 Ca\n0.332288 0.832288 0.504779 Ca\n0.667711 0.167711 0.504779 Ca\n0.832288 0.667711 0.495221 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.641229 0.858770 0.068110 Si\n0.141230 0.641229 0.931890 Si\n0.358770 0.141230 0.068110 Si\n0.858770 0.358770 0.931890 Si\n0.500000 0.000000 0.186650 O\n0.000000 0.500000 0.813350 O\n0.641548 0.858452 0.745568 O\n0.858452 0.358452 0.254432 O\n0.082168 0.816122 0.780526 O\n0.183877 0.082168 0.219474 O\n0.316122 0.582168 0.780526 O\n0.917831 0.183877 0.780526 O\n0.582168 0.683877 0.219474 O\n0.417832 0.316122 0.219474 O\n0.141548 0.641548 0.254432 O\n0.683877 0.417832 0.780526 O\n0.816122 0.917831 0.219474 O\n0.358452 0.141548 0.745568 O\n",
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{
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"structure_string": "Se8 O16\n1.0\n4.566124 0.000000 0.000000\n0.000000 5.164127 0.000000\n0.000000 0.000000 14.671749\nSe O\n8 16\ndirect\n0.528514 0.500000 0.751762 Se\n0.950918 0.500000 0.003838 Se\n0.081476 0.000000 0.193604 Se\n0.330224 0.000000 0.940730 Se\n0.918523 0.000000 0.693604 Se\n0.669776 0.000000 0.440730 Se\n0.049081 0.500000 0.503838 Se\n0.471485 0.500000 0.251762 Se\n0.945417 0.748656 0.419348 O\n0.471326 0.000000 0.837118 O\n0.597070 0.500000 0.982673 O\n0.528673 0.000000 0.337118 O\n0.402929 0.500000 0.482673 O\n0.178765 0.500000 0.724356 O\n0.937115 0.000000 0.090519 O\n0.062884 0.000000 0.590519 O\n0.821234 0.500000 0.224355 O\n0.643227 0.749745 0.670103 O\n0.945417 0.251344 0.419348 O\n0.054582 0.748656 0.919348 O\n0.643227 0.250256 0.670103 O\n0.356772 0.250256 0.170103 O\n0.054582 0.251344 0.919348 O\n0.356772 0.749745 0.170103 O\n",
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{
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"created_at": "2022-09-04T14:37:10.936603Z",
"updated_at": "2022-09-04T14:37:10.936611Z",
"structure_string": "Hg8 P12 Br4\n1.0\n7.977397 -0.000000 0.000000\n-0.000000 8.123132 0.000000\n0.000000 0.000000 9.002573\nHg P Br\n8 12 4\ndirect\n0.898537 0.214023 0.672136 Hg\n0.601463 0.785977 0.672136 Hg\n0.101463 0.714022 0.827864 Hg\n0.398537 0.285977 0.827864 Hg\n0.898537 0.285977 0.172136 Hg\n0.398537 0.214023 0.327864 Hg\n0.101463 0.785977 0.327864 Hg\n0.601463 0.714022 0.172136 Hg\n0.578400 0.113491 0.988135 P\n0.750000 0.500000 0.321831 P\n0.750000 0.000000 0.821831 P\n0.250000 0.500000 0.678169 P\n0.250000 0.000000 0.178169 P\n0.078400 0.386509 0.511864 P\n0.421601 0.886509 0.011865 P\n0.921601 0.886509 0.988135 P\n0.921601 0.613491 0.488135 P\n0.578400 0.386509 0.488135 P\n0.078400 0.113491 0.011865 P\n0.421601 0.613491 0.511864 P\n0.750000 0.000000 0.387928 Br\n0.250000 0.500000 0.112071 Br\n0.750000 0.500000 0.887928 Br\n0.250000 0.000000 0.612071 Br\n",
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{
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"created_at": "2022-09-04T14:37:10.760561Z",
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"structure_string": "K6 B6 O12\n1.0\n7.271545 -0.058639 -2.767294\n-3.996481 6.075109 -2.767294\n-0.031921 -0.058639 7.780248\nK B O\n6 6 12\ndirect\n0.810728 0.250000 0.689272 K\n0.250000 0.689272 0.810729 K\n0.189272 0.750000 0.310729 K\n0.310728 0.189272 0.750000 K\n0.750000 0.310728 0.189272 K\n0.689272 0.810728 0.250001 K\n0.250000 0.363425 0.136576 B\n0.750000 0.636575 0.863426 B\n0.636575 0.863425 0.750001 B\n0.863424 0.750000 0.636576 B\n0.136575 0.250000 0.363425 B\n0.363425 0.136575 0.250000 B\n0.141792 0.358208 0.250000 O\n0.750000 0.533611 0.966390 O\n0.533611 0.966390 0.750001 O\n0.966389 0.750000 0.533611 O\n0.250000 0.466389 0.033611 O\n0.466389 0.033611 0.250000 O\n0.033611 0.250000 0.466390 O\n0.641791 0.750000 0.858209 O\n0.250000 0.141792 0.358209 O\n0.750000 0.858208 0.641793 O\n0.358208 0.250000 0.141792 O\n0.858208 0.641792 0.750001 O\n",
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{
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"structure_string": "Na2 Nb6 O16\n1.0\n6.258779 0.000000 3.485300\n2.106888 6.053634 3.578822\n0.011748 -0.008160 7.341200\nNa Nb O\n2 6 16\ndirect\n0.750000 -0.000000 -0.000000 Na\n0.250000 -0.000000 -0.000000 Na\n0.750001 0.500000 0.500000 Nb\n0.736213 0.011596 0.515976 Nb\n0.263788 0.988403 0.484023 Nb\n0.763787 0.484023 0.988403 Nb\n0.236213 0.515976 0.011596 Nb\n0.250000 0.500000 0.500000 Nb\n0.076681 0.529042 0.317597 O\n0.923320 0.470958 0.682403 O\n0.423320 0.682403 0.470958 O\n0.576681 0.317597 0.529042 O\n0.562345 0.440600 0.837556 O\n0.165805 0.818563 0.849829 O\n0.834196 0.181437 0.150171 O\n0.340502 0.162444 0.559399 O\n0.062345 0.837556 0.440600 O\n0.159499 0.440600 0.837556 O\n0.437656 0.559399 0.162444 O\n0.659499 0.837556 0.440600 O\n0.937656 0.162444 0.559399 O\n0.840502 0.559399 0.162444 O\n0.665805 0.849829 0.818563 O\n0.334196 0.150171 0.181437 O\n",
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{
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"structure_string": "Dy16 Cd4 Co4\n1.0\n8.146270 -0.000000 4.703252\n2.715423 7.680377 4.703252\n-0.000000 -0.000000 9.406502\nDy Cd Co\n16 4 4\ndirect\n0.346646 0.346647 0.346646 Dy\n0.188410 0.811590 0.811589 Dy\n0.346646 0.960062 0.346646 Dy\n0.188410 0.188410 0.811589 Dy\n0.562243 0.937757 0.562243 Dy\n0.811590 0.188410 0.188410 Dy\n0.937756 0.562244 0.937756 Dy\n0.937756 0.937757 0.562243 Dy\n0.937756 0.562244 0.562243 Dy\n0.562243 0.937757 0.937756 Dy\n0.346646 0.346647 0.960061 Dy\n0.960061 0.346647 0.346646 Dy\n0.562243 0.562244 0.937756 Dy\n0.811589 0.811590 0.188410 Dy\n0.811590 0.188410 0.811589 Dy\n0.188410 0.811590 0.188410 Dy\n0.581089 0.581089 0.581089 Cd\n0.581089 0.256733 0.581089 Cd\n0.581089 0.581089 0.256733 Cd\n0.256733 0.581089 0.581089 Cd\n0.577192 0.140936 0.140936 Co\n0.140936 0.140936 0.577192 Co\n0.140936 0.140936 0.140936 Co\n0.140935 0.577192 0.140936 Co\n",
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"created_at": "2022-09-04T14:37:20.047906Z",
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"structure_string": "Si8 O16\n1.0\n4.514151 0.000000 0.000000\n0.000000 8.136700 0.000000\n0.000000 0.000000 9.564184\nSi O\n8 16\ndirect\n0.202063 0.168596 0.098619 Si\n0.702063 0.331404 0.598619 Si\n0.202063 0.831404 0.901380 Si\n0.297937 0.668596 0.598619 Si\n0.297937 0.331404 0.401381 Si\n0.797937 0.168596 0.901380 Si\n0.797937 0.831404 0.098619 Si\n0.702063 0.668596 0.401381 Si\n0.000000 0.000000 0.866063 O\n0.250000 0.750000 0.750000 O\n0.500000 0.788377 0.500000 O\n0.250000 0.250000 0.250000 O\n0.500000 0.500000 0.633936 O\n0.000000 0.711623 0.000000 O\n0.000000 0.650878 0.500000 O\n0.000000 0.349122 0.500000 O\n0.500000 0.849122 0.000000 O\n0.500000 0.500000 0.366063 O\n0.750000 0.750000 0.250000 O\n0.000000 0.288377 0.000000 O\n0.500000 0.150878 0.000000 O\n0.500000 0.211623 0.500000 O\n0.000000 0.000000 0.133937 O\n0.750000 0.250000 0.750000 O\n",
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{
"id": "jvasp-27814",
"created_at": "2022-09-04T14:37:12.470039Z",
"updated_at": "2022-09-04T14:37:12.470069Z",
"structure_string": "P4 H4 F16\n1.0\n0.000000 4.485608 0.000366\n7.886313 0.000000 0.000000\n0.000000 -4.403977 -8.278634\nP H F\n4 4 16\ndirect\n0.682109 0.285114 0.674875 P\n0.317889 0.785114 0.825124 P\n0.317890 0.714886 0.325124 P\n0.682110 0.214886 0.174875 P\n0.838491 0.390240 0.610682 H\n0.161507 0.890240 0.889317 H\n0.161508 0.609760 0.389317 H\n0.838492 0.109760 0.110682 H\n0.564744 0.859713 0.425363 F\n0.435255 0.359714 0.074636 F\n0.735006 0.300577 0.851875 F\n0.264993 0.800577 0.648124 F\n0.264993 0.699422 0.148124 F\n0.735006 0.199423 0.351875 F\n0.365106 0.419045 0.614007 F\n0.003141 0.154035 0.737476 F\n0.634893 0.580954 0.385992 F\n0.365107 0.080955 0.114008 F\n0.564744 0.640286 0.925363 F\n-0.003143 0.654034 0.762524 F\n-0.003143 0.845965 0.262524 F\n0.003142 0.345965 0.237476 F\n0.634892 0.919045 0.885991 F\n0.435255 0.140286 0.574635 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"P",
"H",
"F"
],
"chemical_system": "F-H-P",
"density": 2.4490542682791863,
"density_atomic": 0.08195511852799625,
"volume": 292.84321017486525,
"volume_molar": 7.348095967847096,
"formula_full": "P4 H4 F16",
"formula_reduced": "PHF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.5671627716666667,
"spacegroup": 14
}
]
}