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{
"id": "jvasp-98228",
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"structure_string": "Nb6 Si7 Ni16\n1.0\n6.896268 0.000000 3.981562\n2.298756 6.501863 3.981562\n0.000000 0.000000 7.963124\nNb Si Ni\n6 7 16\ndirect\n0.797518 0.202482 0.202482 Nb\n0.202483 0.202482 0.797517 Nb\n0.797518 0.202482 0.797517 Nb\n0.202483 0.797517 0.202482 Nb\n0.202483 0.797517 0.797517 Nb\n0.797518 0.797517 0.202482 Nb\n0.500001 0.500000 0.499999 Si\n0.500000 -0.000000 0.500000 Si\n0.000000 0.500000 -0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500001 0.500000 -0.000000 Si\n-0.000000 -0.000000 0.500000 Si\n0.500000 -0.000000 -0.000000 Si\n0.832125 0.832123 0.503628 Ni\n0.167876 0.167876 0.167876 Ni\n0.616575 0.616574 0.616573 Ni\n0.383426 0.383426 0.849721 Ni\n0.383427 0.849722 0.383425 Ni\n0.616574 0.150278 0.616573 Ni\n0.150278 0.616574 0.616573 Ni\n0.616575 0.616574 0.150277 Ni\n0.832125 0.832123 0.832123 Ni\n0.167876 0.167876 0.496371 Ni\n0.167877 0.496371 0.167876 Ni\n0.496372 0.167876 0.167876 Ni\n0.832124 0.503628 0.832123 Ni\n0.503629 0.832123 0.832123 Ni\n0.849723 0.383426 0.383425 Ni\n0.383426 0.383426 0.383425 Ni\n",
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{
"id": "jvasp-98226",
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"structure_string": "Rb16 Bi16\n1.0\n7.508875 0.000000 0.000000\n0.000000 12.800956 -5.539353\n0.000000 -0.078617 14.806529\nRb Bi\n16 16\ndirect\n0.131515 0.550201 0.847566 Rb\n0.629856 0.359391 0.880602 Rb\n0.870143 0.859392 0.880602 Rb\n0.370143 0.640609 0.119398 Rb\n0.301427 0.033508 0.394197 Rb\n0.801427 0.466492 0.605803 Rb\n0.698572 0.966492 0.605803 Rb\n0.198572 0.533508 0.394197 Rb\n0.129856 0.140609 0.119398 Rb\n0.575417 0.311556 0.344437 Rb\n0.924582 0.811556 0.344437 Rb\n0.424583 0.688444 0.655564 Rb\n0.368484 0.050201 0.847566 Rb\n0.868484 0.449799 0.152434 Rb\n0.631515 0.949799 0.152434 Rb\n0.075417 0.188444 0.655563 Rb\n0.354187 0.816926 0.928207 Bi\n0.854187 0.683075 0.071793 Bi\n0.382802 0.365635 0.109863 Bi\n0.882802 0.134365 0.890137 Bi\n0.617197 0.634365 0.890137 Bi\n0.117197 0.865635 0.109863 Bi\n0.065846 0.269786 0.393977 Bi\n0.434153 0.769787 0.393977 Bi\n0.934153 0.730214 0.606023 Bi\n0.296603 0.384822 0.577195 Bi\n0.796603 0.115178 0.422805 Bi\n0.703396 0.615178 0.422805 Bi\n0.203396 0.884823 0.577195 Bi\n0.145812 0.316926 0.928207 Bi\n0.565846 0.230213 0.606023 Bi\n0.645812 0.183074 0.071793 Bi\n",
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{
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"structure_string": "K16 Bi16\n1.0\n7.296352 0.000000 0.000000\n0.000000 12.357042 -5.284559\n0.000000 -0.038759 14.224638\nK Bi\n16 16\ndirect\n0.125438 0.557464 0.844917 K\n0.633868 0.359678 0.885334 K\n0.866131 0.859678 0.885334 K\n0.366131 0.640322 0.114666 K\n0.296066 0.039071 0.397361 K\n0.796066 0.460929 0.602639 K\n0.703934 0.960929 0.602639 K\n0.203934 0.539071 0.397360 K\n0.133868 0.140322 0.114666 K\n0.568666 0.307267 0.345421 K\n0.931333 0.807267 0.345421 K\n0.431333 0.692733 0.654579 K\n0.374561 0.057464 0.844917 K\n0.874561 0.442536 0.155083 K\n0.625438 0.942536 0.155083 K\n0.068666 0.192733 0.654579 K\n0.353570 0.822631 0.925982 Bi\n0.853570 0.677368 0.074017 Bi\n0.386377 0.371659 0.116599 Bi\n0.886377 0.128341 0.883402 Bi\n0.613623 0.628341 0.883401 Bi\n0.113623 0.871659 0.116598 Bi\n0.060897 0.271849 0.386988 Bi\n0.439103 0.771849 0.386988 Bi\n0.939103 0.728151 0.613012 Bi\n0.291310 0.391448 0.580017 Bi\n0.791309 0.108551 0.419983 Bi\n0.708690 0.608551 0.419983 Bi\n0.208690 0.891448 0.580017 Bi\n0.146429 0.322632 0.925983 Bi\n0.560897 0.228151 0.613012 Bi\n0.646429 0.177368 0.074017 Bi\n",
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{
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"created_at": "2022-09-04T14:35:41.492702Z",
"updated_at": "2022-09-04T14:35:41.492733Z",
"structure_string": "Ni6 Te4\n1.0\n3.811436 0.000000 0.000000\n0.000000 6.105938 -0.143256\n0.000000 -0.024493 7.551084\nNi Te\n6 4\ndirect\n0.250000 0.288522 0.635430 Ni\n0.750001 0.711479 0.364568 Ni\n0.250000 0.008081 0.370712 Ni\n0.750001 0.991920 0.629287 Ni\n0.250000 0.994134 0.877409 Ni\n0.750001 0.005867 0.122590 Ni\n0.250000 0.717520 0.118358 Te\n0.750001 0.282481 0.881641 Te\n0.250000 0.712586 0.619264 Te\n0.750001 0.287415 0.380735 Te\n",
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{
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"created_at": "2022-09-04T14:36:08.638299Z",
"updated_at": "2022-09-04T14:36:08.638327Z",
"structure_string": "Hg4 P2 Cl4\n1.0\n5.609505 -0.031704 2.020616\n-0.198053 5.606097 2.020616\n-0.023776 -0.024492 7.781881\nHg P Cl\n4 2 4\ndirect\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.287446 0.287447 0.430060 Hg\n0.712553 0.712554 0.569941 Hg\n0.359627 0.359627 0.086705 P\n0.640372 0.640374 0.913296 P\n0.273115 0.726886 0.500000 Cl\n0.726884 0.273116 0.500000 Cl\n0.894631 0.894632 0.216915 Cl\n0.105368 0.105369 0.783086 Cl\n",
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{
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"structure_string": "Fe24 N10\n1.0\n9.344927 -0.000000 -0.000000\n-4.672464 8.092944 0.000000\n0.000000 0.000000 4.300369\nFe N\n24 10\ndirect\n0.841760 0.840370 0.748649 Fe\n0.333333 0.003073 0.246771 Fe\n0.669740 0.003073 0.753229 Fe\n0.333333 0.330260 0.753229 Fe\n0.996928 0.666667 0.753229 Fe\n0.507038 0.331944 0.251352 Fe\n0.668056 0.175093 0.251352 Fe\n0.824907 0.492962 0.251352 Fe\n0.668056 0.492962 0.748648 Fe\n0.499714 0.666667 0.752844 Fe\n0.333333 0.833045 0.752844 Fe\n0.166954 0.500286 0.752844 Fe\n0.333333 0.500286 0.247156 Fe\n0.166954 0.666667 0.247156 Fe\n0.499714 0.833045 0.247156 Fe\n0.998611 0.158240 0.748649 Fe\n0.996928 0.330260 0.246771 Fe\n0.159630 0.001390 0.748649 Fe\n0.841760 0.001390 0.251352 Fe\n0.159630 0.158240 0.251352 Fe\n0.998611 0.840370 0.251352 Fe\n0.507038 0.175093 0.748648 Fe\n0.824907 0.331944 0.748648 Fe\n0.669740 0.666667 0.246771 Fe\n0.161901 0.323801 0.000000 N\n0.161901 0.838099 0.000000 N\n0.990468 0.495234 0.000000 N\n0.504766 0.009532 0.000000 N\n0.833334 0.666666 0.500000 N\n0.333333 0.166666 0.500000 N\n0.833334 0.166666 0.500000 N\n0.333334 0.666666 0.500000 N\n0.504766 0.495234 0.000000 N\n0.676199 0.838099 0.000000 N\n",
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"structure_string": "Tl12 Si4 O14\n1.0\n9.698968 0.000002 0.000000\n-4.849486 8.399551 0.000000\n-0.000000 0.000000 8.022496\nTl Si O\n12 4 14\ndirect\n0.354237 0.304942 0.120764 Tl\n0.950705 0.645763 0.120764 Tl\n0.645763 0.695057 0.879236 Tl\n0.304942 0.950705 0.879236 Tl\n0.049295 0.354237 0.879236 Tl\n0.347875 0.313199 0.630688 Tl\n0.686801 0.034676 0.630688 Tl\n0.965324 0.652125 0.630688 Tl\n0.652125 0.686801 0.369313 Tl\n0.313198 0.965324 0.369313 Tl\n0.034676 0.347875 0.369313 Tl\n0.695058 0.049295 0.120764 Tl\n0.666667 0.333333 0.832996 Si\n0.333333 0.666666 0.583226 Si\n0.666667 0.333333 0.416775 Si\n0.333333 0.666666 0.167005 Si\n0.147380 0.549628 0.112054 O\n0.148125 0.546242 0.638865 O\n0.453757 0.601882 0.638865 O\n0.398117 0.851875 0.638865 O\n0.851875 0.453757 0.361135 O\n0.546242 0.398117 0.361135 O\n0.601882 0.148125 0.361135 O\n0.333333 0.666666 0.375308 O\n0.666667 0.333333 0.624692 O\n0.402247 0.852619 0.112054 O\n0.597752 0.147380 0.887946 O\n0.549628 0.402247 0.887946 O\n0.450372 0.597752 0.112054 O\n0.852620 0.450372 0.887946 O\n",
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"structure_string": "Ca4 Cr4 O12\n1.0\n5.277238 0.000000 0.000000\n0.000000 5.352945 0.000000\n0.000000 0.000000 7.483877\nCa Cr O\n4 4 12\ndirect\n0.008353 0.957891 0.750000 Ca\n0.508353 0.542109 0.250000 Ca\n0.491647 0.457890 0.750000 Ca\n0.991647 0.042108 0.250000 Ca\n0.500000 0.000000 0.500000 Cr\n0.000000 0.499999 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.499999 0.500000 Cr\n0.791110 0.790196 0.462077 O\n0.291109 0.709802 0.537924 O\n0.927379 0.514045 0.750000 O\n0.291109 0.709802 0.962076 O\n0.791110 0.790196 0.037923 O\n0.208891 0.209803 0.537924 O\n0.708891 0.290198 0.462077 O\n0.072621 0.485954 0.250000 O\n0.572621 0.014045 0.750000 O\n0.427379 0.985955 0.250000 O\n0.708891 0.290198 0.037923 O\n0.208891 0.209803 0.962076 O\n",
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{
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"created_at": "2022-09-04T14:35:56.643540Z",
"updated_at": "2022-09-04T14:35:56.643561Z",
"structure_string": "Cr2 Pb4 O10\n1.0\n5.305819 0.000088 -2.150880\n-1.131386 6.506677 -2.790826\n-0.022415 0.032736 7.563539\nCr Pb O\n2 4 10\ndirect\n0.170238 0.660699 0.340490 Cr\n0.829761 0.339301 0.659510 Cr\n0.482815 0.733510 0.965600 Pb\n0.517186 0.266491 0.034400 Pb\n0.144329 0.114136 0.288757 Pb\n0.855671 0.885865 0.711243 Pb\n0.747771 0.000002 -0.000024 O\n0.252229 -0.000002 0.000024 O\n0.616424 0.224730 0.701822 O\n0.914637 0.775327 0.298107 O\n0.383577 0.775272 0.298177 O\n0.085363 0.224674 0.701893 O\n0.907991 0.589806 0.815970 O\n0.092011 0.410195 0.184031 O\n0.295155 0.694445 0.590514 O\n0.704846 0.305558 0.409487 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cr",
"Pb",
"O"
],
"chemical_system": "Cr-O-Pb",
"density": 6.942718146590853,
"density_atomic": 0.06121603797738308,
"volume": 261.3694144320704,
"volume_molar": 9.837521275429399,
"formula_full": "Cr2 Pb4 O10",
"formula_reduced": "CrPb2O5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.3085595675,
"spacegroup": 12
},
{
"id": "jvasp-98213",
"created_at": "2022-09-04T14:35:53.952787Z",
"updated_at": "2022-09-04T14:35:53.952811Z",
"structure_string": "Si1 Bi12 O20\n1.0\n8.287887 -0.000000 -2.930211\n-4.143944 7.177521 -2.930211\n0.000000 0.000000 8.790632\nSi Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Si\n0.332028 0.189086 0.493926 Bi\n0.142942 0.304840 0.810914 Bi\n0.161899 0.857058 0.667972 Bi\n0.506074 0.695159 0.838102 Bi\n0.810915 0.142942 0.304841 Bi\n0.857058 0.667972 0.161899 Bi\n0.493926 0.332028 0.189086 Bi\n0.189086 0.493926 0.332028 Bi\n0.695160 0.838102 0.506074 Bi\n0.304841 0.810914 0.142942 Bi\n0.667973 0.161898 0.857058 Bi\n0.838102 0.506074 0.695160 Bi\n0.872818 0.253692 0.643814 O\n0.380874 0.127183 0.770996 O\n0.609878 0.229003 0.356186 O\n0.189413 0.000000 0.000000 O\n0.356186 0.609878 0.229004 O\n0.746309 0.619126 0.390122 O\n0.390123 0.746308 0.619126 O\n0.619126 0.390122 0.746308 O\n0.229004 0.356186 0.609878 O\n0.770997 0.380874 0.127183 O\n0.253692 0.643814 0.872817 O\n0.397079 0.397079 0.397079 O\n0.000000 0.602921 0.000000 O\n-0.000000 -0.000000 0.602921 O\n0.602921 0.000000 0.000000 O\n0.810588 0.810587 0.810587 O\n0.000000 0.189413 0.000000 O\n-0.000000 -0.000000 0.189413 O\n0.127183 0.770996 0.380874 O\n0.643815 0.872817 0.253692 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-O-Si",
"density": 9.068685032210963,
"density_atomic": 0.06310671115733114,
"volume": 522.9237809228848,
"volume_molar": 9.5427897438455,
"formula_full": "Si1 Bi12 O20",
"formula_reduced": "Si(Bi3O5)4",
"formula_anonymous": "AB12C20",
"energy_above_hull": 2.3844694000000004,
"spacegroup": 197
}
]
}