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"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": "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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"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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"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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"created_at": "2022-09-04T14:35:49.887183Z",
"updated_at": "2022-09-04T14:35:49.887209Z",
"structure_string": "Ca6 Ru4 O14\n1.0\n5.185529 -0.000000 -1.425853\n0.000000 5.589149 -0.000000\n0.000013 0.000000 10.142316\nCa Ru O\n6 4 14\ndirect\n0.733206 0.811584 0.000000 Ca\n0.266794 0.311584 0.000000 Ca\n0.933102 0.690942 0.377882 Ca\n0.066898 0.190942 0.622119 Ca\n0.444780 0.190942 0.377882 Ca\n0.555220 0.690942 0.622119 Ca\n0.850976 0.249823 0.197588 Ru\n0.346612 0.749823 0.197588 Ru\n0.653388 0.249823 0.802413 Ru\n0.149023 0.749823 0.802412 Ru\n0.522517 0.772758 0.398177 O\n0.477483 0.272758 0.601824 O\n0.065295 0.953142 0.235764 O\n0.843831 0.226278 0.000000 O\n0.156169 0.726278 0.000000 O\n0.365994 0.050355 0.840469 O\n0.634006 0.550355 0.159531 O\n0.474474 0.550355 0.840469 O\n0.525525 0.050355 0.159531 O\n0.829531 0.953142 0.764237 O\n0.170468 0.453142 0.235764 O\n0.934704 0.453142 0.764237 O\n0.124340 0.772758 0.601824 O\n0.875660 0.272758 0.398177 O\n",
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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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"created_at": "2022-09-04T14:35:52.394191Z",
"updated_at": "2022-09-04T14:35:52.394210Z",
"structure_string": "Rb8 Ru4 O16\n1.0\n6.187962 0.000000 0.000000\n0.000000 8.096409 0.000000\n0.000000 0.000000 10.973314\nRb Ru O\n8 4 16\ndirect\n0.250000 0.490650 0.797430 Rb\n0.250000 0.990651 0.702569 Rb\n0.750000 0.009350 0.297430 Rb\n0.750000 0.509350 0.202570 Rb\n0.750000 0.344035 0.582384 Rb\n0.250000 0.655966 0.417616 Rb\n0.750000 0.844035 0.917616 Rb\n0.250000 0.155966 0.082384 Rb\n0.750000 0.780295 0.578274 Ru\n0.750000 0.280295 0.921725 Ru\n0.250000 0.219705 0.421725 Ru\n0.250000 0.719705 0.078274 Ru\n0.515074 0.698365 0.652134 O\n0.984925 0.698365 0.652134 O\n0.484926 0.301635 0.347865 O\n0.484926 0.801635 0.152135 O\n0.984925 0.198365 0.847865 O\n0.015074 0.301635 0.347865 O\n0.250000 -0.000054 0.421008 O\n0.250000 0.305094 0.573300 O\n0.250000 0.499946 0.078992 O\n0.750000 0.500054 0.921008 O\n0.250000 0.805094 0.926700 O\n0.750000 0.194906 0.073300 O\n0.015074 0.801635 0.152135 O\n0.750000 0.694907 0.426700 O\n0.750000 0.000054 0.578992 O\n0.515074 0.198365 0.847865 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Ru",
"O"
],
"chemical_system": "O-Rb-Ru",
"density": 4.059519375977229,
"density_atomic": 0.05093075892125855,
"volume": 549.7660076750353,
"volume_molar": 11.824172440293939,
"formula_full": "Rb8 Ru4 O16",
"formula_reduced": "Rb2RuO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.7840777857142855,
"spacegroup": 62
}
]
}