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{
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{
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"structure_string": "Rb12 Cu4 O8\n1.0\n0.000000 6.727923 -0.010633\n9.711117 0.000000 0.000000\n0.000000 -3.524336 -8.717089\nRb Cu O\n12 4 8\ndirect\n0.238575 0.709622 0.312260 Rb\n0.245415 0.463997 0.005125 Rb\n0.245415 0.036004 0.505125 Rb\n0.754584 0.536004 0.994875 Rb\n0.734656 0.522363 0.375120 Rb\n0.265343 0.022363 0.124879 Rb\n0.754584 0.963997 0.494875 Rb\n0.734656 0.977637 0.875120 Rb\n0.238575 0.790378 0.812260 Rb\n0.761423 0.290378 0.687740 Rb\n0.761424 0.209622 0.187740 Rb\n0.265342 0.477637 0.624879 Rb\n0.292253 0.320420 0.327241 Cu\n0.707746 0.820420 0.172758 Cu\n0.707745 0.679580 0.672759 Cu\n0.292253 0.179580 0.827241 Cu\n0.512428 0.302015 0.879334 O\n0.067745 0.060550 0.777963 O\n0.932253 0.560551 0.722037 O\n0.932254 0.939450 0.222037 O\n0.067745 0.439450 0.277963 O\n0.487571 0.697985 0.120666 O\n0.512428 0.197985 0.379334 O\n0.487571 0.802016 0.620666 O\n",
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{
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"structure_string": "Li4 Mn6 O2 F12\n1.0\n5.881925 -0.134997 -0.091293\n0.735741 6.563528 -0.021536\n2.411063 2.670090 7.231839\nLi Mn O F\n4 6 2 12\ndirect\n0.290293 0.876816 0.484904 Li\n0.094575 0.314757 0.085222 Li\n0.905425 0.685243 0.914778 Li\n0.709707 0.123183 0.515096 Li\n0.744429 0.548872 0.655662 Mn\n0.897854 0.812437 0.225489 Mn\n0.379493 0.754760 0.937685 Mn\n0.620507 0.245240 0.062315 Mn\n0.102146 0.187563 0.774511 Mn\n0.255571 0.451128 0.344338 Mn\n0.091033 0.588741 0.133846 O\n0.908967 0.411258 0.866154 O\n0.579179 0.558169 0.129988 F\n0.080409 0.708766 0.448594 F\n0.420821 0.441830 0.870012 F\n0.583171 0.724037 0.443115 F\n0.767473 0.968304 0.989268 F\n0.172839 0.877753 0.732736 F\n0.317886 0.152363 0.282839 F\n0.682114 0.847637 0.717161 F\n0.827161 0.122247 0.267264 F\n0.232527 0.031696 0.010732 F\n0.416829 0.275963 0.556885 F\n0.919592 0.291234 0.551406 F\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": "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",
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"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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"structure_string": "Fe8 O6 F10\n1.0\n4.711825 -0.043531 -0.049577\n-0.147095 7.644326 0.131065\n-0.098119 -1.938391 7.489879\nFe O F\n8 6 10\ndirect\n0.555959 0.867335 0.641670 Fe\n0.444043 0.132666 0.358329 Fe\n0.510110 0.623626 0.897074 Fe\n0.489892 0.376375 0.102925 Fe\n0.000000 0.500000 0.500000 Fe\n0.041494 0.256794 0.734590 Fe\n0.000000 0.000000 0.000000 Fe\n0.958508 0.743207 0.265409 Fe\n0.799238 0.717738 0.483188 O\n0.702500 0.833433 0.868023 O\n0.698255 0.592934 0.099506 O\n0.301747 0.407066 0.900494 O\n0.200764 0.282262 0.516811 O\n0.297502 0.166567 0.131976 O\n0.781091 0.463782 0.713940 F\n0.208494 0.017077 0.765139 F\n0.218911 0.536219 0.286059 F\n0.196870 0.784405 0.052794 F\n0.291992 0.652195 0.680105 F\n0.297430 0.900117 0.408518 F\n0.708010 0.347806 0.319894 F\n0.702572 0.099883 0.591481 F\n0.791508 0.982924 0.234860 F\n0.803132 0.215596 0.947205 F\n",
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},
{
"id": "jvasp-44492",
"created_at": "2022-09-04T14:37:30.731247Z",
"updated_at": "2022-09-04T14:37:30.731267Z",
"structure_string": "Mn3 Cr2 Co3 O16\n1.0\n5.624928 -0.012678 -0.022173\n-2.823442 4.890179 0.000029\n-0.035792 -0.020590 8.652552\nMn Cr Co O\n3 2 3 16\ndirect\n0.662292 0.831154 0.213826 Mn\n0.831796 0.663108 0.713163 Mn\n0.831790 0.168701 0.713168 Mn\n0.326374 0.663198 0.493126 Cr\n0.659943 0.329982 0.997927 Cr\n0.168801 0.832671 0.208759 Co\n0.168801 0.336148 0.208760 Co\n0.336198 0.168105 0.708354 Co\n0.828208 0.656818 0.098414 O\n0.668955 0.334487 0.597125 O\n0.519766 0.043265 0.839267 O\n0.519768 0.476514 0.839263 O\n0.660598 0.830309 0.597110 O\n0.341250 0.170637 0.100421 O\n0.478455 0.519205 0.340032 O\n0.003701 0.001854 0.316923 O\n0.170588 0.340161 0.598749 O\n0.000976 0.000493 0.820477 O\n0.964117 0.482066 0.840758 O\n0.332308 0.666167 0.098108 O\n0.048067 0.524038 0.334803 O\n0.170590 0.830444 0.598747 O\n0.478459 0.959266 0.340027 O\n0.828210 0.171411 0.098415 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Mn-O",
"density": 4.901459594388093,
"density_atomic": 0.10097183959137576,
"volume": 237.69003414343948,
"volume_molar": 5.964178511920828,
"formula_full": "Mn3 Cr2 Co3 O16",
"formula_reduced": "Mn3Cr2Co3O16",
"formula_anonymous": "A2B3C3D16",
"energy_above_hull": 3.6930273010057473,
"spacegroup": 8
}
]
}