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{
"id": "jvasp-99061",
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"structure_string": "La6 P17 Pd6\n1.0\n8.576026 0.000000 -3.032083\n-4.288012 7.427056 -3.032083\n0.000000 0.000000 9.096249\nLa P Pd\n6 17 6\ndirect\n0.000000 0.286248 0.286248 La\n0.713753 -0.000000 0.713753 La\n0.286248 -0.000000 0.286248 La\n0.286248 0.286248 0.000000 La\n0.713753 0.713753 0.000001 La\n0.000000 0.713753 0.713753 La\n0.000000 0.566037 0.000000 P\n0.566037 -0.000000 0.000000 P\n0.433963 0.433963 0.433963 P\n0.218711 0.218711 0.579197 P\n0.639515 0.420803 0.639515 P\n0.420804 0.639515 0.639515 P\n0.000000 0.360486 0.781289 P\n0.360486 -0.000000 0.781289 P\n0.781289 -0.000000 0.360486 P\n0.218712 0.579197 0.218712 P\n0.781289 0.360486 0.000001 P\n0.000000 0.781289 0.360486 P\n0.000000 0.000000 0.566037 P\n0.360486 0.781289 0.000001 P\n0.639515 0.639515 0.420804 P\n0.579197 0.218711 0.218712 P\n0.000000 0.000000 0.000000 P\n0.500001 0.750000 0.250001 Pd\n0.250001 0.750000 0.500001 Pd\n0.750000 0.250000 0.500001 Pd\n0.250000 0.500000 0.750001 Pd\n0.750001 0.500000 0.250001 Pd\n0.500000 0.250000 0.750001 Pd\n",
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{
"id": "jvasp-117293",
"created_at": "2022-09-04T14:38:26.218826Z",
"updated_at": "2022-09-04T14:38:26.218854Z",
"structure_string": "Ni12 O14\n1.0\n5.009598 -0.010419 -0.519315\n-1.693125 5.547972 0.028095\n0.039872 0.036733 8.783979\nNi O\n12 14\ndirect\n0.855352 0.212855 0.712350 Ni\n0.991031 0.494073 0.993886 Ni\n0.010177 0.006750 0.996343 Ni\n0.151827 0.791640 0.291831 Ni\n0.299187 0.576161 0.574625 Ni\n0.287505 0.072858 0.573366 Ni\n0.132680 0.278963 0.289371 Ni\n0.571429 0.142857 0.142857 Ni\n0.425187 0.852734 0.860327 Ni\n0.717671 0.432979 0.425389 Ni\n0.843672 0.709553 0.711090 Ni\n0.571430 0.642857 0.142858 Ni\n0.409354 0.119571 0.354262 O\n0.271231 0.315551 0.084080 O\n0.105747 0.543721 0.783581 O\n0.113301 0.007594 0.778238 O\n0.412871 0.586668 0.341262 O\n0.561759 0.876988 0.659659 O\n0.037111 0.741992 0.502134 O\n0.871628 0.970162 0.201635 O\n0.863728 0.458758 0.217883 O\n0.729987 0.699044 0.944454 O\n0.733503 0.166142 0.931453 O\n0.279130 0.826955 0.067833 O\n0.581099 0.408724 0.626056 O\n0.029556 0.278120 0.507476 O\n",
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{
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{
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"structure_string": "Tb6 Br7\n1.0\n3.693849 -0.000000 0.676512\n1.164623 9.735090 4.063714\n-0.042966 0.193085 10.657321\nTb Br\n6 7\ndirect\n0.128085 0.299782 0.444046 Tb\n0.871913 0.700217 0.555954 Tb\n0.319407 0.002075 0.359112 Tb\n0.680592 -0.002075 0.640888 Tb\n0.774362 0.300459 0.150816 Tb\n0.225636 0.699541 0.849183 Tb\n0.499999 0.500000 0.500000 Br\n0.048249 0.169783 0.733718 Br\n0.951750 0.830216 0.266282 Br\n0.163300 0.515318 0.158083 Br\n0.836699 0.484682 0.841917 Br\n0.397660 0.152451 0.052228 Br\n0.602339 0.847549 0.947771 Br\n",
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"structure_string": "Nb6 Co7\n1.0\n4.703890 0.001824 7.838454\n2.172836 4.171974 7.838454\n0.003004 0.001824 9.141549\nNb Co\n6 7\ndirect\n0.165525 0.165524 0.165524 Nb\n0.834477 0.834473 0.834476 Nb\n0.343244 0.343243 0.343244 Nb\n0.656757 0.656754 0.656756 Nb\n0.448945 0.448943 0.448945 Nb\n0.551056 0.551054 0.551056 Nb\n0.089267 0.593686 0.089266 Co\n0.089266 0.089265 0.593687 Co\n0.593687 0.089265 0.089266 Co\n0.406314 0.910732 0.910734 Co\n0.910734 0.406311 0.910735 Co\n0.910735 0.910732 0.406313 Co\n0.000000 0.000000 0.000000 Co\n",
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"structure_string": "Nb6 Co7\n1.0\n4.703859 0.001818 7.838384\n2.172817 4.171949 7.838384\n0.002995 0.001818 9.141474\nNb Co\n6 7\ndirect\n0.165523 0.165523 0.165523 Nb\n0.834476 0.834478 0.834475 Nb\n0.343244 0.343244 0.343243 Nb\n0.656756 0.656757 0.656755 Nb\n0.448945 0.448946 0.448944 Nb\n0.551055 0.551056 0.551054 Nb\n0.089265 0.593686 0.089264 Co\n0.089265 0.089266 0.593686 Co\n0.593686 0.089266 0.089265 Co\n0.406313 0.910736 0.910734 Co\n0.910734 0.406315 0.910734 Co\n0.910735 0.910736 0.406312 Co\n0.000000 0.000000 0.000000 Co\n",
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{
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{
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"created_at": "2022-09-04T14:37:05.736435Z",
"updated_at": "2022-09-04T14:37:05.736459Z",
"structure_string": "H20 C14 O12\n1.0\n6.515802 0.000000 -0.751459\n0.000000 5.231817 0.000000\n0.226283 0.000000 10.995253\nH C O\n20 14 12\ndirect\n0.503243 0.697163 0.282691 H\n0.275527 0.284584 0.410042 H\n0.724472 0.784585 0.589957 H\n0.674287 0.167712 0.554214 H\n0.325712 0.667712 0.445786 H\n0.286562 0.678274 0.020506 H\n0.713437 0.178273 0.979493 H\n0.541928 0.375573 0.058583 H\n0.350222 0.995057 0.072165 H\n0.649777 0.495056 0.927835 H\n0.458071 0.875573 0.941416 H\n0.089051 0.666860 0.257830 H\n0.955293 0.448777 0.834082 H\n0.044706 0.948777 0.165918 H\n0.982806 0.539630 0.616373 H\n0.017193 0.039630 0.383626 H\n0.193345 0.080790 0.589798 H\n0.806654 0.580790 0.410202 H\n0.496756 0.197163 0.717308 H\n0.910948 0.166860 0.742170 H\n0.974839 0.809405 0.223855 C\n0.321295 0.872007 -0.008655 C\n0.678705 0.372007 0.008655 C\n0.139884 0.977511 0.914771 C\n0.860115 0.477511 0.085229 C\n0.025160 0.309405 0.776145 C\n0.108733 0.444259 0.670635 C\n0.542204 0.833947 0.357748 C\n0.234949 0.283500 0.588691 C\n0.765050 0.783500 0.411309 C\n0.457795 0.333947 0.642252 C\n0.443110 0.598516 0.698488 C\n0.556889 0.098516 0.301511 C\n0.891266 0.944259 0.329365 C\n0.193003 0.183495 0.847985 O\n0.806997 0.683495 0.152014 O\n0.198274 0.385692 0.466768 O\n0.801725 0.885692 0.533232 O\n0.607191 0.338226 0.557617 O\n0.416317 0.249396 0.276551 O\n0.583682 0.749396 0.723448 O\n0.248548 0.653705 0.717625 O\n0.751451 0.153705 0.282375 O\n0.035272 0.396026 0.089252 O\n0.392808 0.838227 0.442382 O\n0.964728 0.896026 0.910747 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
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"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.6808223216247065,
"density_atomic": 0.12243416310750123,
"volume": 375.7121283183884,
"volume_molar": 4.918676786896777,
"formula_full": "H20 C14 O12",
"formula_reduced": "H10C7O6",
"formula_anonymous": "A6B7C10",
"energy_above_hull": 4.537920478260869,
"spacegroup": 4
},
{
"id": "jvasp-119161",
"created_at": "2022-09-04T14:38:35.955969Z",
"updated_at": "2022-09-04T14:38:35.955997Z",
"structure_string": "Na6 Cd7 S10\n1.0\n12.796324 0.013427 4.089141\n12.112430 4.127361 4.089141\n0.013402 0.002228 10.426370\nNa Cd S\n6 7 10\ndirect\n0.707389 0.707390 0.378045 Na\n0.300507 0.300508 0.583186 Na\n0.119687 0.119688 0.249302 Na\n0.892649 0.892650 0.759240 Na\n0.989534 0.989535 0.184374 Na\n0.002843 0.002843 0.818470 Na\n0.350398 0.350398 0.047293 Cd\n0.751019 0.751021 0.900616 Cd\n0.159851 0.159852 0.711904 Cd\n0.608654 0.608655 0.030792 Cd\n0.445629 0.445630 0.476361 Cd\n0.563071 0.563072 0.520892 Cd\n0.846085 0.846087 0.298199 Cd\n0.909766 0.909767 0.050507 S\n0.535751 0.535752 0.290759 S\n0.471675 0.471676 0.693953 S\n0.886959 0.886960 0.486807 S\n0.122572 0.122573 0.510092 S\n0.683676 0.683677 0.126940 S\n0.314476 0.314477 0.848729 S\n0.287866 0.287866 0.303330 S\n0.720098 0.720100 0.682136 S\n0.081029 0.081030 0.931075 S\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Na",
"Cd",
"S"
],
"chemical_system": "Cd-Na-S",
"density": 3.768883703770804,
"density_atomic": 0.041914060217188534,
"volume": 548.7418751802988,
"volume_molar": 14.367829622791781,
"formula_full": "Na6 Cd7 S10",
"formula_reduced": "Na6Cd7S10",
"formula_anonymous": "A6B7C10",
"energy_above_hull": 0.0379696630434781,
"spacegroup": 8
}
]
}