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{
"id": "jvasp-22926",
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"structure_string": "Ba8 Tb4 Cd6 S20\n1.0\n4.173042 0.000000 -0.000000\n-2.086522 9.057908 -0.000000\n-0.000000 -0.000000 26.737411\nTb Ba Cd S\n4 8 6 20\ndirect\n0.079663 0.159326 0.253563 Tb\n0.496102 0.992203 0.499429 Tb\n0.920337 0.840675 0.753563 Tb\n0.503898 0.007797 0.999429 Tb\n0.160763 0.321527 0.390919 Ba\n0.839237 0.678474 0.890919 Ba\n0.163104 0.326208 0.110787 Ba\n0.836896 0.673792 0.610787 Ba\n0.575350 0.150701 0.655988 Ba\n0.424650 0.849299 0.155988 Ba\n0.405165 0.810331 0.339547 Ba\n0.594835 0.189669 0.839547 Ba\n0.155494 0.310990 0.543806 Cd\n0.844506 0.689011 0.043807 Cd\n0.162324 0.324647 0.961436 Cd\n0.837676 0.675353 0.461436 Cd\n0.217236 0.434472 0.732592 Cd\n0.782764 0.565528 0.232592 Cd\n0.989685 0.979370 0.070493 S\n0.576725 0.153452 0.321046 S\n0.983426 0.966851 0.432193 S\n0.423275 0.846548 0.821046 S\n0.590859 0.181718 0.184211 S\n0.409141 0.818283 0.684211 S\n0.650339 0.300679 0.488696 S\n0.349661 0.699321 0.988696 S\n0.655264 0.310528 0.018554 S\n0.344736 0.689472 0.518554 S\n0.768582 0.537163 0.768164 S\n0.231418 0.462837 0.268164 S\n0.787523 0.575047 0.376633 S\n0.212477 0.424954 0.876633 S\n0.792679 0.585358 0.131661 S\n0.207321 0.414642 0.631661 S\n0.927637 0.855275 0.247199 S\n0.072363 0.144726 0.747199 S\n0.016574 0.033149 0.932193 S\n0.010315 0.020631 0.570493 S\n",
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{
"id": "jvasp-22973",
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"updated_at": "2022-09-04T14:37:32.801095Z",
"structure_string": "K8 Li12 Ga4 O16\n1.0\n0.000000 5.540330 0.009321\n8.778813 0.000000 0.000000\n0.000000 -3.978904 -10.209076\nK Li Ga O\n8 12 4 16\ndirect\n0.296982 0.992635 0.138964 K\n0.703019 0.492635 0.361036 K\n0.703020 0.007365 0.861036 K\n0.296982 0.507365 0.638964 K\n0.280301 0.724835 0.392048 K\n0.719699 0.224835 0.107953 K\n0.719700 0.275165 0.607953 K\n0.280302 0.775164 0.892048 K\n0.374048 0.508881 0.070780 Li\n0.374048 0.991118 0.570780 Li\n0.625954 0.491118 0.929220 Li\n0.092939 0.463555 0.203529 Li\n0.907062 0.963555 0.296471 Li\n0.625953 0.008881 0.429220 Li\n0.092939 0.036445 0.703530 Li\n0.381774 0.238463 0.299067 Li\n0.618227 0.738463 0.200933 Li\n0.618227 0.761537 0.700933 Li\n0.381774 0.261537 0.799067 Li\n0.907063 0.536445 0.796471 Li\n0.101255 0.211798 0.436948 Ga\n0.898745 0.711797 0.063053 Ga\n0.101256 0.288202 0.936948 Ga\n0.898746 0.788202 0.563053 Ga\n0.220016 0.106606 0.885555 O\n0.257378 0.049198 0.376478 O\n0.220016 0.393393 0.385555 O\n0.742623 0.549197 0.123523 O\n0.779985 0.893393 0.114445 O\n0.779985 0.606606 0.614445 O\n0.233659 0.310674 0.120578 O\n0.256065 0.677438 0.143087 O\n0.766343 0.689325 0.879423 O\n0.233659 0.189325 0.620578 O\n0.743935 0.177438 0.356913 O\n0.256066 0.822562 0.643087 O\n0.743936 0.322562 0.856914 O\n0.742624 0.950802 0.623523 O\n0.766342 0.810674 0.379422 O\n0.257378 0.450802 0.876478 O\n",
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{
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"created_at": "2022-09-04T14:37:10.179790Z",
"updated_at": "2022-09-04T14:37:10.179820Z",
"structure_string": "Li1 Al1 As2 O7\n1.0\n4.641631 -0.005335 -0.732735\n-0.986977 5.031370 -1.004519\n-0.009398 0.004129 5.224733\nLi Al As O\n1 1 2 7\ndirect\n0.499999 0.246078 0.753922 Li\n0.499999 0.621361 0.378639 Al\n0.905283 0.179559 0.250405 As\n0.094717 0.749594 0.820441 As\n0.651662 0.357758 0.146090 O\n0.769350 0.544811 0.659582 O\n0.231878 0.628383 0.079073 O\n0.000000 0.062379 0.937621 O\n0.230648 0.340417 0.455190 O\n0.768120 0.920927 0.371616 O\n0.348336 0.853910 0.642242 O\n",
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{
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"created_at": "2022-09-04T14:37:19.678807Z",
"updated_at": "2022-09-04T14:37:19.678840Z",
"structure_string": "Ba2 Tl1 Sb2 O7\n1.0\n3.971674 0.000000 -0.000000\n-0.000000 3.971674 -0.000000\n0.000000 0.000000 13.269879\nBa Tl Sb O\n2 1 2 7\ndirect\n0.000000 0.000000 0.305041 Ba\n0.000000 0.000000 0.694959 Ba\n0.499999 0.499999 0.500000 Tl\n0.499999 0.499999 0.113073 Sb\n0.499999 0.499999 0.886927 Sb\n0.000000 0.000000 0.500000 O\n0.000000 0.499999 0.149637 O\n0.499999 0.000000 0.149637 O\n0.000000 0.499999 0.850363 O\n0.499999 0.000000 0.850363 O\n0.499999 0.499999 0.339910 O\n0.499999 0.499999 0.660090 O\n",
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{
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"created_at": "2022-09-04T14:37:10.192349Z",
"updated_at": "2022-09-04T14:37:10.192366Z",
"structure_string": "Rb2 Ta2 Cu4 Se8\n1.0\n5.492417 0.000000 -1.632860\n-0.000000 7.752893 0.000000\n-0.001897 -0.000000 10.047416\nRb Ta Cu Se\n2 2 4 8\ndirect\n0.481915 0.250000 0.365657 Rb\n0.116258 0.750000 0.634343 Rb\n0.435987 0.250000 0.782833 Ta\n0.653154 0.750000 0.217168 Ta\n0.562491 0.500000 0.000000 Cu\n0.562491 0.000000 0.000000 Cu\n0.151244 0.750000 0.214111 Cu\n0.937134 0.250000 0.785889 Cu\n0.087129 0.250000 0.579315 Se\n0.299874 0.750000 0.006795 Se\n0.899114 0.006816 0.215753 Se\n0.683361 0.993184 0.784247 Se\n0.899114 0.493184 0.215753 Se\n0.683361 0.506816 0.784247 Se\n0.293079 0.250000 0.993205 Se\n0.507815 0.750000 0.420686 Se\n",
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{
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"created_at": "2022-09-04T14:37:06.064445Z",
"updated_at": "2022-09-04T14:37:06.064463Z",
"structure_string": "Sr4 Sc2 Ir2 O12\n1.0\n0.000000 5.695163 0.005457\n5.669969 0.000000 0.000000\n0.000000 -5.675597 -8.033133\nSr Sc Ir O\n4 2 2 12\ndirect\n0.746585 0.481531 0.249577 Sr\n0.253413 0.518469 0.750422 Sr\n0.253414 0.981532 0.250423 Sr\n0.746584 0.018469 0.749577 Sr\n0.000000 0.500000 0.000000 Sc\n-0.000000 0.000000 0.500000 Sc\n0.500000 0.000000 -0.000000 Ir\n0.499999 0.500000 0.500000 Ir\n0.740743 0.719478 0.472603 O\n0.259256 0.219478 0.027397 O\n0.308783 0.730881 0.027417 O\n0.691216 0.230880 0.472582 O\n0.691215 0.269120 0.972582 O\n0.796562 0.005499 0.243829 O\n0.203436 0.994502 0.756170 O\n0.796562 0.494502 0.743829 O\n0.740742 0.780522 0.972603 O\n0.203436 0.505499 0.256170 O\n0.308782 0.769120 0.527417 O\n0.259255 0.280522 0.527397 O\n",
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{
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"structure_string": "Co1 Ag3 C6 N6\n1.0\n3.236579 -5.605919 -0.000000\n3.236579 5.605919 -0.000000\n0.000000 -0.000000 7.551127\nCo Ag C N\n1 3 6 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.770630 0.000000 0.151304 C\n0.000000 0.770630 0.151304 C\n0.229370 0.229370 0.151304 C\n0.000000 0.229370 0.848696 C\n0.229370 0.000000 0.848696 C\n0.770630 0.770630 0.848696 C\n0.000000 0.356235 0.739069 N\n0.356235 0.356235 0.260932 N\n0.000000 0.643765 0.260932 N\n0.643765 0.000000 0.260932 N\n0.356235 0.000000 0.739069 N\n0.643765 0.643765 0.739069 N\n",
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"structure_string": "Mg4 Bi2 P2 O12\n1.0\n5.325204 -0.000000 -0.000000\n0.000000 6.565616 -2.858914\n-0.000000 -0.009563 7.161047\nMg Bi P O\n4 2 2 12\ndirect\n0.250000 0.900613 0.708842 Mg\n0.250000 0.291160 0.099388 Mg\n0.749999 0.099388 0.291160 Mg\n0.749999 0.708841 0.900613 Mg\n0.749999 0.599007 0.400994 Bi\n0.250000 0.400994 0.599007 Bi\n0.250000 0.802274 0.197727 P\n0.749999 0.197727 0.802274 P\n0.749999 0.431553 0.893779 O\n0.007539 0.876350 0.123653 O\n0.500000 0.673109 0.673109 O\n0.000000 0.673109 0.673109 O\n0.250000 0.568448 0.106222 O\n0.507539 0.123652 0.876350 O\n0.749999 0.106222 0.568448 O\n0.250000 0.893779 0.431553 O\n0.992460 0.123652 0.876350 O\n0.000000 0.326892 0.326892 O\n0.500000 0.326892 0.326892 O\n0.492461 0.876350 0.123653 O\n",
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"updated_at": "2022-09-04T14:37:31.144903Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n3.256000 0.000000 0.000000\n-1.628000 2.819787 0.000041\n0.000000 0.000317 34.027522\nMo W Se S\n2 2 4 4\ndirect\n0.333506 0.667012 0.473451 Mo\n0.666495 0.332990 0.278007 Mo\n0.333278 0.666557 0.088817 W\n0.666722 0.333445 0.662641 W\n0.333162 0.666326 0.327935 Se\n0.666839 0.333676 0.423523 Se\n0.666834 0.333667 0.523363 Se\n0.333166 0.666335 0.228095 Se\n0.333388 0.666778 0.708273 S\n0.666613 0.333224 0.043185 S\n0.666606 0.333212 0.134498 S\n0.333394 0.666790 0.616960 S\n",
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"created_at": "2022-09-04T14:37:19.604329Z",
"updated_at": "2022-09-04T14:37:19.604357Z",
"structure_string": "Ca4 Co2 Si4 O14\n1.0\n7.850633 -0.000000 -0.000000\n0.000000 7.850633 -0.000000\n0.000000 0.000000 5.032264\nCa Co Si O\n4 2 4 14\ndirect\n0.167905 0.332095 0.497746 Ca\n0.832095 0.667905 0.497746 Ca\n0.667905 0.167905 0.502253 Ca\n0.332095 0.832095 0.502253 Ca\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.858510 0.358510 0.933938 Si\n0.641489 0.858510 0.066061 Si\n0.358510 0.141490 0.066061 Si\n0.141490 0.641489 0.933938 Si\n0.000000 0.500000 0.816136 O\n0.500000 0.000000 0.183863 O\n0.642030 0.857969 0.745489 O\n0.857969 0.357969 0.254510 O\n0.082407 0.815420 0.776360 O\n0.184579 0.082407 0.223639 O\n0.315421 0.582407 0.776360 O\n0.917593 0.184579 0.776360 O\n0.582407 0.684579 0.223639 O\n0.417593 0.315421 0.223639 O\n0.357969 0.142031 0.745489 O\n0.684579 0.417593 0.776360 O\n0.815420 0.917593 0.223639 O\n0.142031 0.642030 0.254510 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Si",
"O"
],
"chemical_system": "Ca-Co-O-Si",
"density": 3.2900817614034565,
"density_atomic": 0.07738173695557315,
"volume": 310.1507014992312,
"volume_molar": 7.782379921837973,
"formula_full": "Ca4 Co2 Si4 O14",
"formula_reduced": "Ca2CoSi2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.3672586200000003,
"spacegroup": 113
}
]
}