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"structure_string": "Zn4 B6 O13\n1.0\n6.140703 0.000000 -2.171066\n-3.070351 5.318004 -2.171066\n-0.000000 -0.000000 6.513198\nZn B O\n4 6 13\ndirect\n0.305702 0.305702 0.305702 Zn\n-0.000000 0.694297 -0.000001 Zn\n0.000000 0.000000 0.694298 Zn\n0.694298 -0.000000 -0.000001 Zn\n0.500000 0.749999 0.249999 B\n0.500000 0.250000 0.750000 B\n0.750000 0.250000 0.499999 B\n0.250000 0.749999 0.499999 B\n0.750000 0.500000 0.249999 B\n0.250000 0.500000 0.750000 B\n0.555985 0.555985 0.279938 O\n0.000000 0.000000 0.000000 O\n0.720060 0.276045 0.276045 O\n0.276046 0.276045 0.720060 O\n0.555985 0.279939 0.555984 O\n0.279939 0.555985 0.555984 O\n0.444015 0.000000 0.723954 O\n0.276045 0.720060 0.276045 O\n0.444015 0.723954 -0.000001 O\n-0.000000 0.723954 0.444014 O\n0.723954 0.444015 -0.000001 O\n-0.000000 0.444015 0.723954 O\n0.723954 0.000000 0.444015 O\n",
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{
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"structure_string": "Li3 V1 Cr1 P4 O14\n1.0\n4.942688 -0.007049 0.022689\n-2.258042 6.635253 -0.010769\n-0.021402 -0.078883 8.180230\nLi V Cr P O\n3 1 1 4 14\ndirect\n0.829131 0.341626 0.137896 Li\n0.284692 0.092379 0.335758 Li\n0.167264 0.661842 0.648065 Li\n0.793840 0.277505 0.506680 V\n0.216066 0.727485 0.995185 Cr\n0.596348 0.477959 0.823477 P\n0.797105 0.913662 0.206607 P\n0.210744 0.082384 0.717254 P\n0.394673 0.522671 0.316375 P\n0.196828 0.497371 0.462993 O\n0.234780 0.512102 0.154853 O\n0.381753 0.593897 0.822596 O\n0.613603 0.912981 0.059327 O\n0.621678 0.745639 0.336620 O\n0.417798 0.241374 0.845943 O\n0.799113 0.525551 0.970498 O\n0.562530 0.371183 0.313060 O\n0.753526 0.499619 0.660156 O\n0.139444 0.879961 0.803198 O\n0.876632 0.113389 0.304280 O\n0.952288 0.147123 0.685081 O\n0.383126 0.080125 0.559295 O\n0.082668 0.877266 0.173699 O\n",
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{
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"structure_string": "Sc5 Cu5 O13\n1.0\n5.782426 -0.024875 0.017769\n0.932129 5.922944 0.000932\n2.900872 2.386567 7.900823\nSc Cu O\n5 5 13\ndirect\n0.700751 0.456307 0.110345 Sc\n0.101640 0.510388 0.296080 Sc\n0.499351 0.509857 0.499246 Sc\n0.899720 0.552381 0.690627 Sc\n0.300610 0.457679 0.904481 Sc\n0.430935 -0.001767 0.172957 Cu\n0.791591 0.005591 0.409594 Cu\n0.197084 0.013602 0.609176 Cu\n0.596189 0.996124 0.797549 Cu\n0.991674 0.995617 0.006996 Cu\n0.328311 0.042802 0.977237 O\n0.600361 0.330847 0.722023 O\n0.252682 0.684901 0.667686 O\n0.863513 0.950234 0.614698 O\n0.181077 0.342600 0.536533 O\n0.012474 0.659818 0.062294 O\n0.431077 0.668888 0.258338 O\n0.780380 0.330328 0.350751 O\n0.353656 0.319344 0.147297 O\n0.965463 0.331240 0.915341 O\n0.724628 0.050991 0.207232 O\n0.825680 0.683164 0.451638 O\n0.600992 0.662332 0.881162 O\n",
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{
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"created_at": "2022-09-04T14:35:50.643442Z",
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"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335712 4.335713 4.469798\n4.335712 -4.335713 4.469798\n4.335713 4.335712 -4.469798\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.985182 0.028049 0.650940 Na\n0.377108 0.334241 0.349059 Na\n0.971951 0.622892 0.957134 Na\n0.665759 0.014818 0.042866 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.749680 0.509571 0.267977 Si\n0.241594 0.481702 0.732022 Si\n0.518297 0.250320 0.759891 Si\n0.490429 0.758406 0.240109 Si\n0.000000 0.000000 0.000000 Cl\n0.410750 0.693817 0.982185 O\n0.571434 0.589250 0.283067 O\n0.690292 0.996926 0.389168 O\n0.698877 0.309709 0.306634 O\n0.003074 0.392242 0.693365 O\n0.990084 0.717176 0.433470 O\n0.283706 0.556613 0.566529 O\n0.282824 0.716294 0.272907 O\n0.443387 0.009916 0.727093 O\n0.306183 0.288367 0.716933 O\n0.711633 0.428566 0.017815 O\n0.607758 0.301123 0.610831 O\n",
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{
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"structure_string": "Ni5 Se4 Br2 O12\n1.0\n6.244640 0.013676 1.748055\n0.326397 7.019223 2.869615\n0.081391 -0.059226 7.680023\nNi Se Br O\n5 4 2 12\ndirect\n0.368908 0.309802 0.582269 Ni\n0.822906 0.873900 0.648106 Ni\n0.500000 0.000000 0.000000 Ni\n0.631092 0.690198 0.417731 Ni\n0.177094 0.126100 0.351894 Ni\n0.840752 0.307886 0.691248 Se\n0.159248 0.692113 0.308752 Se\n0.290331 0.833703 0.773866 Se\n0.709670 0.166297 0.226134 Se\n0.705313 0.659012 0.020011 Br\n0.294688 0.340988 0.979989 Br\n0.338412 0.595518 0.456785 O\n0.230645 0.927911 0.211719 O\n0.662560 0.953611 0.207738 O\n0.769355 0.072088 0.788281 O\n0.918890 0.696862 0.481368 O\n0.081111 0.303138 0.518632 O\n0.457310 0.202925 0.367999 O\n0.337440 0.046389 0.792262 O\n0.861481 0.094450 0.394850 O\n0.542690 0.797075 0.632000 O\n0.661588 0.404481 0.543215 O\n0.138519 0.905550 0.605150 O\n",
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"structure_string": "La6 Mg1 Si2 S14\n1.0\n10.372681 -0.000000 0.000000\n-5.186341 8.983005 0.000000\n-0.000000 -0.000000 5.768402\nLa Mg Si S\n6 1 2 14\ndirect\n0.642394 0.764808 0.754618 La\n0.122414 0.357606 0.754618 La\n0.235191 0.877585 0.754618 La\n0.357532 0.233706 0.245794 La\n0.876173 0.642467 0.245794 La\n0.766294 0.123826 0.245794 La\n0.000000 0.000000 0.510928 Mg\n0.333333 0.666666 0.171393 Si\n0.666667 0.333333 0.661610 Si\n0.524634 0.114272 0.522554 S\n0.114850 0.590791 0.029616 S\n0.409208 0.524059 0.029616 S\n0.475940 0.885149 0.029616 S\n0.837484 0.081806 0.751954 S\n0.918194 0.755677 0.751954 S\n0.755193 0.839621 0.272450 S\n0.160378 0.915571 0.272450 S\n0.084429 0.244807 0.272450 S\n0.589638 0.475365 0.522554 S\n0.666667 0.333333 0.027659 S\n0.333333 0.666666 0.536539 S\n0.244322 0.162515 0.751954 S\n0.885727 0.410362 0.522554 S\n",
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"formula_full": "Co4 B6 O13",
"formula_reduced": "Co4B6O13",
"formula_anonymous": "A4B6C13",
"energy_above_hull": 3.863754982608696,
"spacegroup": 217
},
{
"id": "jvasp-59095",
"created_at": "2022-09-04T14:38:38.601836Z",
"updated_at": "2022-09-04T14:38:38.601863Z",
"structure_string": "Na10 Sr1 Sn12\n1.0\n9.206096 -0.000000 -3.254847\n-4.603047 7.972712 -3.254847\n0.000000 0.000000 9.764539\nNa Sr Sn\n10 1 12\ndirect\n0.500000 0.250000 0.750000 Na\n-0.000000 -0.000000 0.385909 Na\n-0.000000 0.385908 -0.000000 Na\n0.385909 0.000000 -0.000000 Na\n0.614092 0.614091 0.614091 Na\n0.500000 0.750000 0.249999 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.250000 0.500000 0.750000 Na\n0.750000 0.500000 0.250000 Na\n0.000000 0.000000 0.000000 Sr\n0.810303 0.625530 -0.000001 Sn\n-0.000000 0.810302 0.625530 Sn\n0.815228 0.189697 0.189697 Sn\n0.189697 0.815227 0.189697 Sn\n0.810303 0.000000 0.625530 Sn\n0.189697 0.189697 0.815227 Sn\n-0.000000 0.625530 0.810302 Sn\n0.184772 0.374470 0.374470 Sn\n0.374470 0.184772 0.374470 Sn\n0.625530 0.810302 -0.000001 Sn\n0.625530 -0.000000 0.810303 Sn\n0.374470 0.374470 0.184772 Sn\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Na",
"Sr",
"Sn"
],
"chemical_system": "Na-Sn-Sr",
"density": 4.036206014163764,
"density_atomic": 0.03209183244644024,
"volume": 716.6932595197211,
"volume_molar": 18.765337785091177,
"formula_full": "Na10 Sr1 Sn12",
"formula_reduced": "Na10SrSn12",
"formula_anonymous": "AB10C12",
"energy_above_hull": 0.0,
"spacegroup": 217
}
]
}