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{
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{
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"structure_string": "Hg12 P4 O16\n1.0\n7.531562 0.000000 -2.693055\n0.000000 8.203914 0.000000\n-0.121299 0.000000 9.405602\nHg P O\n12 4 16\ndirect\n0.997828 0.221596 0.441478 Hg\n0.593668 0.388277 0.465623 Hg\n0.764395 0.947782 0.619857 Hg\n0.406331 0.611723 0.534377 Hg\n0.264396 0.552218 0.119856 Hg\n0.906331 0.888277 0.034378 Hg\n0.497828 0.278404 0.941478 Hg\n0.235604 0.052218 0.380144 Hg\n0.502171 0.721595 0.058522 Hg\n0.002171 0.778404 0.558522 Hg\n0.093668 0.111723 0.965623 Hg\n0.735604 0.447782 0.880144 Hg\n0.454353 0.938620 0.752570 P\n0.954353 0.561379 0.252571 P\n0.545646 0.061379 0.247430 P\n0.045646 0.438620 0.747430 P\n0.556905 0.062680 0.685191 O\n0.443095 0.937320 0.314809 O\n0.844250 0.468076 0.330527 O\n0.677687 0.161525 0.384662 O\n0.409478 0.184207 0.141596 O\n0.177687 0.338475 0.884661 O\n0.943095 0.562679 0.814809 O\n0.655750 0.968075 0.169474 O\n0.155750 0.531924 0.669474 O\n0.344250 0.031924 0.830526 O\n0.090522 0.684207 0.358404 O\n0.909478 0.315792 0.641596 O\n0.590521 0.815792 0.858405 O\n0.822313 0.661525 0.115339 O\n0.322313 0.838474 0.615339 O\n0.056905 0.437320 0.185191 O\n",
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{
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"structure_string": "Li1 Mg17 Al11\n1.0\n8.567259 -0.045200 3.008016\n-4.176515 7.480421 3.008016\n0.035123 0.059476 9.098595\nLi Mg Al\n1 17 11\ndirect\n0.366107 0.366108 0.815088 Li\n0.315628 0.601654 -0.000201 Mg\n0.394457 0.709662 0.605719 Mg\n0.001901 0.317761 0.399685 Mg\n0.287215 0.686217 0.314758 Mg\n0.601428 -0.001524 0.684912 Mg\n-0.001525 0.601429 0.684913 Mg\n0.686217 0.287215 0.314758 Mg\n0.342862 0.004037 0.996905 Mg\n0.004036 0.342863 0.996905 Mg\n0.709661 0.394458 0.605719 Mg\n0.601654 0.315628 -0.000201 Mg\n0.397952 0.397952 0.284820 Mg\n0.656690 0.656691 0.347470 Mg\n0.003219 0.003220 0.997630 Mg\n0.681069 0.681070 0.713312 Mg\n0.996118 0.996119 0.655596 Mg\n0.317761 0.001901 0.399685 Mg\n0.817188 0.002350 0.368434 Al\n0.818161 0.183736 0.813476 Al\n0.635100 0.000440 0.187495 Al\n0.000439 0.635100 0.187495 Al\n0.812720 0.631413 0.003076 Al\n0.002349 0.817188 0.368435 Al\n0.365624 0.180603 0.631096 Al\n0.190208 0.190208 0.175400 Al\n0.180603 0.365625 0.631096 Al\n0.183735 0.818161 0.813476 Al\n0.631412 0.812721 0.003076 Al\n",
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"structure_string": "Zr2 In4 Br12\n1.0\n7.252583 -0.000200 0.000044\n-0.000210 7.253122 -0.000115\n0.000076 0.000032 10.991357\nZr In Br\n2 4 12\ndirect\n0.500162 0.499925 0.499998 Zr\n0.000077 0.000243 -0.000006 Zr\n0.499568 0.999098 0.249918 In\n0.499248 0.999258 0.749912 In\n0.999522 0.500161 0.750098 In\n0.000005 0.500142 0.250115 In\n0.694493 0.806134 0.500076 Br\n0.500146 0.499779 0.741425 Br\n0.805767 0.306342 0.000108 Br\n0.194471 0.694117 -0.000079 Br\n0.306266 0.194484 0.000056 Br\n-0.000004 0.000410 0.758554 Br\n0.806359 0.305759 0.499953 Br\n-0.000040 -0.000036 0.241432 Br\n0.693975 0.805774 -0.000107 Br\n0.305798 0.193850 0.499878 Br\n0.500114 0.500171 0.258573 Br\n0.194075 0.694384 0.500096 Br\n",
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"structure_string": "Ba8 Al10\n1.0\n3.056952 -5.294798 -0.000000\n3.056952 5.294798 0.000000\n-0.000000 -0.000000 17.858155\nBa Al\n8 10\ndirect\n0.000000 0.000000 0.641987 Ba\n0.000000 0.000000 0.141987 Ba\n0.000000 0.000000 0.358013 Ba\n0.000000 0.000000 0.858012 Ba\n0.333333 0.666667 0.070051 Ba\n0.666667 0.333333 0.570051 Ba\n0.666667 0.333333 0.929949 Ba\n0.333333 0.666667 0.429949 Ba\n0.666667 0.333333 0.136056 Al\n0.333333 0.666667 0.636056 Al\n0.509945 0.490054 0.750000 Al\n0.490054 0.980109 0.250000 Al\n0.490054 0.509945 0.250000 Al\n0.980109 0.490054 0.750000 Al\n0.509946 0.019890 0.750000 Al\n0.333333 0.666667 0.863944 Al\n0.019890 0.509946 0.250000 Al\n0.666667 0.333333 0.363944 Al\n",
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"structure_string": "Ca6 Sn4 S14\n1.0\n-0.000000 0.000000 -6.915922\n0.000000 -7.083848 0.000000\n-11.790347 3.541923 -0.000000\nCa Sn S\n6 4 14\ndirect\n0.250000 0.201461 0.000000 Ca\n0.750000 0.798539 0.000000 Ca\n0.250000 0.403308 0.370236 Ca\n0.750000 0.966928 0.370236 Ca\n0.750000 0.596693 0.629764 Ca\n0.250000 0.033073 0.629764 Ca\n0.250000 0.841328 0.207950 Sn\n0.750000 0.366623 0.207950 Sn\n0.750000 0.158673 0.792050 Sn\n0.250000 0.633378 0.792050 Sn\n0.500000 0.075531 0.151061 S\n0.000000 0.075531 0.151061 S\n0.000000 0.639062 0.278123 S\n0.500000 0.639062 0.278123 S\n0.000000 0.360939 0.721877 S\n0.500000 0.360939 0.721877 S\n0.750000 0.388214 0.000000 S\n0.750000 0.950335 0.588413 S\n0.750000 0.361921 0.411587 S\n0.250000 0.049666 0.411587 S\n0.000000 0.924470 0.848940 S\n0.250000 0.611786 0.000000 S\n0.250000 0.638080 0.588413 S\n0.500000 0.924470 0.848940 S\n",
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"structure_string": "Ti4 Cl16\n1.0\n0.000000 9.582653 0.000833\n6.423192 0.000000 0.000000\n0.000000 -2.003917 -9.383601\nTi Cl\n4 16\ndirect\n0.250183 0.578465 0.630581 Ti\n0.749816 0.078465 0.869419 Ti\n0.749816 0.421535 0.369420 Ti\n0.250183 0.921535 0.130581 Ti\n0.691330 0.581129 0.549870 Cl\n0.308669 0.081129 0.950130 Cl\n0.073141 0.415673 0.694447 Cl\n0.926858 0.915673 0.805553 Cl\n0.926859 0.584327 0.305553 Cl\n0.073141 0.084327 0.194447 Cl\n0.188393 0.899526 0.572759 Cl\n0.811606 0.100474 0.427241 Cl\n0.691330 0.918870 0.049870 Cl\n0.188393 0.600473 0.072759 Cl\n0.433216 0.923160 0.309718 Cl\n0.566783 0.423160 0.190282 Cl\n0.566783 0.076840 0.690282 Cl\n0.433216 0.576840 0.809718 Cl\n0.811606 0.399526 0.927241 Cl\n0.308669 0.418870 0.450130 Cl\n",
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{
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"created_at": "2022-09-04T14:35:41.865488Z",
"updated_at": "2022-09-04T14:35:41.865512Z",
"structure_string": "Na5 H29 I2 O24\n1.0\n8.035751 0.235874 4.089240\n-0.225732 8.822903 1.995342\n0.609903 0.247856 8.503735\nNa H I O\n5 29 2 24\ndirect\n0.239753 0.106617 0.146922 Na\n0.760246 0.893383 0.853078 Na\n0.000000 0.000000 0.000000 Na\n0.268390 0.368215 0.373044 Na\n0.731609 0.631785 0.626956 Na\n0.052179 0.081492 0.627250 H\n0.107438 0.696409 0.418350 H\n0.892561 0.303590 0.581651 H\n0.056213 0.723390 0.262065 H\n0.943786 0.276609 0.737935 H\n0.736381 0.572371 0.971076 H\n0.930368 0.604786 0.809977 H\n0.947820 -0.081492 0.372751 H\n0.000846 0.345652 0.920621 H\n-0.000846 0.654348 0.079379 H\n0.828009 0.252942 0.080758 H\n0.171991 0.747058 0.919243 H\n0.263618 0.427628 0.028925 H\n0.155474 0.926299 0.640461 H\n0.069632 0.395213 0.190023 H\n0.495832 0.843977 0.857640 H\n0.844526 0.073701 0.359539 H\n0.500439 0.561310 0.243761 H\n0.500000 -0.000000 0.000000 H\n0.399137 0.819621 0.176763 H\n0.600862 0.180379 0.823237 H\n0.322211 0.204908 0.742335 H\n0.499560 0.438690 0.756239 H\n0.393470 0.043462 0.778663 H\n0.606529 0.956538 0.221337 H\n0.508111 0.161744 0.324672 H\n0.491889 0.838256 0.675329 H\n0.677789 0.795092 0.257665 H\n0.504168 0.156023 0.142361 H\n0.334520 0.594369 0.615908 I\n0.665480 0.405631 0.384092 I\n0.707604 0.893401 0.164602 O\n0.429110 0.139534 0.284132 O\n0.570890 0.860466 0.715869 O\n0.957619 0.025293 0.302155 O\n-0.008184 0.280140 0.602342 O\n0.008184 0.719861 0.397658 O\n0.810501 0.636021 0.843043 O\n0.292396 0.106599 0.835398 O\n0.189499 0.363979 0.156958 O\n0.042381 0.974707 0.697845 O\n0.407434 0.886242 0.062958 O\n0.676177 0.212676 0.347367 O\n0.597270 0.620014 0.435715 O\n0.402730 0.379986 0.564286 O\n0.115884 0.523207 0.794927 O\n0.884116 0.476793 0.205074 O\n0.585135 0.479837 0.194628 O\n0.414865 0.520163 0.805372 O\n0.323823 0.787323 0.652633 O\n0.691888 0.359142 0.592958 O\n0.308112 0.640858 0.407042 O\n0.928187 0.255533 0.953644 O\n0.592566 0.113758 0.937042 O\n0.071812 0.744467 0.046356 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Na",
"H",
"I",
"O"
],
"chemical_system": "H-I-Na-O",
"density": 2.2487319024514973,
"density_atomic": 0.10390769649404437,
"volume": 577.4355704578534,
"volume_molar": 5.795663808546817,
"formula_full": "Na5 H29 I2 O24",
"formula_reduced": "Na5H29(IO12)2",
"formula_anonymous": "A2B5C24D29",
"energy_above_hull": 2.780521525833333,
"spacegroup": 2
}
]
}