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{
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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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{
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{
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"created_at": "2022-09-04T14:36:18.711521Z",
"updated_at": "2022-09-04T14:36:18.711541Z",
"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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{
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"created_at": "2022-09-04T14:38:52.086457Z",
"updated_at": "2022-09-04T14:38:52.086494Z",
"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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{
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"created_at": "2022-09-04T14:35:42.134782Z",
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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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"structure_string": "K6 B6 S12\n1.0\n8.755984 -0.072915 -3.482747\n-5.111345 7.109622 -3.482747\n-0.037766 -0.072915 9.423128\nK B S\n6 6 12\ndirect\n0.700775 0.799223 0.249999 K\n0.799222 0.249999 0.700775 K\n0.299223 0.200775 0.749999 K\n0.749999 0.299223 0.200775 K\n0.200775 0.749999 0.299223 K\n0.249999 0.700775 0.799223 K\n0.865299 0.749999 0.634698 B\n0.749998 0.634698 0.865299 B\n0.634698 0.865299 0.749999 B\n0.134699 0.250000 0.365300 B\n0.365300 0.134699 0.249999 B\n0.249999 0.365300 0.134699 B\n0.249999 0.130458 0.369541 S\n0.978860 0.749999 0.521136 S\n0.749998 0.521137 0.978861 S\n0.521136 0.978861 0.749999 S\n0.021137 0.250000 0.478862 S\n0.249999 0.478862 0.021137 S\n0.478861 0.021138 0.249999 S\n0.749998 0.869541 0.630457 S\n0.869540 0.630457 0.749998 S\n0.369541 0.250000 0.130458 S\n0.130458 0.369541 0.250000 S\n0.630456 0.749999 0.869540 S\n",
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"structure_string": "Zn8 As16\n1.0\n7.768872 0.000000 0.000000\n0.000000 7.931889 -1.739809\n0.000000 -0.018556 9.399148\nZn As\n8 16\ndirect\n0.749460 0.393916 0.079911 Zn\n0.249460 0.106083 0.920089 Zn\n0.250540 0.606083 0.920088 Zn\n0.750540 0.893916 0.079911 Zn\n0.101311 0.223423 0.389329 Zn\n0.601311 0.276577 0.610671 Zn\n0.898689 0.776577 0.610671 Zn\n0.398689 0.723423 0.389329 Zn\n0.755702 0.107231 0.932431 As\n0.255702 0.392769 0.067569 As\n0.006281 0.937651 0.244009 As\n0.506281 0.562349 0.755990 As\n0.993719 0.062349 0.755990 As\n0.493719 0.437651 0.244010 As\n0.489004 0.932040 0.238399 As\n0.074802 0.719624 0.385640 As\n0.510995 0.067959 0.761601 As\n0.010996 0.432040 0.238399 As\n0.744297 0.607231 0.932431 As\n0.574802 0.780375 0.614360 As\n0.925198 0.280375 0.614360 As\n0.425198 0.219624 0.385640 As\n0.989004 0.567960 0.761601 As\n0.244298 0.892769 0.067569 As\n",
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"formula_reduced": "Ca(ScS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.7009829885714285,
"spacegroup": 62
},
{
"id": "jvasp-25908",
"created_at": "2022-09-04T14:38:30.257124Z",
"updated_at": "2022-09-04T14:38:30.257155Z",
"structure_string": "Na6 Sb6 As4 O28\n1.0\n0.000000 6.528426 0.017275\n7.349502 0.000000 0.000000\n0.000000 -3.762415 -12.083091\nNa Sb As O\n6 6 4 28\ndirect\n0.000000 0.000000 0.000000 Na\n0.538157 0.713288 0.433280 Na\n0.461844 0.286712 0.566719 Na\n0.538157 0.786712 0.933280 Na\n0.000000 0.500000 0.500000 Na\n0.461844 0.213288 0.066719 Na\n0.022871 0.240793 0.252497 Sb\n0.022871 0.259206 0.752497 Sb\n0.977130 0.759206 0.747503 Sb\n0.977130 0.740793 0.247503 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.582486 0.235649 0.338006 As\n0.582487 0.264351 0.838006 As\n0.417515 0.764351 0.661993 As\n0.417514 0.735649 0.161993 As\n0.074724 0.005753 0.803215 O\n0.038589 0.705526 0.907319 O\n0.925278 0.505753 0.696784 O\n0.961412 0.294473 0.092680 O\n0.294986 0.719813 0.763344 O\n0.105026 0.310345 0.916125 O\n0.705015 0.219813 0.736655 O\n0.608229 0.404138 0.429631 O\n0.894975 0.689655 0.083875 O\n0.074723 0.494247 0.303215 O\n0.961413 0.205526 0.592680 O\n0.682260 0.470468 0.904301 O\n0.391772 0.904138 0.070369 O\n0.038589 0.794473 0.407319 O\n0.671673 0.686809 0.248402 O\n0.328328 0.313190 0.751597 O\n0.894975 0.810344 0.583875 O\n0.391772 0.595862 0.570369 O\n0.682259 0.029532 0.404301 O\n0.317742 0.970468 0.595698 O\n0.105026 0.189655 0.416125 O\n0.671674 0.813190 0.748402 O\n0.608229 0.095862 0.929631 O\n0.705015 0.280186 0.236655 O\n0.317742 0.529532 0.095698 O\n0.925277 0.994246 0.196784 O\n0.294986 0.780186 0.263344 O\n0.328327 0.186810 0.251597 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"Sb",
"As",
"O"
],
"chemical_system": "As-Na-O-Sb",
"density": 4.632860216683636,
"density_atomic": 0.07595672206334864,
"volume": 579.2772358357379,
"volume_molar": 7.928384211969386,
"formula_full": "Na6 Sb6 As4 O28",
"formula_reduced": "Na3Sb3(AsO7)2",
"formula_anonymous": "A2B3C3D14",
"energy_above_hull": 2.3011667181818183,
"spacegroup": 14
}
]
}