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{
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"structure_string": "Na4 H8 C4 S4 O16 F12\n1.0\n6.741793 0.000000 0.000000\n0.000000 9.348771 -3.502765\n0.000000 -0.885218 10.268317\nNa H C S O F\n4 8 4 4 16 12\ndirect\n0.019589 0.544388 0.751274 Na\n0.480411 0.544388 0.251274 Na\n0.980411 0.455612 0.248727 Na\n0.519589 0.455612 0.748727 Na\n0.814386 0.741849 0.322229 H\n0.201519 0.266936 0.609925 H\n0.314387 0.258150 0.177771 H\n0.701519 0.733063 0.890075 H\n0.185613 0.258150 0.677771 H\n0.298481 0.266937 0.109925 H\n0.798481 0.733063 0.390075 H\n0.685613 0.741849 0.822230 H\n0.814495 0.107076 0.882508 C\n0.185504 0.892924 0.117493 C\n0.314496 0.892924 0.617493 C\n0.685504 0.107076 0.382508 C\n0.708777 0.294860 0.925994 S\n0.208777 0.705140 0.574007 S\n0.291223 0.705140 0.074007 S\n0.791223 0.294860 0.425994 S\n0.025676 0.727266 0.652854 O\n0.797003 0.368404 0.581322 O\n-0.025676 0.272734 0.347147 O\n0.118783 0.648540 0.138985 O\n0.525676 0.272734 0.847147 O\n0.202996 0.631596 0.418678 O\n0.796752 0.506223 0.897609 O\n0.703247 0.506223 0.397609 O\n0.296753 0.493777 0.602392 O\n0.702996 0.368404 0.081322 O\n0.297004 0.631596 0.918678 O\n0.881216 0.351460 0.861015 O\n0.474324 0.727266 0.152854 O\n0.618783 0.351460 0.361015 O\n0.203247 0.493777 0.102392 O\n0.381216 0.648540 0.638985 O\n0.494558 0.879656 0.555425 F\n0.505442 0.120344 0.444576 F\n0.189895 0.962358 0.563729 F\n0.994558 0.120344 0.944576 F\n0.810104 0.037642 0.436272 F\n0.168729 0.972441 0.260681 F\n0.310104 0.962358 0.063729 F\n0.689895 0.037641 0.936272 F\n0.331271 0.972441 0.760681 F\n0.831270 0.027559 0.739320 F\n0.005442 0.879656 0.055425 F\n0.668729 0.027559 0.239320 F\n",
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"structure_string": "P24\n1.0\n5.432660 0.010771 -0.884853\n-2.172194 10.559686 -0.870171\n0.060478 -0.058874 10.909360\nP\n24\ndirect\n0.084468 -0.008951 0.173026 P\n0.801623 0.490817 0.634275 P\n0.198379 0.509184 0.365726 P\n0.079349 0.365728 0.632999 P\n0.920652 0.634273 0.367002 P\n0.693382 0.300150 0.524266 P\n0.306620 0.699851 0.475735 P\n0.634768 0.679443 0.018078 P\n0.365234 0.320557 0.981923 P\n0.493131 0.679563 0.816273 P\n0.506870 0.320438 0.183727 P\n0.415931 0.822957 0.956556 P\n0.584070 0.177043 0.043445 P\n0.225842 0.621366 0.943396 P\n0.774159 0.378635 0.056604 P\n0.762662 0.987191 0.623851 P\n0.237339 0.012809 0.376149 P\n-0.009136 0.853197 0.699839 P\n0.009138 0.146804 0.300161 P\n0.173038 0.052756 0.691759 P\n0.826964 0.947244 0.308242 P\n0.915533 0.008951 0.826975 P\n0.243566 0.681854 0.268239 P\n0.756435 0.318147 0.731762 P\n",
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{
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"structure_string": "Ba1 Br1 Cl1\n1.0\n7.780118 -0.000000 -0.000000\n0.000000 7.780118 -0.000000\n-0.000000 -0.000000 10.344961\nBa Br Cl\n1 1 1\ndirect\n0.000000 0.000000 0.254185 Ba\n0.000000 0.000000 0.539083 Br\n0.000000 0.000000 -0.014172 Cl\n",
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{
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"structure_string": "Na3 Nd5 Cl18\n1.0\n3.774314 -6.537300 -0.000000\n3.774310 6.537302 -0.000000\n0.000000 -0.000000 12.685118\nNa Nd Cl\n3 5 18\ndirect\n0.666667 0.333333 0.500000 Na\n0.000000 0.000000 0.273271 Na\n0.000000 0.000000 0.726729 Na\n0.666667 0.333333 0.831277 Nd\n0.666667 0.333333 0.168724 Nd\n0.333333 0.666667 0.000000 Nd\n0.333333 0.666667 0.340526 Nd\n0.333333 0.666667 0.659474 Nd\n0.614093 0.700892 0.835740 Cl\n0.290829 0.905631 0.500000 Cl\n0.299107 0.913201 0.164260 Cl\n0.299107 0.913201 0.835740 Cl\n0.919062 0.612308 0.673173 Cl\n0.919062 0.612308 0.326827 Cl\n0.914727 0.609641 0.000000 Cl\n0.094368 0.385198 0.500000 Cl\n0.693246 0.080937 0.326827 Cl\n0.086799 0.385906 0.835740 Cl\n0.693246 0.080937 0.673173 Cl\n0.614093 0.700892 0.164260 Cl\n0.694915 0.085273 0.000000 Cl\n0.387691 0.306753 0.673173 Cl\n0.387691 0.306753 0.326827 Cl\n0.390359 0.305084 0.000000 Cl\n0.086799 0.385906 0.164260 Cl\n0.614802 0.709171 0.500000 Cl\n",
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"structure_string": "Tb6 Si4 Cl10 O12\n1.0\n7.320859 0.009340 1.217662\n-0.023964 7.320826 1.217662\n0.007561 0.007596 11.673761\nTb Si Cl O\n6 4 10 12\ndirect\n0.918801 0.414194 0.332095 Tb\n0.081200 0.585807 0.667904 Tb\n0.500000 0.000000 -0.000000 Tb\n0.414194 0.918801 0.332095 Tb\n0.000000 0.500000 -0.000000 Tb\n0.585806 0.081200 0.667904 Tb\n0.890431 0.182938 0.854838 Si\n0.109569 0.817063 0.145161 Si\n0.182937 0.890432 0.854838 Si\n0.817063 0.109569 0.145161 Si\n0.317258 0.894734 0.579180 Cl\n0.616634 0.616635 0.359437 Cl\n0.681946 0.681946 0.003741 Cl\n0.682743 0.105267 0.420819 Cl\n0.894733 0.317258 0.579180 Cl\n0.105267 0.682743 0.420819 Cl\n0.765263 0.765264 0.669543 Cl\n0.318054 0.318055 0.996258 Cl\n0.234737 0.234737 0.330457 Cl\n0.383366 0.383367 0.640562 Cl\n0.048420 0.048421 0.802811 O\n0.044141 0.605589 0.172395 O\n0.605588 0.044141 0.172395 O\n0.859207 0.140793 -0.000000 O\n0.955859 0.394412 0.827605 O\n0.951580 0.951581 0.197188 O\n0.394412 0.955860 0.827605 O\n0.692017 0.133296 0.827420 O\n0.133296 0.692018 0.827420 O\n0.866704 0.307983 0.172580 O\n0.307984 0.866705 0.172580 O\n0.140793 0.859208 -0.000000 O\n",
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"structure_string": "Cr8 Te16\n1.0\n3.833778 -6.640299 0.000000\n3.833778 6.640299 0.000000\n0.000000 0.000000 12.283267\nCr Te\n8 16\ndirect\n0.000000 0.500000 0.749984 Cr\n0.500000 0.500000 0.749984 Cr\n0.000000 0.000000 0.749973 Cr\n0.000000 0.000000 0.250028 Cr\n0.500000 -0.000000 0.749984 Cr\n0.500000 0.000000 0.250016 Cr\n0.500000 0.500000 0.250016 Cr\n-0.000000 0.500000 0.250016 Cr\n0.666667 0.333333 0.876203 Te\n0.666667 0.333333 0.376235 Te\n0.833338 0.166663 0.123807 Te\n0.833327 0.166674 0.623761 Te\n0.333347 0.166674 0.623761 Te\n0.333326 0.166663 0.123807 Te\n0.666674 0.833338 0.876193 Te\n0.333333 0.666667 0.123798 Te\n0.166663 0.833338 0.876193 Te\n0.166674 0.833327 0.376239 Te\n0.833327 0.666654 0.623761 Te\n0.333333 0.666667 0.623766 Te\n0.166674 0.333347 0.376239 Te\n0.166663 0.333326 0.876193 Te\n0.666654 0.833327 0.376239 Te\n0.833338 0.666674 0.123807 Te\n",
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"structure_string": "Rb2 W6 Cl18\n1.0\n4.653542 -8.060172 0.000000\n4.653544 8.060171 0.000000\n0.000000 0.000000 8.330429\nRb W Cl\n2 6 18\ndirect\n0.333333 0.666667 0.429093 Rb\n0.666667 0.333333 0.570907 Rb\n0.022623 0.827696 0.874102 W\n0.827695 0.805072 0.125898 W\n0.194927 0.022623 0.125898 W\n0.805072 0.977376 0.874102 W\n0.977376 0.172304 0.125898 W\n0.172304 0.194927 0.874102 W\n0.374984 0.421005 0.693633 Cl\n0.625016 0.578995 0.306367 Cl\n0.744458 0.172908 0.001126 Cl\n0.808524 0.783632 0.678518 Cl\n0.172908 0.428450 0.998875 Cl\n0.046021 0.625016 0.693633 Cl\n0.827091 0.571550 0.001126 Cl\n0.024893 0.808524 0.321482 Cl\n0.191475 0.216368 0.321482 Cl\n0.578995 0.953979 0.693633 Cl\n0.783631 0.975106 0.321482 Cl\n0.953979 0.374984 0.306367 Cl\n0.975106 0.191475 0.678518 Cl\n0.255541 0.827092 0.998875 Cl\n0.571550 0.744458 0.998875 Cl\n0.421005 0.046021 0.306367 Cl\n0.216368 0.024894 0.678518 Cl\n0.428450 0.255542 0.001126 Cl\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Rb",
"W",
"Cl"
],
"chemical_system": "Cl-Rb-W",
"density": 5.080904653485428,
"density_atomic": 0.041605234214880556,
"volume": 624.9213708476329,
"volume_molar": 14.474478689140794,
"formula_full": "Rb2 W6 Cl18",
"formula_reduced": "Rb(WCl3)3",
"formula_anonymous": "AB3C9",
"energy_above_hull": 2.154628200576924,
"spacegroup": 147
},
{
"id": "jvasp-56745",
"created_at": "2022-09-04T14:38:33.971503Z",
"updated_at": "2022-09-04T14:38:33.971523Z",
"structure_string": "Na8 P4 Se12\n1.0\n7.984350 0.000000 0.000000\n0.000000 8.816386 -1.056415\n0.000000 -0.018465 8.879434\nNa P Se\n8 4 12\ndirect\n0.250000 0.278081 0.221919 Na\n0.750000 0.221919 0.278081 Na\n0.152724 0.815200 0.184801 Na\n0.847276 0.184801 0.815199 Na\n0.250000 0.778082 0.721919 Na\n0.347276 0.315200 0.684801 Na\n0.652724 0.684801 0.315200 Na\n0.750000 0.721920 0.778081 Na\n0.552533 0.920402 0.079599 P\n0.947467 0.420402 0.579599 P\n0.447467 0.079599 0.920401 P\n0.052533 0.579599 0.420401 P\n0.462361 0.000292 0.311319 Se\n0.537639 -0.000292 0.688680 Se\n0.537639 0.311320 0.000292 Se\n0.172369 0.055494 0.944506 Se\n0.962361 0.811320 0.500292 Se\n0.962361 0.499708 0.188681 Se\n0.462361 0.688681 -0.000292 Se\n0.672369 0.444507 0.555494 Se\n0.327632 0.555494 0.444507 Se\n0.037639 0.188681 0.499708 Se\n0.037639 0.500293 0.811320 Se\n0.827632 0.944507 0.055494 Se\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"P",
"Se"
],
"chemical_system": "Na-P-Se",
"density": 3.335806853941689,
"density_atomic": 0.038406437545740045,
"volume": 624.895239799767,
"volume_molar": 15.680029559700632,
"formula_full": "Na8 P4 Se12",
"formula_reduced": "Na2PSe3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.9391456,
"spacegroup": 64
}
]
}