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{
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"structure_string": "Zr4 Rh2\n1.0\n5.195146 -0.004394 -1.461857\n-2.981605 4.254452 -1.461768\n0.002229 0.004394 5.396904\nZr Rh\n4 2\ndirect\n0.163183 0.336817 0.499999 Zr\n0.836817 0.663182 0.499999 Zr\n0.336818 0.836818 0.173634 Zr\n0.663182 0.163182 0.826364 Zr\n0.249999 0.249999 0.999998 Rh\n0.750001 0.750000 0.000000 Rh\n",
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{
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"structure_string": "Na10 Fe6 F28\n1.0\n7.226892 0.000000 0.000000\n0.000000 7.372795 -0.076794\n0.000000 0.036323 10.362023\nNa Fe F\n10 6 28\ndirect\n0.312131 0.762633 0.748485 Na\n0.187869 0.262633 0.248485 Na\n0.687869 0.237366 0.251515 Na\n0.721494 0.222688 0.735977 Na\n0.221494 0.277311 0.764023 Na\n0.778506 0.722688 0.235977 Na\n0.000000 -0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.278506 0.777311 0.264023 Na\n0.812131 0.737366 0.751515 Na\n0.500000 -0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.499999 0.500000 Fe\n0.000000 0.499999 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.909082 0.750956 0.986018 F\n0.839869 0.453690 0.853108 F\n0.090918 0.249043 0.013982 F\n0.034620 0.971484 0.183617 F\n0.486154 0.198022 0.891390 F\n0.758200 0.571472 0.541761 F\n0.258201 0.928526 0.958239 F\n0.590918 0.250957 0.486018 F\n0.534620 0.528515 0.316384 F\n0.284178 0.041280 0.389832 F\n0.465380 0.471484 0.683616 F\n0.513846 0.801977 0.108611 F\n0.013846 0.698021 0.391390 F\n0.569953 0.846578 0.866279 F\n0.339869 0.046309 0.646892 F\n0.069953 0.653420 0.633721 F\n0.741799 0.071473 0.041761 F\n0.215822 0.541279 0.889833 F\n0.930047 0.346579 0.366279 F\n0.160131 0.546309 0.146892 F\n0.430046 0.153421 0.133721 F\n0.784178 0.458720 0.110168 F\n0.965379 0.028515 0.816383 F\n0.660131 0.953690 0.353108 F\n0.409082 0.749042 0.513982 F\n0.715822 0.958719 0.610168 F\n0.986154 0.301977 0.608610 F\n0.241799 0.428527 0.458239 F\n",
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{
"id": "jvasp-95085",
"created_at": "2022-09-04T14:36:03.075010Z",
"updated_at": "2022-09-04T14:36:03.075038Z",
"structure_string": "K8 Bi4 Mo4 P4 O32\n1.0\n6.773372 0.000000 2.048018\n1.926686 10.564166 5.852640\n-0.001508 -0.031701 12.229722\nK Bi Mo P O\n8 4 4 4 32\ndirect\n0.121981 0.764915 0.424278 K\n0.621981 0.924278 0.264914 K\n0.811173 0.575722 0.235086 K\n0.878018 0.235086 0.575722 K\n0.188826 0.424278 0.764914 K\n0.311174 0.735086 0.075722 K\n0.378018 0.075722 0.735086 K\n0.688826 0.264914 0.924278 K\n0.250000 0.827826 0.672174 Bi\n0.750000 0.672175 0.827826 Bi\n0.250000 0.327826 0.172174 Bi\n0.750000 0.172174 0.327826 Bi\n0.168801 0.081199 0.081199 Mo\n0.331199 0.418802 0.418801 Mo\n0.831199 0.918802 0.918801 Mo\n0.668801 0.581199 0.581199 Mo\n0.250000 0.071827 0.428173 P\n0.750000 0.928174 0.571826 P\n0.250000 0.571827 0.928173 P\n0.750000 0.428174 0.071827 P\n0.430357 0.138555 0.338435 O\n0.413046 0.661943 0.601939 O\n0.661604 0.418826 0.643799 O\n0.160174 0.561347 0.063209 O\n0.161604 0.143800 0.918825 O\n0.676928 0.838057 0.898060 O\n0.715269 0.063210 0.561346 O\n0.913046 0.101940 0.161943 O\n0.724230 0.081175 0.856201 O\n0.215270 0.061346 0.563210 O\n0.086954 0.898061 0.838057 O\n0.823071 0.601940 0.661943 O\n0.338396 0.581175 0.356200 O\n0.660174 0.563210 0.061346 O\n0.339826 0.436791 0.938653 O\n0.907347 0.361445 0.161565 O\n0.069643 0.161565 0.361445 O\n0.323071 0.161943 0.101939 O\n0.775769 0.643800 0.418825 O\n0.224231 0.356201 0.581174 O\n0.275770 0.918826 0.143799 O\n0.176929 0.398061 0.338057 O\n0.784730 0.938654 0.436790 O\n0.569643 0.861446 0.661565 O\n0.839825 0.438654 0.936790 O\n0.284730 0.936791 0.438653 O\n0.407347 0.661565 0.861445 O\n0.092653 0.638555 0.838435 O\n0.586954 0.338057 0.398060 O\n0.592653 0.338435 0.138555 O\n0.838396 0.856201 0.081174 O\n0.930357 0.838435 0.638555 O\n",
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"structure_string": "Al4 Se4 Br12 N4\n1.0\n7.661098 0.038533 0.000000\n-3.301317 8.855755 0.000000\n0.000000 0.000000 9.873732\nAl Se Br N\n4 4 12 4\ndirect\n0.386239 0.158777 0.128591 Al\n0.113761 0.341223 0.628591 Al\n0.886239 0.658777 0.371409 Al\n0.613761 0.841223 0.871409 Al\n0.469806 0.631589 0.464425 Se\n0.530193 0.368411 0.535575 Se\n0.969807 0.131588 0.035575 Se\n0.030192 0.868412 0.964425 Se\n0.118485 0.712763 0.533694 Br\n0.685582 0.624936 0.828879 Br\n0.314418 0.375065 0.171121 Br\n0.381515 0.787238 0.033694 Br\n0.429042 0.046419 0.324235 Br\n0.070958 0.453581 0.824235 Br\n0.929042 0.546419 0.175765 Br\n0.814418 0.875065 0.328879 Br\n0.618485 0.212763 0.966306 Br\n0.570958 0.953581 0.675764 Br\n0.185582 0.124935 0.671121 Br\n0.881515 0.287237 0.466306 Br\n0.653530 0.549248 0.453589 N\n0.846470 0.950752 0.953589 N\n0.346470 0.450752 0.546411 N\n0.153530 0.049248 0.046411 N\n",
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"structure_string": "Mg2 Fe2 Si2 O10\n1.0\n5.015743 -0.288344 0.107276\n-1.486464 5.163625 -0.059771\n-1.448185 -2.234944 6.155539\nMg Fe Si O\n2 2 2 10\ndirect\n0.363851 0.215928 0.779175 Mg\n0.644651 0.773924 0.249921 Mg\n0.004249 0.494920 0.514557 Fe\n0.004253 0.494923 0.014557 Fe\n0.700083 0.817515 0.757848 Si\n0.308417 0.172333 0.271262 Si\n0.703064 0.632164 0.920914 O\n0.990778 0.850864 0.668321 O\n0.305433 0.357681 0.108195 O\n0.017717 0.138981 0.360787 O\n0.597804 0.291359 0.487150 O\n0.304802 0.865653 0.134503 O\n0.410694 0.698486 0.541964 O\n0.703694 0.124192 0.894609 O\n0.898485 0.549451 0.263918 O\n0.110013 0.440393 0.765195 O\n",
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"structure_string": "Sr4 Li4 Fe4 F24\n1.0\n5.227057 0.000000 -0.194495\n0.000000 8.676328 0.000000\n0.020553 0.000000 10.260154\nSr Li Fe F\n4 4 4 24\ndirect\n0.251928 0.285767 0.499857 Sr\n0.748073 0.785767 0.000143 Sr\n0.251927 0.214234 0.999856 Sr\n0.748072 0.714234 0.500143 Sr\n0.285684 0.919385 0.740075 Li\n0.714316 0.419385 0.759924 Li\n0.714316 0.080615 0.259924 Li\n0.285684 0.580615 0.240075 Li\n0.784466 0.417601 0.250304 Fe\n0.215534 0.917601 0.249695 Fe\n0.784466 0.082399 0.750304 Fe\n0.215534 0.582399 0.749695 Fe\n0.074485 0.092921 0.648381 F\n0.490023 0.547074 0.638313 F\n0.391997 0.773812 0.353078 F\n0.509977 0.452927 0.361686 F\n0.006426 0.457516 0.638880 F\n0.074486 0.407079 0.148382 F\n0.608003 0.226188 0.646922 F\n0.006426 0.042485 0.138880 F\n0.364382 0.420485 0.847813 F\n0.993574 0.542485 0.361119 F\n0.880103 0.247889 0.354216 F\n0.635617 0.579516 0.152186 F\n0.993574 0.957516 0.861119 F\n0.490023 0.952927 0.138313 F\n0.635617 0.920485 0.652186 F\n0.364383 0.079516 0.347813 F\n0.119897 0.752112 0.645784 F\n0.509976 0.047074 0.861686 F\n0.880103 0.252111 0.854215 F\n0.925515 0.907079 0.351618 F\n0.119897 0.747889 0.145784 F\n0.391996 0.726188 0.853077 F\n0.925514 0.592921 0.851618 F\n0.608004 0.273812 0.146922 F\n",
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"structure_string": "Ba7 Al4 Ge9\n1.0\n6.638392 0.037429 -1.397481\n-1.491168 6.468822 -1.397437\n-0.009304 -0.011668 13.666186\nBa Al Ge\n7 4 9\ndirect\n0.624939 0.624938 0.999999 Ba\n0.170256 0.616526 0.205663 Ba\n0.045587 0.545586 0.500000 Ba\n0.616526 0.170256 0.205663 Ba\n0.964603 0.410865 0.794336 Ba\n0.545587 0.045586 0.500000 Ba\n0.410864 0.964603 0.794336 Ba\n0.934702 0.934701 0.878900 Al\n0.055797 0.055798 0.121097 Al\n0.588613 0.588611 0.599696 Al\n0.988909 0.988909 0.400305 Al\n0.416091 0.416092 0.713871 Ge\n0.702206 0.702206 0.286137 Ge\n0.103137 0.103134 0.594272 Ge\n0.824122 0.210670 -0.000001 Ge\n0.194962 0.194963 0.311725 Ge\n0.883244 0.883248 0.688271 Ge\n0.210669 0.824121 -0.000001 Ge\n0.237636 0.237637 0.000001 Ge\n0.508851 0.508850 0.405730 Ge\n",
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"created_at": "2022-09-04T14:36:13.156171Z",
"updated_at": "2022-09-04T14:36:13.156191Z",
"structure_string": "Na2 Te3 Mo3 O16\n1.0\n6.628266 -0.075991 -3.050736\n-3.791317 6.629742 -0.687678\n-0.021667 -0.016236 7.668097\nNa Te Mo O\n2 3 3 16\ndirect\n0.500000 0.913162 0.086837 Na\n-0.000001 0.514316 0.485683 Na\n-0.000001 0.003850 0.996150 Te\n0.502453 0.394097 0.050892 Te\n0.497546 0.949107 0.605902 Te\n0.986704 0.489598 0.972282 Mo\n0.013295 0.027717 0.510401 Mo\n0.500000 0.422062 0.577937 Mo\n0.367106 0.569913 0.536450 O\n0.654969 0.934736 0.876098 O\n0.345031 0.123901 0.065263 O\n0.078274 0.289789 0.043371 O\n0.187284 0.706642 0.186193 O\n0.921725 0.956629 0.710210 O\n0.335660 0.294052 0.755996 O\n0.122462 0.555493 0.829810 O\n0.664339 0.244003 0.705948 O\n0.812715 0.813806 0.293357 O\n0.773501 0.379979 0.112536 O\n0.770864 0.597151 0.844575 O\n0.877538 0.170190 0.444506 O\n0.229135 0.155425 0.402849 O\n0.632894 0.463549 0.430086 O\n0.226498 0.887463 0.620021 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Te",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-Te",
"density": 4.834616535310578,
"density_atomic": 0.07184464527634007,
"volume": 334.05412341709615,
"volume_molar": 8.38217063615069,
"formula_full": "Na2 Te3 Mo3 O16",
"formula_reduced": "Na2Te3Mo3O16",
"formula_anonymous": "A2B3C3D16",
"energy_above_hull": 3.000239375,
"spacegroup": 5
}
]
}