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{
"id": "jvasp-38877",
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"structure_string": "Nb4 Se8 S4 N8 Cl4 F24\n1.0\n7.907840 0.000000 0.000000\n0.000000 9.899342 -3.393660\n0.000000 -0.130489 12.115938\nNb Se S N Cl F\n4 8 4 8 4 24\ndirect\n0.821350 0.911591 0.683438 Nb\n0.178650 0.088409 0.316562 Nb\n0.321350 0.588409 0.816562 Nb\n0.678650 0.411591 0.183438 Nb\n0.821617 0.719531 0.023350 Se\n0.917057 0.323594 0.650103 Se\n0.417057 0.176406 0.849898 Se\n0.321617 0.780469 0.476650 Se\n0.678383 0.219531 0.523350 Se\n0.082943 0.676406 0.349898 Se\n0.582943 0.823594 0.150102 Se\n0.178383 0.280469 0.976650 Se\n0.231804 -0.006845 0.943306 S\n0.731804 0.506845 0.556694 S\n0.768196 0.006845 0.056694 S\n0.268196 0.493155 0.443306 S\n0.893408 0.480641 0.624751 N\n0.377757 0.623120 0.495233 N\n0.106592 0.519359 0.375249 N\n0.606592 0.980641 0.124751 N\n0.122243 0.123120 -0.004767 N\n0.393408 0.019359 0.875249 N\n0.622243 0.376880 0.504767 N\n0.877757 0.876879 0.004767 N\n0.801575 0.361901 0.834231 Cl\n0.698425 0.861901 0.334230 Cl\n0.301575 0.138099 0.665770 Cl\n0.198425 0.638099 0.165770 Cl\n0.723541 0.279943 0.257665 F\n0.090467 0.601716 0.874397 F\n0.110898 0.234060 0.458563 F\n0.445322 0.434493 0.230994 F\n0.143407 0.952691 0.395689 F\n0.776459 0.779942 0.757665 F\n0.259431 0.444009 0.674869 F\n0.909533 0.398284 0.125603 F\n0.054678 0.934493 0.730994 F\n0.643407 0.547308 0.104311 F\n0.610898 0.265940 0.041437 F\n0.276459 0.720057 0.742335 F\n0.856593 0.047308 0.604311 F\n0.590467 0.898284 0.625603 F\n0.889102 0.765940 0.541437 F\n0.240569 0.944009 0.174869 F\n0.389102 0.734060 0.958563 F\n0.759431 0.055991 0.825131 F\n0.945322 0.065507 0.269006 F\n0.554678 0.565507 0.769006 F\n0.223541 0.220057 0.242335 F\n0.356593 0.452691 0.895689 F\n0.409533 0.101716 0.374397 F\n0.740569 0.555991 0.325131 F\n",
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{
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"structure_string": "Al1 Cu1 H28 S2 Cl1 O22\n1.0\n6.275238 -0.004171 -0.513361\n1.696435 13.101463 -0.429325\n-0.003194 -0.002692 6.206551\nAl Cu H S Cl O\n1 1 28 2 1 22\ndirect\n0.500001 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Cu\n0.221342 0.318048 0.371666 H\n0.778658 0.681952 0.628335 H\n0.642192 0.680442 0.391666 H\n0.533704 0.279948 0.910608 H\n0.466296 0.720052 0.089393 H\n0.283755 0.311555 0.951654 H\n0.716246 0.688445 0.048347 H\n0.885827 0.400480 0.991798 H\n0.114173 0.599520 0.008203 H\n0.151624 0.526633 0.216002 H\n0.848376 0.473367 0.783999 H\n0.718503 0.453669 0.362718 H\n0.281497 0.546331 0.637283 H\n0.357808 0.319558 0.608335 H\n0.493361 0.610720 0.647101 H\n0.506639 0.389280 0.352900 H\n0.713103 0.133002 0.349238 H\n0.517860 0.806555 0.582533 H\n0.482140 0.193445 0.417468 H\n0.879855 0.898267 0.534058 H\n0.120145 0.101733 0.465943 H\n0.286897 0.866998 0.650763 H\n0.199336 0.092888 0.726466 H\n0.311091 0.909148 0.171486 H\n0.688910 0.090852 0.828515 H\n0.694944 0.969802 0.877092 H\n0.800665 0.907112 0.273535 H\n0.305057 0.030198 0.122909 H\n0.016256 0.806570 0.933095 S\n0.983744 0.193430 0.066906 S\n-0.000000 0.500000 0.500000 Cl\n0.376408 0.972776 0.215665 O\n0.623592 0.027224 0.784336 O\n0.421522 0.557339 0.714343 O\n0.578478 0.442661 0.285658 O\n0.596447 0.671718 0.129620 O\n0.797875 0.462178 0.927676 O\n0.230356 0.068095 0.575989 O\n0.403553 0.328282 0.870381 O\n0.202126 0.537822 0.072325 O\n0.769645 0.931905 0.424012 O\n0.054924 0.842045 0.716131 O\n0.430896 0.876276 0.601444 O\n0.785376 0.196609 0.920400 O\n0.214624 0.803391 0.079601 O\n0.159628 0.121900 0.977968 O\n0.840373 0.878100 0.022032 O\n0.945076 0.157954 0.283870 O\n0.052058 0.297337 0.090366 O\n0.947942 0.702663 0.909635 O\n0.633980 0.694983 0.552684 O\n0.569105 0.123724 0.398557 O\n0.366020 0.305017 0.447317 O\n",
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{
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"structure_string": "H2 C4 S4 N2 O2\n1.0\n3.668600 -0.028713 0.012426\n-0.410142 4.185795 -0.115653\n-0.001905 -0.085119 13.182298\nH C S N O\n2 4 4 2 2\ndirect\n0.782700 0.210192 0.155810 H\n0.282705 0.210191 0.655810 H\n0.836067 0.670456 0.207871 C\n0.336070 0.670455 0.707871 C\n0.331303 0.179369 0.808284 C\n0.831301 0.179370 0.308284 C\n0.480928 0.303866 0.919004 S\n-0.019071 0.303866 0.419004 S\n0.001923 0.795100 0.098089 S\n0.501927 0.795100 0.598089 S\n0.766561 0.345211 0.223143 N\n0.266564 0.345210 0.723143 N\n0.737354 0.843783 0.290507 O\n0.237357 0.843783 0.790507 O\n",
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{
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"structure_string": "K2 Hg2 C4 I2 N4\n1.0\n4.376511 0.000000 0.000000\n-2.188256 8.057339 0.000000\n0.000000 -0.000000 9.700226\nK Hg C I N\n2 2 4 2 4\ndirect\n0.764126 0.528254 0.750000 K\n0.235873 0.471746 0.250000 K\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.877261 0.754526 0.057038 C\n0.122738 0.245474 0.942963 C\n0.122738 0.245474 0.557038 C\n0.877261 0.754526 0.442963 C\n0.553926 0.107852 0.250000 I\n0.446073 0.892149 0.750000 I\n0.807230 0.614463 0.087364 N\n0.192768 0.385537 0.587364 N\n0.807230 0.614463 0.412636 N\n0.192768 0.385537 0.912636 N\n",
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"chemical_system": "C-H-N-O-S",
"density": 1.9120889657253952,
"density_atomic": 0.07818060853299391,
"volume": 179.07253809736844,
"volume_molar": 7.702857361948681,
"formula_full": "H2 C4 S2 N2 O4",
"formula_reduced": "HC2SNO2",
"formula_anonymous": "ABCD2E2",
"energy_above_hull": 4.297761464285714,
"spacegroup": 1
},
{
"id": "jvasp-53214",
"created_at": "2022-09-04T14:37:34.088178Z",
"updated_at": "2022-09-04T14:37:34.088205Z",
"structure_string": "Na4 Zr8 S4 N8 Cl4\n1.0\n0.000000 6.379323 -0.001584\n7.323312 0.000000 0.000000\n0.000000 -2.077595 -9.939141\nNa Zr S N Cl\n4 8 4 8 4\ndirect\n0.738255 0.875962 0.992456 Na\n0.238255 0.624038 0.992456 Na\n0.761744 0.375962 0.007543 Na\n0.261744 0.124038 0.007543 Na\n0.472967 0.633136 0.632748 Zr\n0.554238 0.880762 0.372659 Zr\n0.945760 0.380762 0.627340 Zr\n0.054238 0.619238 0.372659 Zr\n0.445761 0.119238 0.627340 Zr\n0.527031 0.366864 0.367251 Zr\n0.972967 0.866864 0.632748 Zr\n0.027032 0.133136 0.367251 Zr\n0.646676 0.122856 0.189797 S\n0.146676 0.377144 0.189797 S\n0.853323 0.622856 0.810203 S\n0.353323 0.877144 0.810203 S\n0.902560 0.866382 0.411752 N\n0.402561 0.633618 0.411752 N\n0.872409 0.385920 0.412643 N\n0.372410 0.114080 0.412644 N\n0.127589 0.614080 0.587356 N\n0.597438 0.366382 0.588247 N\n0.097438 0.133618 0.588247 N\n0.627589 0.885920 0.587356 N\n0.135869 0.870040 0.169737 Cl\n0.635868 0.629960 0.169737 Cl\n0.364130 0.370040 0.830263 Cl\n0.864130 0.129960 0.830263 Cl\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Na",
"Zr",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-Na-S-Zr",
"density": 4.305043825292126,
"density_atomic": 0.060298222490366274,
"volume": 464.3586302145723,
"volume_molar": 9.987260836689082,
"formula_full": "Na4 Zr8 S4 N8 Cl4",
"formula_reduced": "NaZr2SN2Cl",
"formula_anonymous": "ABCD2E2",
"energy_above_hull": 3.032955509642857,
"spacegroup": 14
}
]
}