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"structure_string": "K1 Ni1 Au3 C6 N6\n1.0\n6.687148 0.000000 -0.000000\n-3.343574 5.791240 0.000000\n0.000000 0.000000 7.792918\nK Ni Au C N\n1 1 3 6 6\ndirect\n0.666667 0.333333 0.500000 K\n0.000000 0.000000 0.500000 Ni\n0.496594 0.503406 0.000000 Au\n0.006813 0.503406 0.000000 Au\n0.496595 0.993188 0.000000 Au\n0.338048 0.992730 0.784541 C\n0.007270 0.345317 0.784541 C\n0.007270 0.661952 0.215460 C\n0.338048 0.345317 0.215460 C\n0.654684 0.661952 0.784541 C\n0.654684 0.992730 0.215460 C\n0.242245 0.245936 0.339916 N\n0.754065 0.757756 0.660085 N\n0.242245 0.996308 0.660085 N\n0.754065 0.996308 0.339916 N\n0.003692 0.757756 0.339916 N\n0.003692 0.245936 0.660085 N\n",
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{
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"updated_at": "2022-09-04T14:35:42.247977Z",
"structure_string": "Rb1 Cd1 Ag3 C6 N6\n1.0\n6.870921 0.000000 -0.000000\n-3.435461 5.950392 -0.000000\n-0.000000 0.000000 8.489219\nRb Cd Ag C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.000000 Rb\n0.000000 0.000000 0.000000 Cd\n0.508280 0.016559 0.500000 Ag\n0.508280 0.491720 0.500000 Ag\n0.983441 0.491720 0.500000 Ag\n0.986540 0.344130 0.291944 C\n0.357589 0.344130 0.708056 C\n0.986540 0.642410 0.708056 C\n0.655870 0.642410 0.291944 C\n0.655870 0.013460 0.708056 C\n0.357589 0.013460 0.291944 C\n0.990531 0.262515 0.172125 N\n0.737485 0.728016 0.172125 N\n0.737485 0.009469 0.827875 N\n0.271984 0.262515 0.827875 N\n0.271984 0.009469 0.172125 N\n0.990531 0.728016 0.827875 N\n",
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{
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"structure_string": "K1 Ni1 Au3 C6 N6\n1.0\n3.344242 -5.792398 -0.000000\n3.344242 5.792398 -0.000000\n0.000000 0.000000 7.791956\nK Ni Au C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.500000 K\n0.000000 0.000000 0.500000 Ni\n0.503412 0.006825 0.000000 Au\n0.503412 0.496588 0.000000 Au\n0.993174 0.496587 0.000000 Au\n0.661945 0.654679 0.215472 C\n0.992734 0.338054 0.215472 C\n0.345321 0.007266 0.215472 C\n0.345321 0.338055 0.784528 C\n0.661945 0.007266 0.784528 C\n0.992734 0.654679 0.784528 C\n-0.003674 0.242228 0.339913 N\n0.757772 0.003673 0.660088 N\n0.245902 0.242228 0.660088 N\n-0.003674 0.754098 0.660088 N\n0.245902 0.003674 0.339913 N\n0.757771 0.754098 0.339913 N\n",
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{
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"structure_string": "K1 Ni1 Au3 C6 N6\n1.0\n6.687179 0.000000 -0.000000\n-3.343590 5.791267 0.000000\n-0.000000 0.000000 7.793180\nK Ni Au C N\n1 1 3 6 6\ndirect\n0.666667 0.333333 0.500000 K\n0.000000 0.000000 0.500000 Ni\n0.496620 0.503380 0.000000 Au\n0.006760 0.503380 0.000000 Au\n0.496620 0.993240 0.000000 Au\n0.338042 0.992753 0.784553 C\n0.007248 0.345289 0.784553 C\n0.007248 0.661959 0.215447 C\n0.338042 0.345289 0.215447 C\n0.654711 0.661959 0.784553 C\n0.654711 0.992753 0.215447 C\n0.242224 0.245918 0.339898 N\n0.754082 0.757777 0.660102 N\n0.242224 0.996307 0.660102 N\n0.754083 0.996307 0.339898 N\n0.003694 0.757777 0.339898 N\n0.003694 0.245918 0.660102 N\n",
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{
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"created_at": "2022-09-04T14:38:12.371337Z",
"updated_at": "2022-09-04T14:38:12.371357Z",
"structure_string": "Zn3 Ga1 B6 P1 O12\n1.0\n6.628302 0.000000 0.000000\n-2.209435 6.282905 0.000000\n-2.209435 -3.141453 5.441155\nZn Ga B P O\n3 1 6 1 12\ndirect\n0.000049 0.000001 0.665286 Zn\n0.000048 0.665285 -0.000000 Zn\n0.334764 0.334714 0.334715 Zn\n0.654529 -0.000000 -0.000000 Ga\n0.750351 0.247878 0.501676 B\n0.248676 0.746202 0.498325 B\n0.502473 0.752122 0.253798 B\n0.248676 0.498325 0.746203 B\n0.502474 0.253798 0.752123 B\n0.750351 0.501675 0.247878 B\n0.993740 -0.000000 -0.000000 P\n-0.000024 0.431474 0.713165 O\n0.720456 0.427072 -0.000000 O\n0.706950 0.275920 0.275920 O\n0.568501 0.568526 0.281691 O\n0.568501 0.281691 0.568526 O\n0.431030 0.724080 -0.000000 O\n0.286810 0.718309 0.286835 O\n0.293384 0.572928 0.572928 O\n0.431030 0.000001 0.724081 O\n-0.000025 0.713165 0.431474 O\n0.720457 0.000000 0.427073 O\n0.286811 0.286836 0.718310 O\n",
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"structure_string": "Ag2 Hg6 Sb2 O12\n1.0\n7.035411 -0.014655 0.303364\n0.289933 7.029450 0.303364\n-0.015303 -0.014655 7.041931\nAg Hg Sb O\n2 6 2 12\ndirect\n0.750000 0.749999 0.749999 Ag\n0.250000 0.250000 0.250000 Ag\n0.908864 0.249999 0.591135 Hg\n0.591136 0.908863 0.249999 Hg\n0.250000 0.591135 0.908863 Hg\n0.408864 0.091135 0.750000 Hg\n0.750000 0.408863 0.091136 Hg\n0.091136 0.750000 0.408863 Hg\n0.500000 0.499999 0.499999 Sb\n0.000000 0.000000 0.000000 Sb\n0.004745 0.288255 0.991581 O\n0.788255 0.504744 0.491580 O\n0.508419 0.211744 0.495254 O\n0.495255 0.508418 0.211744 O\n0.211745 0.495254 0.508418 O\n0.711745 0.008418 0.995254 O\n0.995254 0.711744 0.008418 O\n0.008419 0.995254 0.711744 O\n0.491581 0.788255 0.504744 O\n0.504745 0.491580 0.788255 O\n0.991581 0.004744 0.288255 O\n0.288255 0.991581 0.004744 O\n",
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"created_at": "2022-09-04T14:38:13.706677Z",
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"structure_string": "K1 Cd1 N3 O6\n1.0\n5.733485 -0.000000 -0.000000\n0.000000 5.733485 -0.000000\n-0.000000 0.000000 5.733485\nK Cd N O\n1 1 3 6\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.717886 O\n0.000000 0.717886 0.500000 O\n0.000000 0.282113 0.500000 O\n0.500000 0.000000 0.282113 O\n0.282113 0.500000 0.000000 O\n0.717886 0.500000 0.000000 O\n",
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"created_at": "2022-09-04T14:38:28.964422Z",
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"structure_string": "Na2 Sr6 Bi2 O12\n1.0\n7.007306 -0.008358 -0.163340\n-0.166997 7.005322 -0.163340\n-0.008171 -0.008358 7.009206\nNa Sr Bi O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.749999 0.750000 Na\n0.750000 0.398919 0.101080 Sr\n0.898920 0.250000 0.601081 Sr\n0.101080 0.750000 0.398920 Sr\n0.250000 0.601080 0.898920 Sr\n0.398920 0.101080 0.750000 Sr\n0.601080 0.898919 0.250000 Sr\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.445515 0.793564 0.573112 O\n0.926888 0.706435 0.054485 O\n0.293564 0.945514 0.073112 O\n0.945515 0.073111 0.293565 O\n0.426888 0.554485 0.206436 O\n0.573112 0.445514 0.793565 O\n0.073112 0.293564 0.945515 O\n0.206436 0.426888 0.554486 O\n0.793565 0.573111 0.445515 O\n0.054485 0.926888 0.706436 O\n0.554486 0.206435 0.426888 O\n0.706436 0.054485 0.926889 O\n",
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"created_at": "2022-09-04T14:38:30.069069Z",
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"structure_string": "Ca6 Mn2 Zn2 O12\n1.0\n6.362175 0.010280 -0.206773\n-0.213936 6.358585 -0.206773\n0.009924 0.010280 6.365526\nCa Mn Zn O\n6 2 2 12\ndirect\n0.250000 0.613478 0.886523 Ca\n0.886523 0.250001 0.613479 Ca\n0.386522 0.113478 0.750001 Ca\n0.750000 0.386521 0.113478 Ca\n0.113478 0.749998 0.386522 Ca\n0.613478 0.886521 0.250001 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500001 0.500001 Mn\n0.250000 0.250000 0.250001 Zn\n0.749999 0.749999 0.750002 Zn\n0.713051 0.047528 0.917852 O\n0.213049 0.417851 0.547528 O\n0.952473 0.082149 0.286950 O\n0.082148 0.286950 0.952473 O\n0.286950 0.952471 0.082149 O\n0.917852 0.713049 0.047528 O\n0.047526 0.917850 0.713051 O\n0.452471 0.786950 0.582150 O\n0.582149 0.452472 0.786951 O\n0.786949 0.582149 0.452473 O\n0.547528 0.213050 0.417851 O\n0.417850 0.547527 0.213050 O\n",
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"created_at": "2022-09-04T14:36:01.776330Z",
"updated_at": "2022-09-04T14:36:01.776357Z",
"structure_string": "K4 H12 S4 O24\n1.0\n9.060110 3.820911 -0.152429\n-9.060110 3.820911 0.152429\n-0.017078 -0.000000 7.399165\nK H S O\n4 12 4 24\ndirect\n0.201139 0.558772 0.120920 K\n0.558772 0.201139 0.379081 K\n0.798860 0.441228 0.879081 K\n0.441227 0.798861 0.620920 K\n0.136302 0.235083 0.922385 H\n0.764917 0.863697 0.422384 H\n0.863697 0.764917 0.077616 H\n0.166372 0.072602 0.378690 H\n0.072602 0.166372 0.121311 H\n0.235083 0.136302 0.577616 H\n0.927398 0.833627 0.878690 H\n0.282799 0.356745 0.448874 H\n0.356744 0.282799 0.051127 H\n0.717200 0.643255 0.551127 H\n0.643255 0.717201 0.948874 H\n0.833627 0.927398 0.621311 H\n0.707479 0.012404 0.142765 S\n0.012404 0.707479 0.357236 S\n0.292520 0.987596 0.857236 S\n0.987596 0.292520 0.642765 S\n0.910455 0.537299 0.249195 O\n0.462701 0.089545 0.749195 O\n0.089544 0.462701 0.750806 O\n0.801752 0.203320 0.086730 O\n0.732610 0.814124 0.548089 O\n0.198248 0.796679 0.913271 O\n0.796679 0.198248 0.586730 O\n0.814124 0.732610 0.951912 O\n0.537299 0.910455 0.250806 O\n0.203320 0.801752 0.413271 O\n0.006755 0.166129 0.713788 O\n0.707813 0.532567 0.542449 O\n0.993245 0.833870 0.286213 O\n0.833870 0.993245 0.213787 O\n0.088657 0.363091 0.439779 O\n0.363091 0.088657 0.060221 O\n0.911342 0.636909 0.560221 O\n0.636908 0.911343 0.939780 O\n0.292186 0.467433 0.457552 O\n0.467433 0.292186 0.042449 O\n0.185876 0.267390 0.048089 O\n0.532567 0.707813 0.957552 O\n0.166129 0.006755 0.786213 O\n0.267389 0.185876 0.451911 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S",
"density": 2.20663425437458,
"density_atomic": 0.08589273684843872,
"volume": 512.2668297045863,
"volume_molar": 7.011233988999926,
"formula_full": "K4 H12 S4 O24",
"formula_reduced": "KH3SO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 2.4351462727272724,
"spacegroup": 15
}
]
}