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{
"id": "jvasp-33040",
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"structure_string": "Al4 Bi4 Se4 Cl16\n1.0\n9.686879 -0.029973 -3.064041\n-5.205542 8.169463 -3.064098\n0.016537 0.029965 10.159943\nAl Bi Se Cl\n4 4 4 16\ndirect\n0.145576 0.020612 0.730790 Al\n0.979388 0.710178 0.124964 Al\n0.289821 0.414785 0.269209 Al\n0.585216 0.854424 0.875035 Al\n0.787887 0.190069 0.721272 Bi\n0.468797 0.066615 0.278729 Bi\n0.809933 0.531204 0.597818 Bi\n0.933386 0.212114 0.402182 Bi\n0.735468 0.327544 0.294657 Se\n0.672457 0.967114 0.407924 Se\n0.032887 0.440810 0.705342 Se\n0.559190 0.264533 0.592077 Se\n0.194117 0.503388 0.417149 Cl\n0.554280 0.571285 0.382275 Cl\n0.032997 0.778484 0.955349 Cl\n0.360358 0.141015 0.950920 Cl\n0.827996 0.445721 0.017006 Cl\n0.858985 0.809905 0.219342 Cl\n0.086239 0.776968 0.582851 Cl\n0.223033 0.805883 0.309271 Cl\n0.922354 0.967004 0.745487 Cl\n0.190095 0.409437 0.049080 Cl\n0.189010 0.172004 0.617725 Cl\n0.221517 0.176868 0.254513 Cl\n0.590564 0.639644 0.780658 Cl\n0.496613 0.913761 0.690728 Cl\n0.823133 0.077646 0.044650 Cl\n0.428715 0.810990 0.982995 Cl\n",
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"structure_string": "Te2 Mo4 Se4 S2\n1.0\n3.349605 0.000003 -0.000045\n-1.674808 2.900823 -0.003707\n-0.000284 0.035929 26.563125\nTe Mo Se S\n2 4 4 2\ndirect\n0.333977 0.667949 0.817669 Te\n0.334035 0.668080 0.674500 Te\n0.333035 0.666072 0.008171 Mo\n0.333300 0.666585 0.493450 Mo\n0.666319 0.332652 0.255187 Mo\n0.667338 0.334676 0.746109 Mo\n0.332971 0.665943 0.317906 Se\n0.666409 0.332832 -0.054559 Se\n0.666337 0.332676 0.070905 Se\n0.332994 0.666000 0.192490 Se\n0.666638 0.333266 0.436344 S\n0.666633 0.333258 0.550574 S\n",
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{
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"structure_string": "Na4 U4 B4 O20\n1.0\n5.845986 0.000000 0.000000\n0.000000 6.861639 0.000000\n0.000000 0.000000 10.666401\nNa U B O\n4 4 4 20\ndirect\n0.610522 0.000000 0.250000 Na\n0.389478 0.500000 0.750000 Na\n0.610522 0.500000 0.250000 Na\n0.389478 0.000000 0.750000 Na\n0.897121 0.750000 0.564949 U\n0.102879 0.250000 0.435051 U\n0.897121 0.250000 0.935051 U\n0.102879 0.750000 0.064949 U\n0.205356 0.250000 0.149147 B\n0.794644 0.750000 0.850853 B\n0.205356 0.750000 0.350853 B\n0.794644 0.250000 0.649147 B\n0.345342 0.250000 0.547070 O\n0.345342 0.750000 0.952930 O\n0.134481 0.418145 0.088631 O\n0.677967 0.250000 0.760668 O\n0.148363 0.250000 0.827112 O\n0.865520 0.418145 0.588631 O\n0.322033 0.750000 0.239332 O\n0.134481 0.581855 0.411369 O\n0.851638 0.750000 0.172888 O\n0.654659 0.250000 0.047070 O\n0.322033 0.250000 0.260668 O\n0.134481 0.918145 0.411369 O\n0.677967 0.750000 0.739332 O\n0.134481 0.081855 0.088631 O\n0.865520 0.918145 0.911369 O\n0.148363 0.750000 0.672888 O\n0.865520 0.581855 0.911369 O\n0.865520 0.081855 0.588631 O\n0.654659 0.750000 0.452930 O\n0.851638 0.250000 0.327112 O\n",
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{
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"structure_string": "K1 Rb2 Ga1 F6\n1.0\n5.410628 0.000000 3.123827\n1.803543 5.101189 3.123827\n0.000000 0.000000 6.247655\nK Rb Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500001 K\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.217543 0.782457 0.782458 F\n0.217543 0.782457 0.217544 F\n0.782457 0.217543 0.782458 F\n0.217543 0.217543 0.782457 F\n0.782457 0.217543 0.217544 F\n0.782457 0.782457 0.217544 F\n",
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{
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"created_at": "2022-09-04T14:37:48.497130Z",
"updated_at": "2022-09-04T14:37:48.497156Z",
"structure_string": "Ag4 Hg2 S2 I4\n1.0\n7.234449 -0.000000 -0.000000\n0.000000 6.658572 -3.592854\n0.000000 -0.046749 7.879894\nAg Hg S I\n4 2 2 4\ndirect\n0.771840 0.178622 0.672903 Ag\n0.771840 0.505719 0.327097 Ag\n0.271839 0.494280 0.672903 Ag\n0.271839 0.821378 0.327097 Ag\n0.406435 0.025773 0.000000 Hg\n0.906435 0.974227 0.000000 Hg\n0.679060 0.208569 0.000000 S\n0.179060 0.791431 0.000000 S\n0.172514 0.138943 0.690161 I\n0.172514 0.448783 0.309839 I\n0.672514 0.861056 0.309839 I\n0.672514 0.551216 0.690161 I\n",
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{
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"structure_string": "Te2 W4 Se4 S2\n1.0\n3.345403 -0.000004 0.000006\n-1.672705 2.897225 0.000036\n0.000066 0.000564 36.106839\nTe W Se S\n2 4 4 2\ndirect\n0.333372 0.666772 0.332985 Te\n0.333422 0.666838 0.227155 Te\n0.333441 0.666897 0.093171 W\n0.333221 0.666454 0.473578 W\n0.666720 0.333453 0.280081 W\n0.666617 0.333188 0.656099 W\n0.333262 0.666486 0.702412 Se\n0.666568 0.333139 0.427195 Se\n0.666527 0.333088 0.519937 Se\n0.333304 0.666540 0.609735 Se\n0.666789 0.333578 0.051019 S\n0.666762 0.333559 0.135385 S\n",
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{
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"structure_string": "Li4 Ti4 Ni2 O12\n1.0\n5.130907 -0.037658 -0.000000\n-2.611021 4.417032 0.000000\n0.000000 -0.000000 10.253982\nLi Ti Ni O\n4 4 2 12\ndirect\n0.165513 0.665512 0.750000 Li\n0.334488 0.834487 0.250000 Li\n0.665513 0.165512 0.750000 Li\n0.834488 0.334487 0.250000 Li\n0.160180 0.839819 0.500000 Ti\n0.339820 0.660180 0.000000 Ti\n0.660181 0.339819 0.000000 Ti\n0.839820 0.160180 0.500000 Ti\n0.000000 0.000000 0.000000 Ni\n0.500000 0.499999 0.500000 Ni\n0.504904 0.142431 0.391062 O\n0.844786 0.844785 0.398445 O\n0.357569 0.995095 0.891062 O\n0.655214 0.655213 0.898444 O\n0.344786 0.344786 0.101555 O\n0.004904 0.642431 0.108937 O\n0.495096 0.857568 0.608937 O\n0.142431 0.504904 0.391062 O\n0.995096 0.357568 0.891062 O\n0.857569 0.495095 0.608937 O\n0.155214 0.155214 0.601555 O\n0.642431 0.004904 0.108937 O\n",
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"formula_reduced": "Mg3BeAl8O16",
"formula_anonymous": "AB3C8D16",
"energy_above_hull": 2.2373650589285714,
"spacegroup": 186
},
{
"id": "jvasp-58319",
"created_at": "2022-09-04T14:37:36.607885Z",
"updated_at": "2022-09-04T14:37:36.607906Z",
"structure_string": "K4 Hg2 C8 N8\n1.0\n7.838969 -0.000000 4.525831\n2.612990 7.390651 4.525831\n-0.000000 -0.000000 9.051662\nK Hg C N\n4 2 8 8\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.500000 0.500000 0.500000 K\n0.125000 0.125000 0.125000 Hg\n0.875000 0.875000 0.875000 Hg\n0.775932 0.775932 0.172206 C\n0.224068 0.827794 0.224068 C\n0.172206 0.775932 0.775931 C\n0.775932 0.172206 0.775931 C\n0.827794 0.224068 0.224068 C\n0.224068 0.224068 0.827794 C\n0.775932 0.775932 0.775931 C\n0.224068 0.224068 0.224068 C\n0.330430 0.723190 0.723190 N\n0.723190 0.330430 0.723189 N\n0.723190 0.723190 0.723189 N\n0.276810 0.669570 0.276810 N\n0.276810 0.276810 0.669570 N\n0.276810 0.276810 0.276810 N\n0.723190 0.723190 0.330429 N\n0.669570 0.276810 0.276810 N\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Hg",
"C",
"N"
],
"chemical_system": "C-Hg-K-N",
"density": 2.4246262769594673,
"density_atomic": 0.04195200393468792,
"volume": 524.408799023051,
"volume_molar": 14.354834561360743,
"formula_full": "K4 Hg2 C8 N8",
"formula_reduced": "K2Hg(CN)4",
"formula_anonymous": "AB2C4D4",
"energy_above_hull": 4.535169418181819,
"spacegroup": 227
}
]
}