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{
"id": "jvasp-99151",
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"structure_string": "Li4 Fe4 Se8 O24\n1.0\n8.379714 0.006090 -2.690483\n-4.454312 7.097703 -2.690511\n-0.003367 -0.006127 8.801068\nLi Fe Se O\n4 4 8 24\ndirect\n0.374997 0.689964 0.814956 Li\n0.310040 0.124997 0.685040 Li\n0.874991 0.560035 0.185033 Li\n0.439961 0.624999 0.314959 Li\n0.165867 0.625000 0.040866 Fe\n0.875000 0.834135 0.459136 Fe\n0.375000 0.415864 0.540865 Fe\n0.584134 0.124999 0.959135 Fe\n0.130680 0.962364 0.274870 Se\n0.062505 0.287633 0.668315 Se\n0.605810 0.937500 0.225128 Se\n0.037628 0.312503 0.168310 Se\n0.712369 0.380678 0.774873 Se\n0.144191 0.869318 0.831690 Se\n0.619317 0.394188 0.331685 Se\n0.687498 0.855812 0.725130 Se\n0.263127 0.880539 0.212177 O\n0.697289 0.572284 0.272259 O\n0.630539 0.513122 0.712174 O\n0.175036 0.550024 0.227741 O\n0.949048 0.736876 0.617416 O\n0.486873 0.199047 0.117413 O\n0.685953 0.840795 0.520296 O\n0.429499 0.409204 0.345158 O\n0.081635 0.369461 0.882585 O\n0.800951 0.918367 0.287829 O\n0.574967 0.302706 0.874991 O\n0.052704 0.824963 0.374990 O\n0.834343 0.314052 0.154841 O\n0.159209 0.679503 0.845161 O\n0.668365 0.050952 0.787827 O\n0.064051 0.084343 0.654843 O\n0.590790 0.935950 0.020294 O\n0.915657 0.570494 0.979706 O\n0.449977 0.677715 0.625008 O\n0.119461 0.331634 0.382582 O\n0.320497 0.165657 0.479707 O\n0.322281 0.947289 0.772259 O\n0.427718 0.699979 0.125012 O\n0.300026 0.425037 0.727741 O\n",
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{
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"updated_at": "2022-09-04T14:36:47.908628Z",
"structure_string": "Ag6 As6 S12\n1.0\n8.234216 0.005450 -2.716393\n-3.758017 7.326640 -2.716393\n0.003327 0.005450 8.670703\nAg As S\n6 6 12\ndirect\n0.322447 0.746162 0.909196 Ag\n0.746162 0.909196 0.322447 Ag\n0.677554 0.253838 0.090804 Ag\n0.090804 0.677554 0.253838 Ag\n0.253839 0.090804 0.677553 Ag\n0.909197 0.322447 0.746162 Ag\n0.429840 0.146216 0.356563 As\n0.853784 0.643437 0.570161 As\n0.570161 0.853784 0.643438 As\n0.356563 0.429840 0.146216 As\n0.146216 0.356563 0.429840 As\n0.643438 0.570160 0.853784 As\n0.930960 0.653250 0.856506 S\n0.248125 0.389682 0.854815 S\n0.854815 0.248125 0.389682 S\n0.610319 0.145185 0.751875 S\n0.751875 0.610318 0.145185 S\n0.143495 0.069041 0.346750 S\n0.346750 0.143495 0.069041 S\n0.069041 0.346750 0.143495 S\n0.856506 0.930959 0.653251 S\n0.653251 0.856505 0.930960 S\n0.389682 0.854815 0.248125 S\n0.145185 0.751875 0.610318 S\n",
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{
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"created_at": "2022-09-04T14:38:00.885367Z",
"updated_at": "2022-09-04T14:38:00.885390Z",
"structure_string": "Hg4 P4 Se12\n1.0\n6.547098 -0.000000 0.986293\n3.273550 5.785958 0.493147\n0.027675 0.000000 13.825192\nHg P Se\n4 4 12\ndirect\n0.768136 0.813732 0.064686 Hg\n0.231864 0.186268 0.935314 Hg\n0.581869 0.186268 0.564686 Hg\n0.418132 0.813732 0.435314 Hg\n0.529971 0.532783 0.915946 P\n0.062753 0.467218 0.415946 P\n0.470030 0.467218 0.084054 P\n0.937248 0.532783 0.584054 P\n0.171750 0.393232 0.112893 Se\n0.564983 0.606768 0.612893 Se\n0.828250 0.606768 0.887107 Se\n0.035828 0.163727 0.375961 Se\n0.964173 0.836274 0.624039 Se\n0.199555 0.836274 0.875961 Se\n0.387758 0.781722 0.159963 Se\n0.830521 0.781722 0.340037 Se\n0.612243 0.218279 0.840036 Se\n0.169480 0.218279 0.659963 Se\n0.435018 0.393232 0.387107 Se\n0.800446 0.163727 0.124039 Se\n",
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{
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"created_at": "2022-09-04T14:36:15.586072Z",
"updated_at": "2022-09-04T14:36:15.586092Z",
"structure_string": "K4 Sb4 F24\n1.0\n8.291301 0.000000 -2.931418\n-4.145651 7.180478 -2.931418\n-0.000000 -0.000000 8.794254\nK Sb F\n4 4 24\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.500000 -0.000000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.500000 0.500000 -0.000000 Sb\n0.166645 0.751816 0.702291 F\n0.464354 0.797709 0.549524 F\n0.333355 0.035647 0.585171 F\n0.751816 0.702291 0.166644 F\n0.950475 0.748184 0.914828 F\n0.035647 0.585172 0.333355 F\n0.748184 0.914829 0.950474 F\n0.914829 0.950475 0.748183 F\n0.702291 0.166645 0.751816 F\n0.549525 0.464354 0.797708 F\n0.414829 0.666645 0.964353 F\n0.251816 0.085171 0.049525 F\n0.297709 0.833356 0.248184 F\n0.049525 0.251816 0.085171 F\n0.797709 0.549525 0.464353 F\n0.964353 0.414829 0.666644 F\n0.450475 0.535647 0.202291 F\n0.248184 0.297709 0.833355 F\n0.666645 0.964354 0.414828 F\n0.535647 0.202291 0.450475 F\n0.833355 0.248184 0.297708 F\n0.085171 0.049525 0.251816 F\n0.202291 0.450475 0.535646 F\n0.585171 0.333355 0.035646 F\n",
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{
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"structure_string": "Ba2 Ca2 I8\n1.0\n0.000000 7.899272 0.061510\n8.213951 0.000000 0.000000\n0.000000 -1.608435 -8.081999\nBa Ca I\n2 2 8\ndirect\n0.500000 0.269261 0.250000 Ba\n0.500000 0.730739 0.750000 Ba\n0.000000 0.838438 0.250000 Ca\n0.000000 0.161562 0.750000 Ca\n0.754350 0.565845 0.100933 I\n0.750029 0.932828 0.488597 I\n0.754350 0.434155 0.600933 I\n0.750029 0.067172 0.988597 I\n0.249971 0.932828 0.011403 I\n0.245650 0.565845 0.399067 I\n0.249971 0.067172 0.511403 I\n0.245651 0.434155 0.899067 I\n",
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{
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"updated_at": "2022-09-04T14:37:58.537798Z",
"structure_string": "Y4 Cu4 Pb4 S12\n1.0\n3.930661 0.000000 0.000000\n0.000000 10.257310 0.000000\n0.000000 0.000000 12.987701\nY Cu Pb S\n4 4 4 12\ndirect\n0.750000 0.517486 0.759258 Y\n0.250000 0.482515 0.240742 Y\n0.750000 0.017485 0.740742 Y\n0.250000 0.982515 0.259258 Y\n0.750000 0.235694 0.219605 Cu\n0.250000 0.764306 0.780395 Cu\n0.750000 0.735694 0.280395 Cu\n0.250000 0.264306 0.719605 Cu\n0.750000 0.778075 0.999624 Pb\n0.250000 0.221925 0.000376 Pb\n0.750000 0.278075 0.500376 Pb\n0.250000 0.721925 0.499624 Pb\n0.750000 0.411880 0.106939 S\n0.750000 0.763505 0.673491 S\n0.250000 0.236495 0.326509 S\n0.750000 0.263505 0.826509 S\n0.250000 0.736495 0.173491 S\n0.750000 0.546638 0.382555 S\n0.250000 0.453362 0.617445 S\n0.750000 0.046638 0.117445 S\n0.250000 0.953362 0.882555 S\n0.750000 0.911880 0.393061 S\n0.250000 0.088120 0.606939 S\n0.250000 0.588120 0.893061 S\n",
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{
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"structure_string": "Rb4 Mo6 O20\n1.0\n8.088529 0.000000 0.000000\n-4.044265 7.019632 -1.043394\n0.000000 -0.002111 9.223810\nRb Mo O\n4 6 20\ndirect\n0.769777 0.365342 0.156627 Rb\n0.404435 0.634658 0.343373 Rb\n0.230222 0.634658 0.843373 Rb\n0.595564 0.365342 0.656627 Rb\n0.293677 0.000000 0.250000 Mo\n0.817631 0.783482 0.977579 Mo\n0.706324 0.000000 0.750000 Mo\n0.182369 0.216518 0.022421 Mo\n0.965851 0.783482 0.477579 Mo\n0.034149 0.216518 0.522421 Mo\n0.949338 0.282479 0.382757 O\n0.478969 0.104305 0.384025 O\n0.374663 0.895695 0.115976 O\n0.856544 0.595953 0.917313 O\n0.260591 0.404047 0.582688 O\n0.143456 0.404047 0.082688 O\n0.739408 0.595952 0.417313 O\n0.666858 0.717521 0.117244 O\n0.333142 0.282479 0.882756 O\n0.891618 0.949709 0.592214 O\n0.058090 0.949709 0.092214 O\n0.108381 0.050291 0.407786 O\n0.941910 0.050291 0.907786 O\n0.625336 0.104305 0.884025 O\n0.648866 0.759690 0.818588 O\n0.889177 0.240310 0.681413 O\n0.351133 0.240310 0.181413 O\n0.110823 0.759690 0.318588 O\n0.050662 0.717521 0.617244 O\n0.521031 0.895695 0.615976 O\n",
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{
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"structure_string": "Pr6 Sb8 Au6\n1.0\n-5.078233 5.078233 5.078233\n5.078233 -5.078233 5.078233\n5.078233 5.078233 -5.078233\nPr Sb Au\n6 8 6\ndirect\n0.250000 0.625000 0.375000 Pr\n0.749999 0.875000 0.125001 Pr\n0.375000 0.250000 0.625000 Pr\n0.625000 0.375000 0.250000 Pr\n0.125001 0.749999 0.875000 Pr\n0.875000 0.125001 0.749999 Pr\n0.825226 0.500001 0.000000 Sb\n0.000000 0.825226 0.500001 Sb\n0.500001 0.000000 0.825226 Sb\n0.674774 0.674774 0.674774 Sb\n0.000000 0.325225 0.499999 Sb\n0.325225 0.499999 0.000000 Sb\n0.499999 0.000000 0.325225 Sb\n0.174773 0.174773 0.174773 Sb\n0.250000 0.125001 0.874999 Au\n0.749999 0.375000 0.625001 Au\n0.874999 0.250000 0.125001 Au\n0.125001 0.874999 0.250000 Au\n0.625001 0.749999 0.375000 Au\n0.375000 0.625001 0.749999 Au\n",
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{
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"created_at": "2022-09-04T14:37:06.002154Z",
"updated_at": "2022-09-04T14:37:06.002177Z",
"structure_string": "Ba7 Al10\n1.0\n5.978383 -0.004006 15.612464\n2.883703 5.236921 15.612464\n-0.006786 -0.004006 16.717956\nBa Al\n7 10\ndirect\n0.359499 0.359499 0.359500 Ba\n0.051930 0.051930 0.051930 Ba\n0.948069 0.948068 0.948072 Ba\n0.129076 0.129076 0.129077 Ba\n0.870923 0.870922 0.870925 Ba\n0.640500 0.640500 0.640502 Ba\n0.500000 0.499999 0.500001 Ba\n0.284153 0.284153 0.284154 Al\n0.200929 0.200929 0.200930 Al\n0.888438 0.418904 0.418906 Al\n0.111561 0.581095 0.581096 Al\n0.581095 0.111561 0.581096 Al\n0.799070 0.799070 0.799072 Al\n0.418904 0.888437 0.418906 Al\n0.581095 0.581095 0.111563 Al\n0.715846 0.715846 0.715848 Al\n0.418904 0.418904 0.888440 Al\n",
"nsites": 17,
"nelements": 2,
"elements": [
"Ba",
"Al"
],
"chemical_system": "Al-Ba",
"density": 3.8987032741620165,
"density_atomic": 0.03242090459192253,
"volume": 524.3530436296169,
"volume_molar": 18.574869627482197,
"formula_full": "Ba7 Al10",
"formula_reduced": "Ba7Al10",
"formula_anonymous": "A7B10",
"energy_above_hull": 1.0991917523529413,
"spacegroup": 166
},
{
"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
}
]
}