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{
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"structure_string": "Ba6 Ho2 Ru2 Ir2 O18\n1.0\n5.915939 0.000000 0.000000\n-2.957970 5.123353 0.000000\n-0.000000 -0.000000 14.580156\nBa Ho Ru Ir O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.749754 Ba\n0.000000 0.000000 0.249754 Ba\n0.666667 0.333333 0.408169 Ba\n0.333333 0.666666 0.594048 Ba\n0.333333 0.666666 0.908169 Ba\n0.666667 0.333333 0.094047 Ba\n0.000000 0.000000 0.500232 Ho\n0.000000 0.000000 0.000232 Ho\n0.666667 0.333333 0.836945 Ru\n0.333333 0.666666 0.336945 Ru\n0.333333 0.666666 0.164376 Ir\n0.666667 0.333333 0.664376 Ir\n0.491145 0.982289 0.251271 O\n0.982290 0.491145 0.751271 O\n0.508855 0.491145 0.751271 O\n0.508855 0.017710 0.751271 O\n0.350663 0.175331 0.585597 O\n0.824669 0.175331 0.585597 O\n0.824668 0.649337 0.585597 O\n0.647533 0.823766 0.411967 O\n0.352467 0.176233 0.911967 O\n0.176233 0.352467 0.411967 O\n0.649337 0.824668 0.085597 O\n0.175331 0.824668 0.085597 O\n0.175331 0.350663 0.085597 O\n0.491145 0.508855 0.251271 O\n0.823767 0.176233 0.911967 O\n0.823766 0.647533 0.911967 O\n0.176233 0.823766 0.411967 O\n0.017710 0.508855 0.251271 O\n",
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{
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"updated_at": "2022-09-04T14:38:32.399024Z",
"structure_string": "K2 Hg4 S2 Cl6 O6\n1.0\n5.753933 0.000000 -1.569377\n0.000000 6.836977 0.000000\n-0.032470 0.000000 11.213694\nK Hg S Cl O\n2 4 2 6 6\ndirect\n0.263670 0.703701 0.527340 K\n0.736329 0.203701 0.472659 K\n0.900366 0.836938 0.800733 Hg\n0.559539 0.732560 0.119078 Hg\n0.099633 0.336938 0.199267 Hg\n0.440461 0.232560 0.880922 Hg\n0.669030 0.654639 0.338061 S\n0.330970 0.154639 0.661939 S\n0.446766 0.751528 0.893531 Cl\n0.962671 0.119319 0.925342 Cl\n0.037328 0.619319 0.074657 Cl\n0.553234 0.251528 0.106468 Cl\n0.844079 0.546177 0.688159 Cl\n0.155921 0.046177 0.311840 Cl\n0.705788 0.833846 0.411575 O\n0.116365 0.035797 0.641871 O\n0.294212 0.333845 0.588425 O\n0.883634 0.535797 0.358129 O\n0.474494 0.535797 0.358129 O\n0.525505 0.035797 0.641870 O\n",
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{
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"updated_at": "2022-09-04T14:38:43.642747Z",
"structure_string": "Sr2 La2 Mg2 Ru2 O12\n1.0\n5.609583 0.000000 0.000000\n-0.000000 4.567475 3.230451\n-0.000000 -0.004936 9.673815\nSr La Mg Ru O\n2 2 2 2 12\ndirect\n0.222434 0.245558 0.250187 Sr\n0.777566 0.245558 0.750187 Sr\n0.284808 0.756288 0.750925 La\n0.715191 0.756288 0.250925 La\n0.753299 0.499945 0.000491 Mg\n0.246700 0.499945 0.500492 Mg\n0.750905 -0.000142 0.500174 Ru\n0.249095 -0.000142 0.000174 Ru\n0.240381 0.319357 0.755809 O\n0.759618 0.319358 0.255809 O\n0.522228 0.818561 0.965566 O\n0.477772 0.818562 0.465565 O\n0.968114 0.167369 0.038037 O\n0.042461 0.757855 0.962026 O\n0.466435 0.239133 0.032735 O\n0.533565 0.239132 0.532736 O\n0.734636 0.696076 0.744052 O\n0.957539 0.757856 0.462026 O\n0.031886 0.167369 0.538037 O\n0.265363 0.696076 0.244052 O\n",
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{
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"created_at": "2022-09-04T14:38:34.508645Z",
"updated_at": "2022-09-04T14:38:34.508675Z",
"structure_string": "Ba2 Cu1 Ag3 Sn2 S8\n1.0\n6.341872 -0.054008 1.089640\n2.205048 5.945294 1.049271\n-0.096324 -0.097562 10.610822\nBa Cu Ag Sn S\n2 1 3 2 8\ndirect\n0.995027 0.000600 0.001222 Ba\n0.506167 0.501041 0.497758 Ba\n0.923149 0.884201 0.414841 Cu\n0.583558 0.593004 0.093141 Ag\n0.092263 0.092918 0.587596 Ag\n0.403874 0.406747 0.906456 Ag\n0.756593 0.750540 0.746893 Sn\n0.241245 0.253619 0.252103 Sn\n0.756987 0.368776 0.765731 S\n0.224231 0.874800 0.276821 S\n0.537283 0.927703 0.936528 S\n0.040627 0.441138 0.440622 S\n0.626240 0.241596 0.234936 S\n0.139805 0.746636 0.733830 S\n0.065859 0.460504 0.062685 S\n0.607099 0.956174 0.548833 S\n",
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{
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"created_at": "2022-09-04T14:38:35.315438Z",
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"structure_string": "Li4 V3 Cr3 W2 O16\n1.0\n5.861128 -0.001352 0.000286\n-2.929384 5.073737 0.017154\n-0.000131 0.017556 9.589778\nLi V Cr W O\n4 3 3 2 16\ndirect\n0.331564 0.663152 0.096264 Li\n0.001754 0.003533 0.007327 Li\n0.993778 0.987590 0.506856 Li\n0.664097 0.328212 0.599927 Li\n0.174387 0.348788 0.782016 V\n0.344310 0.165735 0.285780 V\n0.821410 0.165740 0.285778 V\n0.661863 0.832220 0.785667 Cr\n0.830869 0.661751 0.286609 Cr\n0.170339 0.832223 0.785670 Cr\n0.327321 0.654671 0.514726 W\n0.667290 0.334608 0.010213 W\n0.832324 0.664675 0.906909 O\n0.339874 0.173164 0.905550 O\n0.667099 0.334226 0.397688 O\n0.960253 0.483167 0.156595 O\n0.522894 0.483172 0.156601 O\n0.165725 0.331480 0.406088 O\n0.493868 0.525549 0.654969 O\n0.479873 0.959754 0.660006 O\n0.655737 0.828275 0.405271 O\n0.001761 0.003529 0.193027 O\n0.001158 0.002320 0.690346 O\n0.336148 0.672329 0.895794 O\n0.516591 0.033195 0.150682 O\n0.172515 0.828267 0.405273 O\n0.031657 0.525543 0.654978 O\n0.833266 0.173157 0.905550 O\n",
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"structure_string": "K6 Sr2 P2 C2 O14\n1.0\n0.000000 5.619550 0.006728\n7.454435 0.000000 0.000000\n0.000000 -0.154499 -10.034958\nK Sr P C O\n6 2 2 2 14\ndirect\n0.757888 0.250000 0.082032 K\n0.251902 0.002329 0.249026 K\n0.251902 0.497671 0.249026 K\n0.748098 0.502329 0.750974 K\n0.748098 0.997670 0.750974 K\n0.242111 0.750000 0.917968 K\n0.773753 0.750000 0.378155 Sr\n0.226247 0.250000 0.621845 Sr\n0.298496 0.750000 0.591085 P\n0.701504 0.250000 0.408915 P\n0.747874 0.750000 0.074303 C\n0.252126 0.250000 0.925697 C\n0.446632 0.250000 0.856408 O\n0.211160 0.919678 0.666604 O\n0.211160 0.580321 0.666604 O\n0.575848 0.750000 0.591127 O\n0.791918 0.250000 0.556819 O\n0.208082 0.750000 0.443181 O\n0.263106 0.250000 0.054900 O\n0.788840 0.419678 0.333396 O\n0.788840 0.080322 0.333396 O\n0.553368 0.750000 0.143592 O\n0.953603 0.750000 0.136164 O\n0.046397 0.250000 0.863836 O\n0.424152 0.250000 0.408873 O\n0.736894 0.750000 0.945100 O\n",
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"structure_string": "K2 Fe1 Co1 C6 N6\n1.0\n6.147175 -0.000000 3.549073\n2.049059 5.795612 3.549073\n-0.000000 -0.000000 7.098146\nK Fe Co C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Co\n0.187206 0.812794 0.187205 C\n0.812794 0.187206 0.812795 C\n0.187206 0.812794 0.812795 C\n0.812794 0.812794 0.187205 C\n0.812794 0.187206 0.187206 C\n0.187206 0.187206 0.812795 C\n0.695640 0.695640 0.304359 N\n0.304359 0.695640 0.695641 N\n0.695640 0.304359 0.695641 N\n0.304359 0.695640 0.304359 N\n0.695640 0.304359 0.304359 N\n0.304359 0.304359 0.695641 N\n",
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"structure_string": "Ta4 Hg6 S2 O8 F20\n1.0\n8.919697 -0.114385 -2.032008\n-5.216729 7.236008 -2.032008\n0.055730 0.107181 10.197432\nTa Hg S O F\n4 6 2 8 20\ndirect\n0.374590 0.755384 0.109353 Ta\n0.646031 0.265236 0.890646 Ta\n0.505384 0.624589 0.609353 Ta\n0.015237 0.896031 0.390647 Ta\n0.565122 0.294172 0.299821 Hg\n0.989648 0.989648 -0.000001 Hg\n0.044172 0.815122 0.799821 Hg\n0.015300 0.244351 0.200178 Hg\n0.739648 0.239648 0.500000 Hg\n-0.005649 0.265300 0.700178 Hg\n0.150218 0.650218 0.500000 S\n0.400218 0.400218 -0.000000 S\n0.154233 0.778963 0.428368 O\n0.071452 0.652244 0.609698 O\n0.042544 0.461752 0.390301 O\n0.475865 0.600594 0.071631 O\n0.528963 0.404233 0.928368 O\n0.350594 0.725864 0.571631 O\n0.211752 0.292544 0.890301 O\n0.402244 0.321452 0.109699 O\n0.804004 0.678419 0.389675 F\n0.891307 0.009421 0.369151 F\n0.640271 0.522157 0.630848 F\n0.759421 0.141307 0.869151 F\n0.272157 0.890271 0.130848 F\n0.234783 0.095292 0.386448 F\n0.708844 0.848335 0.613551 F\n0.251754 0.660954 0.900101 F\n0.760853 0.351652 0.099898 F\n0.410955 0.501754 0.400101 F\n0.101652 0.010853 0.599898 F\n0.490653 0.838517 0.316713 F\n0.521802 0.173939 0.683286 F\n0.588517 0.740652 0.816713 F\n0.923939 0.771802 0.183286 F\n0.164329 0.538744 0.110324 F\n0.428419 0.054004 0.889675 F\n0.288744 0.414328 0.610324 F\n0.845292 0.484782 0.886447 F\n0.598335 0.958844 0.113552 F\n",
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{
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"updated_at": "2022-09-04T14:38:32.258055Z",
"structure_string": "Na8 Al6 Ge6 Br2 O24\n1.0\n9.155203 -0.000000 -0.000000\n0.000000 9.155203 -0.000000\n0.000000 0.000000 9.155203\nNa Al Ge Br O\n8 6 6 2 24\ndirect\n0.178685 0.821314 0.821314 Na\n0.321315 0.678685 0.321315 Na\n0.178685 0.178685 0.178685 Na\n0.321315 0.321315 0.678685 Na\n0.678685 0.321315 0.321315 Na\n0.821314 0.821314 0.178685 Na\n0.678685 0.678685 0.678685 Na\n0.821314 0.178685 0.821314 Na\n0.750000 0.000000 0.500000 Al\n0.500000 0.750000 0.000000 Al\n0.500000 0.250000 0.000000 Al\n0.000000 0.500000 0.750000 Al\n0.000000 0.500000 0.250000 Al\n0.250000 0.000000 0.500000 Al\n0.500000 0.000000 0.750000 Ge\n0.000000 0.750000 0.500000 Ge\n0.000000 0.250000 0.500000 Ge\n0.750000 0.500000 0.000000 Ge\n0.500000 0.000000 0.250000 Ge\n0.250000 0.500000 0.000000 Ge\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.573277 0.856081 0.143853 O\n0.356146 0.643918 0.073277 O\n0.073277 0.643853 0.356081 O\n0.143853 0.426723 0.143919 O\n0.856146 0.573277 0.143919 O\n0.073277 0.356146 0.643918 O\n0.926722 0.643853 0.643918 O\n0.356081 0.073277 0.643853 O\n0.856146 0.426723 0.856081 O\n0.426723 0.856081 0.856146 O\n0.143919 0.856146 0.573277 O\n0.143919 0.143853 0.426723 O\n0.643853 0.356081 0.073277 O\n0.926722 0.356146 0.356081 O\n0.143853 0.573277 0.856081 O\n0.426723 0.143919 0.143853 O\n0.356081 0.926722 0.356146 O\n0.643853 0.643918 0.926722 O\n0.356146 0.356081 0.926722 O\n0.643918 0.926722 0.643853 O\n0.856081 0.856146 0.426723 O\n0.573277 0.143919 0.856146 O\n0.643918 0.073277 0.356146 O\n0.856081 0.143853 0.573277 O\n",
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{
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"created_at": "2022-09-04T14:38:33.795522Z",
"updated_at": "2022-09-04T14:38:33.795548Z",
"structure_string": "Ba4 Co2 Se4 Cl4 O12\n1.0\n5.397051 0.000000 0.000000\n0.000000 6.814531 -0.000000\n0.000000 -0.000000 12.639098\nBa Co Se Cl O\n4 2 4 4 12\ndirect\n0.500000 0.697584 0.731733 Ba\n0.500000 0.302416 0.268267 Ba\n0.000000 0.197584 0.768267 Ba\n0.000000 0.802416 0.231733 Ba\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.757548 0.429994 Se\n0.500000 0.242452 0.570006 Se\n0.000000 0.257548 0.070006 Se\n0.000000 0.742452 0.929994 Se\n0.000000 0.177282 0.398089 Cl\n0.000000 0.822717 0.601911 Cl\n0.500000 0.322717 0.898089 Cl\n0.500000 0.677282 0.101911 Cl\n0.257681 0.399613 0.607316 O\n0.757681 0.100387 0.107316 O\n0.000000 0.585272 0.825482 O\n0.257681 0.600387 0.392684 O\n0.000000 0.414728 0.174518 O\n0.742319 0.600387 0.392684 O\n0.742319 0.399613 0.607316 O\n0.242319 0.899613 0.892685 O\n0.242319 0.100387 0.107316 O\n0.500000 0.914728 0.325482 O\n0.500000 0.085272 0.674518 O\n0.757681 0.899613 0.892685 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Ba",
"Co",
"Se",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Co-O-Se",
"density": 4.703993030081715,
"density_atomic": 0.055932569789328125,
"volume": 464.8454397487879,
"volume_molar": 10.766787191581924,
"formula_full": "Ba4 Co2 Se4 Cl4 O12",
"formula_reduced": "Ba2CoSe2(ClO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy_above_hull": 1.7786445160256408,
"spacegroup": 58
},
{
"id": "jvasp-7127",
"created_at": "2022-09-04T14:38:33.515439Z",
"updated_at": "2022-09-04T14:38:33.515463Z",
"structure_string": "H6 Pb1 C1 Br3 N1\n1.0\n5.959283 0.000191 0.114473\n0.000187 5.902963 -0.000272\n0.114993 -0.000266 6.020397\nH Pb C Br N\n6 1 1 3 1\ndirect\n0.943208 0.999908 0.768066 H\n0.813533 0.152762 -0.002797 H\n0.813505 0.847178 -0.002771 H\n0.221456 0.142931 0.020897 H\n0.221445 0.856909 0.020903 H\n0.104300 0.999957 0.234232 H\n0.479531 0.499954 0.490891 Pb\n0.907636 -0.000054 0.948020 C\n0.435197 0.499934 0.986900 Br\n0.442577 -0.000051 0.526989 Br\n0.969635 0.499931 0.441803 Br\n0.125954 0.999935 0.062655 N\n",
"nsites": 12,
"nelements": 5,
"elements": [
"H",
"Pb",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Pb",
"density": 3.7569374759842153,
"density_atomic": 0.05668281631549115,
"volume": 211.70437144846764,
"volume_molar": 10.624279369749976,
"formula_full": "H6 Pb1 C1 Br3 N1",
"formula_reduced": "H6PbCBr3N",
"formula_anonymous": "ABCD3E6",
"energy_above_hull": 2.665093032083333,
"spacegroup": 6
}
]
}