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{
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{
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{
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"structure_string": "K4 Co2 H8 I8 O28\n1.0\n-4.146571 4.054620 -5.575343\n-8.344378 -8.102168 0.052471\n-4.206059 4.056508 5.630951\nK Co H I O\n4 2 8 8 28\ndirect\n0.326798 0.672547 0.326880 K\n0.827197 0.172798 0.827366 K\n0.065405 0.934500 0.065478 K\n0.565444 0.434496 0.565440 K\n0.538691 0.959879 0.539393 Co\n0.041466 0.459809 0.037270 Co\n0.614691 0.761001 0.711209 H\n0.113935 0.261173 0.210194 H\n0.787466 0.837130 0.690664 H\n0.286598 0.337954 0.190868 H\n0.871982 0.662448 0.964064 H\n0.369578 0.162538 0.463160 H\n0.884380 0.582805 0.791728 H\n0.383811 0.083439 0.290556 H\n0.063485 0.425489 0.592541 I\n0.564443 0.925609 0.092037 I\n0.339058 0.171482 0.810453 I\n0.838159 0.672070 0.310387 I\n0.613868 0.425459 0.056965 I\n0.112915 0.926292 0.556452 I\n0.795479 0.164722 0.352671 I\n0.296070 0.665323 0.852155 I\n0.911896 0.590051 0.910203 O\n0.409078 0.090000 0.409670 O\n0.666735 0.833565 0.667158 O\n0.166053 0.333762 0.166386 O\n0.073932 0.832170 0.384486 O\n0.573376 0.332130 0.884458 O\n0.323518 0.771097 0.012387 O\n0.823030 0.270752 0.512623 O\n0.235961 0.526846 0.597502 O\n0.736370 0.027312 0.096686 O\n0.652732 0.583662 0.292848 O\n0.153588 0.083164 0.792610 O\n0.885460 0.526953 0.603248 O\n0.385919 0.026845 0.102566 O\n0.831675 0.755535 0.114189 O\n0.331579 0.255736 0.615122 O\n0.048794 0.368705 0.807267 O\n0.552047 0.869749 0.306842 O\n0.510240 0.071228 0.752548 O\n0.007835 0.570888 0.253541 O\n0.992624 0.856714 0.725500 O\n0.491137 0.356914 0.225283 O\n0.510187 0.641270 0.776204 O\n0.009659 0.141363 0.276342 O\n0.821581 0.365935 0.106744 O\n0.321792 0.868057 0.605677 O\n0.775378 0.035842 0.491196 O\n0.275087 0.536609 0.990961 O\n",
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{
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"structure_string": "Na4 P4 H16 O20\n1.0\n7.556528 0.000000 0.000000\n0.000000 7.646288 0.000000\n0.000000 0.000000 7.877137\nNa P H O\n4 4 16 20\ndirect\n0.983480 0.504075 0.485511 Na\n0.483480 0.995925 0.985511 Na\n0.983480 0.004075 0.014489 Na\n0.483480 0.495925 0.514489 Na\n0.745469 0.380010 0.878671 P\n0.245469 0.119990 0.378671 P\n0.745469 0.880010 0.621329 P\n0.245469 0.619990 0.121329 P\n0.211516 0.189771 0.728342 H\n0.711516 0.810229 0.271658 H\n0.341243 0.784374 0.339173 H\n0.341243 0.284374 0.160827 H\n0.227983 0.276617 0.905053 H\n0.711516 0.310229 0.228342 H\n0.727983 0.223383 0.405053 H\n0.463813 0.948218 0.603391 H\n0.727983 0.723383 0.094947 H\n0.963813 0.551782 0.103391 H\n0.211516 0.689771 0.771658 H\n0.963813 0.051782 0.396609 H\n0.841243 0.715626 0.839173 H\n0.227983 0.776617 0.594947 H\n0.841243 0.215626 0.660827 H\n0.463813 0.448218 0.896609 H\n0.235423 0.772961 0.000403 O\n0.055546 0.570697 0.197086 O\n0.212388 0.161771 0.850942 O\n0.856423 0.837707 0.787288 O\n0.735423 0.227039 0.999597 O\n0.827016 0.048027 0.546494 O\n0.712388 0.338229 0.350942 O\n0.055546 0.070697 0.302914 O\n0.712388 0.838229 0.149058 O\n0.235423 0.272961 0.499597 O\n0.327016 0.951973 0.453506 O\n0.735423 0.727039 0.500403 O\n0.827016 0.548027 0.953506 O\n0.856423 0.337707 0.712712 O\n0.555546 0.929303 0.697086 O\n0.356423 0.162293 0.212712 O\n0.555546 0.429303 0.802914 O\n0.212388 0.661771 0.649058 O\n0.356423 0.662293 0.287288 O\n0.327016 0.451973 0.046494 O\n",
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{
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{
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"id": "mp-1234105",
"created_at": "2022-09-04T14:41:45.177334Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.081003 5.331707 6.550940\n3.100755 5.205197 -6.439138\n-6.250970 -0.082029 -6.522890\nMg Ag Pb O\n1 14 6 18\ndirect\n0.388847 0.619649 0.380639 Mg\n0.827721 0.178520 0.648369 Ag\n0.161157 0.320348 0.830146 Ag\n0.685204 0.851031 0.828528 Ag\n0.489727 0.987559 0.506962 Ag\n0.088627 0.911419 0.941231 Ag\n0.217182 0.775657 0.749147 Ag\n0.403013 0.607159 0.701449 Ag\n0.616697 0.393709 0.411520 Ag\n0.748260 0.237140 0.242515 Ag\n0.911938 0.077438 0.058735 Ag\n0.020771 0.514304 0.504660 Ag\n0.836331 0.663912 0.164016 Ag\n0.154818 0.845755 0.317899 Ag\n0.507330 0.446605 0.051478 Ag\n0.495731 0.178377 0.815746 Pb\n0.829696 0.506260 0.821773 Pb\n0.166079 0.174407 0.488858 Pb\n0.828353 0.836129 0.493116 Pb\n0.149395 0.475407 0.143743 Pb\n0.512227 0.869079 0.129113 Pb\n0.766622 0.232772 0.835096 O\n0.564761 0.442654 0.823474 O\n0.894189 0.114286 0.471846 O\n0.223292 0.138617 0.762930 O\n0.866033 0.781844 0.767433 O\n0.480772 0.907630 0.861275 O\n0.104107 0.516238 0.882627 O\n0.435030 0.190079 0.551559 O\n0.823134 0.564627 0.556163 O\n0.522663 0.138244 0.072871 O\n0.204427 0.448855 0.445443 O\n0.892179 0.480949 0.091544 O\n0.557257 0.793167 0.465734 O\n0.118451 0.215222 0.225940 O\n0.783368 0.852808 0.228559 O\n0.424566 0.526057 0.217399 O\n0.099016 0.904781 0.507317 O\n0.239025 0.743313 0.179134 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Mg",
"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-Mg-O-Pb",
"density": 7.952048192006729,
"density_atomic": 0.060921709850200456,
"volume": 640.1658800433631,
"volume_molar": 9.88504881889848,
"formula_full": "Mg1 Ag14 Pb6 O18",
"formula_reduced": "MgAg14(PbO3)6",
"formula_anonymous": "AB6C14D18",
"energy": -185.55479054000003,
"energy_per_atom": -4.757815142051283,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.18879054,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.792000Z",
"spacegroup": 1
}
]
}