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{
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{
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"structure_string": "Ca12 Si8 As16\n1.0\n17.798636 0.000000 0.000000\n0.000000 7.191633 0.000000\n0.000000 2.703136 6.809561\nCa Si As\n12 8 16\ndirect\n0.059491 0.012160 0.745069 Ca\n0.559491 0.487840 0.254931 Ca\n0.940509 0.987840 0.254931 Ca\n0.440509 0.512160 0.745069 Ca\n0.060010 0.497634 0.261516 Ca\n0.560010 0.002366 0.738484 Ca\n0.939990 0.502366 0.738484 Ca\n0.439990 0.997634 0.261516 Ca\n0.183901 0.513538 0.781925 Ca\n0.683901 0.986462 0.218075 Ca\n0.816099 0.486462 0.218075 Ca\n0.316099 0.013538 0.781925 Ca\n0.259571 0.579469 0.316320 Si\n0.759571 0.920531 0.683680 Si\n0.740429 0.420531 0.683680 Si\n0.240429 0.079469 0.316320 Si\n0.629758 0.529581 0.787636 Si\n0.129758 0.970419 0.212364 Si\n0.370242 0.470419 0.212364 Si\n0.870242 0.029581 0.787636 Si\n0.196641 0.270588 0.505760 As\n0.696641 0.229412 0.494240 As\n0.803359 0.729412 0.494240 As\n0.303359 0.770588 0.505760 As\n0.312944 0.278049 0.037223 As\n0.812944 0.221951 0.962777 As\n0.687056 0.721951 0.962777 As\n0.187056 0.778049 0.037223 As\n0.061350 0.249386 0.007290 As\n0.561350 0.250614 0.992710 As\n0.938650 0.750614 0.992710 As\n0.438650 0.749386 0.007290 As\n0.068026 0.757252 0.499412 As\n0.568026 0.742748 0.500588 As\n0.931974 0.242748 0.500588 As\n0.431974 0.257252 0.499412 As\n",
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{
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"created_at": "2022-09-04T14:46:41.333720Z",
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{
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"structure_string": "Mg2 P6 N2 O18\n1.0\n3.341074 -5.786910 0.000000\n3.341074 5.786910 0.000000\n0.000000 0.000000 9.967637\nMg P N O\n2 6 2 18\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.725329 0.108824 0.250000 P\n0.891176 0.616505 0.250000 P\n0.725329 0.616505 0.750000 P\n0.383495 0.274671 0.250000 P\n0.891176 0.274671 0.750000 P\n0.383495 0.108824 0.750000 P\n0.333333 0.666667 0.000000 N\n0.333333 0.666667 0.500000 N\n0.255815 0.249647 0.122070 O\n0.750353 0.006168 0.122070 O\n0.255815 0.249647 0.377930 O\n0.255815 0.006168 0.622070 O\n0.993832 0.744185 0.122070 O\n0.750353 0.006168 0.377930 O\n0.750353 0.744185 0.622070 O\n0.255815 0.006168 0.877930 O\n0.993832 0.744185 0.377930 O\n0.750353 0.744185 0.877930 O\n0.993832 0.249647 0.622070 O\n0.993832 0.249647 0.877930 O\n0.478185 0.094747 0.250000 O\n0.905253 0.383438 0.250000 O\n0.478185 0.383438 0.750000 O\n0.616562 0.521815 0.250000 O\n0.905253 0.521815 0.750000 O\n0.616562 0.094747 0.750000 O\n",
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{
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{
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{
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{
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"structure_string": "K3 Na9 Sr4 B20 O40\n1.0\n7.488083 0.000000 0.000000\n-3.208236 9.347754 0.000000\n-0.218917 -0.583966 13.687261\nK Na Sr B O\n3 9 4 20 40\ndirect\n0.893613 0.437299 0.874634 K\n0.106287 0.562320 0.125332 K\n0.605846 0.562299 0.624743 K\n0.039348 0.888942 0.242371 Na\n0.539529 0.888571 0.742476 Na\n0.460622 0.112454 0.257615 Na\n0.960483 0.111382 0.757481 Na\n0.342339 0.837119 0.500724 Na\n0.842177 0.837460 0.000416 Na\n0.157891 0.162586 0.999639 Na\n0.657049 0.162877 0.499549 Na\n0.401641 0.450058 0.375415 Na\n0.937517 0.217688 0.282107 Sr\n0.435859 0.216611 0.781692 Sr\n0.563984 0.782026 0.218756 Sr\n0.064224 0.783251 0.718268 Sr\n0.307142 0.867050 0.075508 B\n0.807386 0.866879 0.575167 B\n0.196128 0.135380 0.423873 B\n0.692834 0.132727 0.924617 B\n0.801434 0.458479 0.376971 B\n0.307422 0.458695 0.877741 B\n0.692576 0.541193 0.122455 B\n0.192976 0.541633 0.622102 B\n0.876538 0.720679 0.430306 B\n0.377446 0.721067 0.931108 B\n0.622454 0.278903 0.068944 B\n0.124344 0.280320 0.568140 B\n0.131413 0.629398 0.357661 B\n0.631622 0.634564 0.855832 B\n0.368756 0.365361 0.145107 B\n0.868834 0.365264 0.643875 B\n0.722858 0.915572 0.408078 B\n0.222510 0.915430 0.908097 B\n0.777469 0.084555 0.092031 B\n0.277341 0.084738 0.591670 B\n0.068605 0.738426 0.395833 O\n0.568046 0.741207 0.896662 O\n0.431860 0.258962 0.103372 O\n0.932741 0.259057 0.602396 O\n0.989844 0.492344 0.341542 O\n0.495031 0.494804 0.840810 O\n0.505390 0.505207 0.159862 O\n0.005281 0.505024 0.659088 O\n0.662566 0.999416 0.350760 O\n0.163077 0.999656 0.850821 O\n0.836746 0.000122 0.149281 O\n0.336749 0.000471 0.649129 O\n0.795012 0.811458 0.369851 O\n0.293535 0.810475 0.870155 O\n0.706488 0.189543 0.129904 O\n0.206369 0.189830 0.629426 O\n0.749122 0.569629 0.420759 O\n0.255741 0.569261 0.922651 O\n0.744223 0.430774 0.077400 O\n0.245417 0.431869 0.577034 O\n0.312114 0.649504 0.336917 O\n0.811367 0.662041 0.832237 O\n0.189051 0.338107 0.168687 O\n0.689132 0.337759 0.667814 O\n0.392015 0.771677 0.035253 O\n0.891869 0.771093 0.534604 O\n0.114456 0.233392 0.463405 O\n0.607964 0.228256 0.964811 O\n0.205601 0.927139 0.011048 O\n0.705647 0.927074 0.510855 O\n0.294017 0.072861 0.488883 O\n0.794623 0.072879 0.989138 O\n0.684506 0.323382 0.366407 O\n0.192583 0.322984 0.867113 O\n0.807345 0.677075 0.132885 O\n0.307449 0.677482 0.633072 O\n0.316889 0.892778 0.171841 O\n0.817405 0.893374 0.671280 O\n0.183391 0.106460 0.328006 O\n0.682845 0.106319 0.828508 O\n",
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"elements": [
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],
"chemical_system": "B-K-Na-O-Sr",
"density": 2.6533554914889637,
"density_atomic": 0.0793266508898693,
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"volume_molar": 7.591573188134026,
"formula_full": "K3 Na9 Sr4 B20 O40",
"formula_reduced": "K3Na9Sr4(BO2)20",
"formula_anonymous": "A3B4C9D20E40",
"energy": -567.25586219,
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"energy_uncorrected": -539.77586219,
"band_gap": 4.4954,
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"total_magnetization": 0.0001082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.489000Z",
"spacegroup": 1
},
{
"id": "mp-774819",
"created_at": "2022-09-04T14:46:39.583558Z",
"structure_string": "Li8 Ni12 Sb4 O32\n1.0\n8.360915 0.000000 0.000000\n0.000000 8.360915 0.000000\n0.000000 0.000000 8.360915\nLi Ni Sb O\n8 12 4 32\ndirect\n0.998691 0.998691 0.998691 Li\n0.251309 0.251309 0.251309 Li\n0.248691 0.748691 0.751309 Li\n0.501309 0.001309 0.498691 Li\n0.498691 0.501309 0.001309 Li\n0.751309 0.248691 0.748691 Li\n0.748691 0.751309 0.248691 Li\n0.001309 0.498691 0.501309 Li\n0.122548 0.127452 0.625000 Ni\n0.125000 0.377452 0.872548 Ni\n0.127452 0.625000 0.122548 Ni\n0.372548 0.375000 0.622548 Ni\n0.375000 0.622548 0.372548 Ni\n0.377452 0.872548 0.125000 Ni\n0.622548 0.372548 0.375000 Ni\n0.625000 0.122548 0.127452 Ni\n0.627452 0.875000 0.877452 Ni\n0.872548 0.125000 0.377452 Ni\n0.875000 0.877452 0.627452 Ni\n0.877452 0.627452 0.875000 Ni\n0.125000 0.875000 0.375000 Sb\n0.375000 0.125000 0.875000 Sb\n0.625000 0.625000 0.625000 Sb\n0.875000 0.375000 0.125000 Sb\n0.106301 0.115024 0.379922 O\n0.120078 0.893699 0.615024 O\n0.109020 0.609020 0.890980 O\n0.134976 0.143699 0.870078 O\n0.115024 0.379922 0.106301 O\n0.140980 0.359020 0.640980 O\n0.129922 0.634976 0.356301 O\n0.143699 0.870078 0.134976 O\n0.356301 0.129922 0.634976 O\n0.370078 0.365024 0.856301 O\n0.359020 0.640980 0.140980 O\n0.384976 0.620078 0.606301 O\n0.365024 0.856301 0.370078 O\n0.390980 0.390980 0.390980 O\n0.379922 0.106301 0.115024 O\n0.393699 0.884976 0.879922 O\n0.606301 0.384976 0.620078 O\n0.620078 0.606301 0.384976 O\n0.609020 0.890980 0.109020 O\n0.634976 0.356301 0.129922 O\n0.615024 0.120078 0.893699 O\n0.640980 0.140980 0.359020 O\n0.629922 0.865024 0.643699 O\n0.643699 0.629922 0.865024 O\n0.856301 0.370078 0.365024 O\n0.870078 0.134976 0.143699 O\n0.859020 0.859020 0.859020 O\n0.884976 0.879922 0.393699 O\n0.865024 0.643699 0.629922 O\n0.890980 0.109020 0.609020 O\n0.879922 0.393699 0.884976 O\n0.893699 0.615024 0.120078 O\n",
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}
]
}