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{
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{
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{
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"updated_at": "2022-09-04T14:38:46.573866Z",
"structure_string": "Ba4 Cl4 O4\n1.0\n4.196832 -0.000000 0.000000\n0.000000 7.638458 0.000000\n-0.000000 -0.000000 9.020077\nBa Cl O\n4 4 4\ndirect\n0.250000 0.775525 0.872436 Ba\n0.750000 0.224475 0.127564 Ba\n0.750000 0.724475 0.372436 Ba\n0.250000 0.275525 0.627565 Ba\n0.250000 0.541483 0.160675 Cl\n0.750000 0.458517 0.839326 Cl\n0.750000 0.958517 0.660675 Cl\n0.250000 0.041483 0.339325 Cl\n0.250000 0.602951 0.539878 O\n0.750000 0.397050 0.460123 O\n0.750000 0.897050 0.039877 O\n0.250000 0.102951 0.960123 O\n",
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{
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"updated_at": "2022-09-04T14:38:46.262508Z",
"structure_string": "Mg8 Si4 S16\n1.0\n5.943260 -0.000000 0.000000\n0.000000 7.427712 0.000000\n-0.000000 -0.000000 12.710147\nMg Si S\n8 4 16\ndirect\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.491886 0.750000 0.230501 Mg\n0.008114 0.750000 0.730501 Mg\n0.508114 0.250000 0.769499 Mg\n0.991886 0.250000 0.269499 Mg\n0.407250 0.250000 0.089617 Si\n0.092750 0.250000 0.589617 Si\n0.592750 0.750000 0.910383 Si\n0.907250 0.750000 0.410383 Si\n0.251930 0.022862 0.166753 S\n0.248070 0.477138 0.666753 S\n0.251930 0.477138 0.166753 S\n0.248070 0.022862 0.666753 S\n0.748070 0.977137 0.833248 S\n0.751930 0.522862 0.333248 S\n0.260145 0.250000 0.934062 S\n0.236487 0.750000 0.907589 S\n0.739855 0.750000 0.065939 S\n0.760145 0.750000 0.565939 S\n0.763513 0.250000 0.092411 S\n0.736487 0.250000 0.592412 S\n0.751930 0.977137 0.333248 S\n0.263513 0.750000 0.407589 S\n0.239855 0.250000 0.434062 S\n0.748070 0.522862 0.833248 S\n",
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{
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"created_at": "2022-09-04T14:38:46.367680Z",
"updated_at": "2022-09-04T14:38:46.367725Z",
"structure_string": "Y12 Ir4\n1.0\n6.386972 -0.000000 0.000000\n0.000000 7.216002 0.000000\n-0.000000 -0.000000 9.259379\nY Ir\n12 4\ndirect\n0.630962 0.033936 0.250000 Y\n0.369038 0.966064 0.750000 Y\n0.130962 0.466064 0.750000 Y\n0.869038 0.533936 0.250000 Y\n0.173434 0.176838 0.062283 Y\n0.826565 0.823162 0.937717 Y\n0.673434 0.323162 0.937717 Y\n0.826565 0.823162 0.562283 Y\n0.326566 0.676837 0.062283 Y\n0.173434 0.176838 0.437717 Y\n0.326566 0.676837 0.437717 Y\n0.673434 0.323162 0.562283 Y\n0.454670 0.383690 0.250000 Ir\n0.545329 0.616310 0.750000 Ir\n0.954670 0.116310 0.750000 Ir\n0.045330 0.883690 0.250000 Ir\n",
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{
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"updated_at": "2022-09-04T14:38:46.512256Z",
"structure_string": "Ba4 Dy8 Se16\n1.0\n4.197456 -0.000000 0.000000\n0.000000 12.798715 0.000000\n0.000000 -0.000000 15.166226\nBa Dy Se\n4 8 16\ndirect\n0.250000 0.759375 0.334941 Ba\n0.250000 0.259375 0.165059 Ba\n0.750001 0.240625 0.665059 Ba\n0.750001 0.740625 0.834941 Ba\n0.750001 0.079093 0.400336 Dy\n0.750001 0.579093 0.099664 Dy\n0.250000 0.420906 0.900336 Dy\n0.250000 0.920906 0.599664 Dy\n0.750001 0.564820 0.608348 Dy\n0.250000 0.935179 0.108348 Dy\n0.250000 0.435179 0.391653 Dy\n0.750001 0.064820 0.891653 Dy\n0.250000 0.523963 0.216903 Se\n0.250000 0.914606 0.922675 Se\n0.250000 0.414606 0.577325 Se\n0.750001 0.976036 0.716903 Se\n0.750001 0.476036 0.783097 Se\n0.250000 0.023964 0.283097 Se\n0.750001 0.373319 0.025136 Se\n0.250000 0.706609 0.662526 Se\n0.250000 0.626680 0.974864 Se\n0.250000 0.126680 0.525136 Se\n0.750001 0.293391 0.337474 Se\n0.750001 0.793391 0.162526 Se\n0.750001 0.585393 0.422675 Se\n0.250000 0.206609 0.837474 Se\n0.750001 0.873319 0.474864 Se\n0.750001 0.085394 0.077325 Se\n",
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"structure_string": "Ba4 Cr4 O16\n1.0\n5.542889 -0.000000 0.000000\n0.000000 7.364658 0.000000\n-0.000000 -0.000000 9.165704\nBa Cr O\n4 4 16\ndirect\n0.250000 0.343860 0.683586 Ba\n0.750000 0.656140 0.316413 Ba\n0.750000 0.843860 0.816413 Ba\n0.250000 0.156140 0.183586 Ba\n0.250000 0.694480 0.057919 Cr\n0.750000 0.305520 0.942081 Cr\n0.750000 0.194480 0.442081 Cr\n0.250000 0.805520 0.557919 Cr\n0.750000 0.033566 0.316272 O\n0.250000 0.966434 0.683727 O\n0.250000 0.613944 0.889911 O\n0.750000 0.386056 0.110088 O\n0.750000 0.113944 0.610088 O\n0.250000 0.886057 0.389912 O\n0.006982 0.675904 0.581351 O\n0.993018 0.324097 0.418649 O\n0.993018 0.175903 0.918649 O\n0.493018 0.824097 0.081351 O\n0.750000 0.466434 0.816272 O\n0.493018 0.675904 0.581351 O\n0.006982 0.824097 0.081351 O\n0.506983 0.175903 0.918649 O\n0.506983 0.324097 0.418649 O\n0.250000 0.533567 0.183727 O\n",
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{
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"created_at": "2022-09-04T14:38:47.054319Z",
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"structure_string": "Na4 V4 O12\n1.0\n3.615116 -0.000000 0.000000\n0.000000 5.267566 0.000000\n-0.000000 -0.000000 14.363307\nNa V O\n4 4 12\ndirect\n0.250000 0.866408 0.330294 Na\n0.750001 0.133592 0.669706 Na\n0.750001 0.366408 0.169706 Na\n0.250000 0.633593 0.830294 Na\n0.750001 0.089163 0.915498 V\n0.250000 0.910837 0.084502 V\n0.250000 0.589164 0.584502 V\n0.750001 0.410837 0.415498 V\n0.250000 0.600932 0.103934 O\n0.250000 0.899069 0.603934 O\n0.750001 0.935601 0.812632 O\n0.750001 0.564400 0.312632 O\n0.750001 -0.006504 0.052505 O\n0.750001 0.100932 0.396067 O\n0.750001 0.506504 0.552505 O\n0.250000 0.493496 0.447495 O\n0.250000 0.064399 0.187368 O\n0.250000 0.435601 0.687368 O\n0.750001 0.399068 0.896067 O\n0.250000 0.006504 0.947495 O\n",
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{
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"created_at": "2022-09-04T14:38:47.450369Z",
"updated_at": "2022-09-04T14:38:47.450389Z",
"structure_string": "Er4 Al4 Pd4\n1.0\n4.394294 -0.000000 0.000000\n0.000000 6.843312 0.000000\n-0.000000 0.000000 7.759136\nEr Al Pd\n4 4 4\ndirect\n0.250000 0.031452 0.319356 Er\n0.250000 0.531452 0.180644 Er\n0.749999 0.968547 0.680644 Er\n0.749999 0.468548 0.819356 Er\n0.250000 0.145306 0.937192 Al\n0.250000 0.645306 0.562808 Al\n0.749999 0.854693 0.062808 Al\n0.749999 0.354693 0.437192 Al\n0.250000 0.269302 0.617285 Pd\n0.250000 0.769302 0.882716 Pd\n0.749999 0.730697 0.382715 Pd\n0.749999 0.230698 0.117285 Pd\n",
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{
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"structure_string": "Li4 Fe4 B4 O16\n1.0\n4.301908 -0.000000 0.000000\n0.000000 5.715000 0.000000\n-0.000000 -0.000000 9.847243\nLi Fe B O\n4 4 4 16\ndirect\n0.478670 0.250000 0.725024 Li\n0.978670 0.750000 0.774975 Li\n0.021331 0.250000 0.225024 Li\n0.521331 0.750000 0.274976 Li\n-0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.586341 0.250000 0.415131 B\n0.086341 0.750000 0.084869 B\n0.913660 0.250000 0.915131 B\n0.413659 0.750000 0.584868 B\n0.720814 0.462095 0.357222 O\n0.720814 0.037905 0.357222 O\n0.220814 0.962095 0.142778 O\n0.220814 0.537905 0.142778 O\n0.746640 0.750000 0.079344 O\n0.752414 0.250000 0.059469 O\n0.247587 0.750000 0.940531 O\n0.753361 0.750000 0.579344 O\n0.779187 0.462095 0.857222 O\n0.779187 0.037905 0.857222 O\n0.279187 0.537905 0.642777 O\n0.279187 0.962095 0.642777 O\n0.246640 0.250000 0.420656 O\n0.747587 0.250000 0.559468 O\n0.253360 0.250000 0.920656 O\n0.252414 0.750000 0.440531 O\n",
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{
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"created_at": "2022-09-04T14:38:47.426331Z",
"updated_at": "2022-09-04T14:38:47.426354Z",
"structure_string": "Cr4 B4 Pb4 O16\n1.0\n5.979857 -0.000000 0.000000\n0.000000 6.803373 0.000000\n-0.000000 -0.000000 8.328754\nCr B Pb O\n4 4 4 16\ndirect\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 -0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.774721 0.738092 B\n0.250000 0.274722 0.761907 B\n0.750000 0.725278 0.238092 B\n0.750000 0.225278 0.261908 B\n0.750000 0.958518 0.637114 Pb\n0.250000 0.041482 0.362886 Pb\n0.750000 0.458518 0.862886 Pb\n0.250000 0.541482 0.137114 Pb\n0.548226 0.174588 0.191503 O\n0.048226 0.825412 0.808496 O\n0.750000 0.610639 0.615711 O\n0.250000 0.389361 0.384289 O\n0.750000 0.110639 0.884289 O\n0.250000 0.889361 0.115711 O\n0.250000 0.674681 0.591213 O\n0.548226 0.674587 0.308497 O\n0.750000 0.325318 0.408786 O\n0.250000 0.174681 0.908786 O\n0.951774 0.174588 0.191503 O\n0.451774 0.825412 0.808496 O\n0.451774 0.325412 0.691503 O\n0.048226 0.325412 0.691503 O\n0.750000 0.825318 0.091213 O\n0.951774 0.674587 0.308497 O\n",
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{
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"updated_at": "2022-09-04T14:38:47.648468Z",
"structure_string": "Co4 P4 O16\n1.0\n4.536485 -0.000000 0.000000\n0.000000 5.416410 0.000000\n-0.000000 -0.000000 9.530762\nCo P O\n4 4 16\ndirect\n0.446447 0.750000 0.234315 Co\n0.946448 0.250000 0.265685 Co\n0.053553 0.750000 0.734315 Co\n0.553554 0.250000 0.765685 Co\n0.384150 0.250000 0.084823 P\n0.884150 0.750000 0.415177 P\n0.115851 0.250000 0.584823 P\n0.615851 0.750000 0.915177 P\n0.780777 0.970579 0.835448 O\n0.780777 0.529421 0.835448 O\n0.280777 0.470579 0.664551 O\n0.280777 0.029421 0.664551 O\n0.783374 0.250000 0.603216 O\n0.810013 0.750000 0.570424 O\n0.189988 0.250000 0.429575 O\n0.219224 0.470579 0.164552 O\n0.719224 0.970579 0.335448 O\n0.719224 0.529421 0.335448 O\n0.283373 0.750000 0.896783 O\n0.219224 0.029421 0.164552 O\n0.716628 0.250000 0.103217 O\n0.689988 0.750000 0.070424 O\n0.216627 0.750000 0.396783 O\n0.310013 0.250000 0.929575 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 4.365177750628455,
"density_atomic": 0.1024831832593074,
"volume": 234.18476316523225,
"volume_molar": 5.876223365117884,
"formula_full": "Co4 P4 O16",
"formula_reduced": "CoPO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.6572484000000003,
"spacegroup": 62
}
]
}