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{
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{
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{
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{
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{
"id": "mp-1211061",
"created_at": "2022-09-04T14:45:03.070317Z",
"structure_string": "Na8 Hf2 C16 O38\n1.0\n3.768125 -9.499910 0.000000\n3.768125 9.499910 0.000000\n0.000000 0.000000 12.262817\nNa Hf C O\n8 2 16 38\ndirect\n0.020988 0.557798 0.331851 Na\n0.979012 0.442202 0.831851 Na\n0.442202 0.979012 0.168149 Na\n0.557798 0.020988 0.668149 Na\n0.140031 0.140031 0.000000 Na\n0.859969 0.859969 0.500000 Na\n0.586476 0.413524 0.250000 Na\n0.413524 0.586476 0.750000 Na\n0.391433 0.608567 0.250000 Hf\n0.608567 0.391433 0.750000 Hf\n0.038227 0.228527 0.358630 C\n0.961773 0.771473 0.858630 C\n0.771473 0.961773 0.141370 C\n0.228527 0.038227 0.641370 C\n0.180505 0.215144 0.341155 C\n0.819495 0.784856 0.841155 C\n0.784856 0.819495 0.158845 C\n0.215144 0.180505 0.658845 C\n0.145166 0.551619 0.066937 C\n0.854834 0.448381 0.566937 C\n0.448381 0.854834 0.433063 C\n0.551619 0.145166 0.933063 C\n0.227172 0.482705 0.016879 C\n0.772828 0.517295 0.516879 C\n0.517295 0.772828 0.483121 C\n0.482705 0.227172 0.983121 C\n0.215748 0.628437 0.161858 O\n0.784252 0.371563 0.661858 O\n0.371563 0.784252 0.338142 O\n0.628437 0.215748 0.838142 O\n0.329452 0.357528 0.286346 O\n0.670548 0.642472 0.786346 O\n0.642472 0.670548 0.213654 O\n0.357528 0.329452 0.713654 O\n0.895832 0.578452 0.172843 O\n0.104168 0.421548 0.672843 O\n0.421548 0.104168 0.327157 O\n0.578452 0.895832 0.827157 O\n0.109244 0.389947 0.324011 O\n0.890756 0.610053 0.824011 O\n0.610053 0.890756 0.175989 O\n0.389947 0.109244 0.675989 O\n0.323843 0.485401 0.086786 O\n0.676157 0.514599 0.586786 O\n0.514599 0.676157 0.413214 O\n0.485401 0.323843 0.913214 O\n0.805961 0.573001 0.420905 O\n0.194039 0.426999 0.920905 O\n0.426999 0.194039 0.079095 O\n0.573001 0.805961 0.579095 O\n0.906489 0.120094 0.100873 O\n0.093511 0.879906 0.600873 O\n0.879906 0.093511 0.399127 O\n0.120094 0.906489 0.899127 O\n0.078614 0.144258 0.622388 O\n0.921386 0.855742 0.122388 O\n0.855742 0.921386 0.877612 O\n0.144258 0.078614 0.377612 O\n0.023708 0.528793 0.018000 O\n0.976292 0.471207 0.518000 O\n0.471207 0.976292 0.482000 O\n0.528793 0.023708 0.982000 O\n0.708696 0.291304 0.250000 O\n0.291304 0.708696 0.750000 O\n",
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{
"id": "mp-1078610",
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"structure_string": "Eu2 Ge6\n1.0\n3.139729 -5.438171 0.000000\n3.139729 5.438171 0.000000\n0.000000 0.000000 5.131293\nEu Ge\n2 6\ndirect\n0.333333 0.666667 0.750000 Eu\n0.666667 0.333333 0.250000 Eu\n0.141358 0.858642 0.250000 Ge\n0.141358 0.282716 0.250000 Ge\n0.717284 0.858642 0.250000 Ge\n0.858642 0.141358 0.750000 Ge\n0.858642 0.717284 0.750000 Ge\n0.282716 0.141358 0.750000 Ge\n",
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{
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{
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"structure_string": "Cu16 Cl8 O24\n1.0\n5.763770 -6.328494 0.000000\n5.763770 6.328494 0.000000\n-1.184779 0.000000 8.477452\nCu Cl O\n16 8 24\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.999688 0.752903 0.251693 Cu\n0.251693 0.999688 0.752903 Cu\n0.752903 0.251693 0.999688 Cu\n0.000312 0.247097 0.748307 Cu\n0.748307 0.000312 0.247097 Cu\n0.247097 0.748307 0.000312 Cu\n0.245781 0.498815 0.252747 Cu\n0.252747 0.245781 0.498815 Cu\n0.498815 0.252747 0.245781 Cu\n0.754219 0.501185 0.747253 Cu\n0.747253 0.754219 0.501185 Cu\n0.501185 0.747253 0.754219 Cu\n0.809324 0.809324 0.809324 Cl\n0.190676 0.190676 0.190676 Cl\n0.312170 0.806642 0.310113 Cl\n0.310113 0.312170 0.806642 Cl\n0.806642 0.310113 0.312170 Cl\n0.687830 0.193358 0.689887 Cl\n0.689887 0.687830 0.193358 Cl\n0.193358 0.689887 0.687830 Cl\n0.224666 0.532076 0.035614 O\n0.035614 0.224666 0.532076 O\n0.532076 0.035614 0.224666 O\n0.775334 0.467924 0.964386 O\n0.964386 0.775334 0.467924 O\n0.467924 0.964386 0.775334 O\n0.031825 0.733847 0.036815 O\n0.036815 0.031825 0.733847 O\n0.733847 0.036815 0.031825 O\n0.968175 0.266153 0.963185 O\n0.963185 0.968175 0.266153 O\n0.266153 0.963185 0.968175 O\n0.032513 0.538832 0.239914 O\n0.239914 0.032513 0.538832 O\n0.538832 0.239914 0.032513 O\n0.967487 0.461168 0.760086 O\n0.760086 0.967487 0.461168 O\n0.461168 0.760086 0.967487 O\n0.731864 0.537383 0.532088 O\n0.532088 0.731864 0.537383 O\n0.537383 0.532088 0.731864 O\n0.268136 0.462617 0.467912 O\n0.467912 0.268136 0.462617 O\n0.462617 0.467912 0.268136 O\n",
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{
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"structure_string": "Mn3 Cr2 Sb3 O16\n1.0\n6.086893 0.031637 0.010580\n-3.016049 5.223837 0.000078\n0.014838 0.008730 9.046674\nMn Cr Sb O\n3 2 3 16\ndirect\n0.661600 0.830803 0.214706 Mn\n0.827139 0.662423 0.710125 Mn\n0.827128 0.164737 0.710130 Mn\n0.340179 0.670082 0.492845 Cr\n0.682153 0.341096 0.984071 Cr\n0.164147 0.830663 0.209828 Sb\n0.164140 0.333505 0.209820 Sb\n0.329189 0.164598 0.709473 Sb\n0.162900 0.832141 0.604177 O\n0.043628 0.521810 0.347107 O\n0.306259 0.653156 0.086161 O\n0.023030 0.011516 0.326789 O\n0.988887 0.994466 0.815739 O\n0.162873 0.330767 0.604188 O\n0.475129 0.952280 0.337391 O\n0.475102 0.522830 0.337400 O\n0.334594 0.167318 0.096661 O\n0.675213 0.837619 0.603305 O\n0.531138 0.483085 0.837654 O\n0.531158 0.048063 0.837661 O\n0.672136 0.336056 0.599937 O\n0.835469 0.670671 0.105168 O\n0.951328 0.475686 0.830232 O\n0.835481 0.164829 0.105153 O\n",
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{
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"structure_string": "Li4 Cr1 Co2 Ni3 P6 O24\n1.0\n8.354176 0.000000 0.000000\n3.820902 7.561441 0.000000\n3.816736 2.381717 7.179310\nLi Cr Co Ni P O\n4 1 2 3 6 24\ndirect\n0.251887 0.645526 0.853429 Li\n0.729393 0.354395 0.148660 Li\n0.356397 0.146336 0.730090 Li\n0.146710 0.727961 0.355581 Li\n0.144057 0.144152 0.147252 Cr\n0.986500 0.003468 0.997456 Co\n0.510510 0.502077 0.495864 Co\n0.857984 0.854592 0.854012 Ni\n0.642447 0.645318 0.644262 Ni\n0.354254 0.350620 0.353748 Ni\n0.947267 0.550453 0.252656 P\n0.553646 0.249307 0.950800 P\n0.250917 0.950279 0.550928 P\n0.751799 0.046261 0.455279 P\n0.447666 0.750383 0.044931 P\n0.053282 0.455708 0.752988 P\n0.888936 0.498716 0.694940 O\n0.686874 0.891899 0.485896 O\n0.946470 0.738103 0.088042 O\n0.455571 0.690602 0.896026 O\n0.987646 0.388007 0.188559 O\n0.750321 0.566578 0.402272 O\n0.749120 0.096002 0.928871 O\n0.548436 0.410855 0.762895 O\n0.821258 0.013463 0.606958 O\n0.398478 0.750454 0.569896 O\n0.904643 0.073766 0.251379 O\n0.610370 0.813420 0.996438 O\n0.391662 0.179274 0.993846 O\n0.100414 0.926208 0.749534 O\n0.599035 0.246810 0.431960 O\n0.184648 0.988856 0.390771 O\n0.432479 0.596519 0.243581 O\n0.244727 0.907043 0.077445 O\n0.252840 0.427923 0.596849 O\n0.040439 0.603468 0.817365 O\n0.527162 0.314280 0.105682 O\n0.073050 0.253283 0.907629 O\n0.318944 0.103139 0.524710 O\n0.101760 0.521499 0.323521 O\n",
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"elements": [
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"density_atomic": 0.08820010388387979,
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"volume_molar": 6.827815948979465,
"formula_full": "Li4 Cr1 Co2 Ni3 P6 O24",
"formula_reduced": "Li4CrCo2Ni3(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -291.33821497,
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"energy_uncorrected": -261.95221497,
"band_gap": 2.9872,
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"updated_at": "2021-11-28T01:36:41.854000Z",
"spacegroup": 1
},
{
"id": "mp-771648",
"created_at": "2022-09-04T14:45:02.600563Z",
"structure_string": "Rb2 Cr2 O4\n1.0\n-1.588319 -2.751096 0.000046\n-1.588512 -0.917130 12.569214\n-3.176678 0.000024 0.000045\nRb Cr O\n2 2 4\ndirect\n0.499999 0.500003 0.499999 Rb\n0.000000 0.999997 0.000001 Rb\n0.250000 0.250000 0.250001 Cr\n0.750002 0.750000 0.749996 Cr\n0.389814 0.830558 0.389815 O\n0.889815 0.330557 0.889815 O\n0.110185 0.669442 0.110186 O\n0.610185 0.169443 0.610185 O\n",
"nsites": 8,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-O-Rb",
"density": 5.123483092494508,
"density_atomic": 0.0728286198087122,
"volume": 109.84692585157286,
"volume_molar": 8.268920619143184,
"formula_full": "Rb2 Cr2 O4",
"formula_reduced": "RbCrO2",
"formula_anonymous": "ABC2",
"energy": -57.05933018,
"energy_per_atom": -7.1324162725,
"energy_above_hull": null,
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"energy_uncorrected": -50.31333018,
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"total_magnetization": 2.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.137000Z",
"spacegroup": 166
},
{
"id": "mp-779091",
"created_at": "2022-09-04T14:44:57.151479Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n9.049847 0.000000 0.000000\n0.000000 5.319952 0.000000\n0.000000 5.227182 10.092738\nLi Fe B O\n2 8 8 24\ndirect\n0.254131 0.494785 0.153855 Li\n0.745869 0.494785 0.653855 Li\n0.414553 0.960869 0.878376 Fe\n0.406676 0.533952 0.629384 Fe\n0.593324 0.533952 0.129384 Fe\n0.585447 0.960869 0.378376 Fe\n0.917730 0.032738 0.625019 Fe\n0.079452 0.468224 0.377427 Fe\n0.920548 0.468224 0.877427 Fe\n0.082270 0.032738 0.125019 Fe\n0.420740 0.466646 0.372579 B\n0.577036 0.045631 0.630175 B\n0.422964 0.045631 0.130175 B\n0.579260 0.466646 0.872579 B\n0.919862 0.536593 0.126650 B\n0.917842 0.954202 0.379672 B\n0.082158 0.954202 0.879672 B\n0.080138 0.536593 0.626650 B\n0.282481 0.408441 0.347235 O\n0.438866 0.835772 0.085489 O\n0.292670 0.165318 0.128754 O\n0.447857 0.122175 0.676944 O\n0.543152 0.364291 0.331776 O\n0.456848 0.364291 0.831776 O\n0.446823 0.638927 0.433920 O\n0.553177 0.638927 0.933920 O\n0.707330 0.165318 0.628754 O\n0.561134 0.835772 0.585489 O\n0.552143 0.122175 0.176944 O\n0.785924 0.644183 0.135604 O\n0.717519 0.408441 0.847235 O\n0.965942 0.860649 0.831054 O\n0.942391 0.158870 0.420121 O\n0.779225 0.839297 0.393683 O\n0.931433 0.356933 0.069992 O\n0.068567 0.356933 0.569992 O\n0.049842 0.601176 0.174451 O\n0.950158 0.601176 0.674451 O\n0.034058 0.860649 0.331054 O\n0.220775 0.839297 0.893683 O\n0.057609 0.158870 0.920121 O\n0.214076 0.644183 0.635604 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1819602513414766,
"density_atomic": 0.08643533911179954,
"volume": 485.91236445171137,
"volume_molar": 6.9672206089348245,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.29259858,
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"updated_at": "2021-11-28T01:36:48.112000Z",
"spacegroup": 7
}
]
}