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{
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{
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{
"id": "mp-1235970",
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"structure_string": "Li1 Ti1 V2 Cr1 O10\n1.0\n6.652456 0.000000 -0.178787\n0.000000 6.520392 0.000000\n-0.105356 0.000000 5.350621\nLi Ti V Cr O\n1 1 2 1 10\ndirect\n0.942361 0.250000 0.085871 Li\n0.748301 0.250000 0.525868 Ti\n0.239390 0.250000 0.602715 V\n0.756259 0.750000 0.393853 V\n0.256077 0.750000 0.501338 Cr\n0.051536 0.750000 0.309047 O\n0.195012 0.250000 0.295803 O\n0.252806 0.547377 0.687115 O\n0.252806 0.952623 0.687115 O\n0.464180 0.750000 0.331491 O\n0.522610 0.250000 0.687333 O\n0.768349 0.025064 0.305740 O\n0.768349 0.474936 0.305740 O\n0.771547 0.750000 0.695936 O\n0.970417 0.250000 0.737814 O\n",
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{
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"structure_string": "Li2 V18 O44\n1.0\n3.680966 0.000000 0.000000\n0.000000 10.306631 0.000000\n0.000000 5.122223 21.200336\nLi V O\n2 18 44\ndirect\n0.250000 0.589125 0.486551 Li\n0.750000 0.410875 0.513449 Li\n0.250000 0.594805 0.025844 V\n0.750000 0.134136 0.092644 V\n0.250000 0.908937 0.059869 V\n0.250000 0.156060 0.285430 V\n0.750000 0.932640 0.253330 V\n0.250000 0.476479 0.311243 V\n0.750000 0.657231 0.364335 V\n0.250000 0.213349 0.430165 V\n0.750000 0.977982 0.404356 V\n0.250000 0.022018 0.595644 V\n0.750000 0.786651 0.569835 V\n0.250000 0.342769 0.635665 V\n0.750000 0.523521 0.688757 V\n0.250000 0.067360 0.746670 V\n0.750000 0.843940 0.714570 V\n0.750000 0.091063 0.940131 V\n0.250000 0.865864 0.907356 V\n0.750000 0.405195 0.974156 V\n0.750000 0.575623 0.003299 O\n0.250000 0.781904 0.007430 O\n0.250000 0.089999 0.081232 O\n0.750000 0.285569 0.101623 O\n0.750000 0.955201 0.044944 O\n0.250000 0.554759 0.100862 O\n0.750000 0.027763 0.173285 O\n0.250000 0.810932 0.128769 O\n0.250000 0.247093 0.215116 O\n0.250000 0.511745 0.236266 O\n0.750000 0.107829 0.302638 O\n0.750000 0.775777 0.250250 O\n0.250000 0.287713 0.333231 O\n0.250000 0.973708 0.267072 O\n0.750000 0.491710 0.332238 O\n0.250000 0.026565 0.393151 O\n0.250000 0.643264 0.340752 O\n0.750000 0.854416 0.356866 O\n0.750000 0.155910 0.426442 O\n0.250000 0.367577 0.441114 O\n0.750000 0.596490 0.443923 O\n0.250000 0.121952 0.522426 O\n0.750000 0.878048 0.477574 O\n0.250000 0.403510 0.556077 O\n0.750000 0.632423 0.558886 O\n0.250000 0.844090 0.573558 O\n0.250000 0.145584 0.643134 O\n0.750000 0.356736 0.659248 O\n0.750000 0.973435 0.606849 O\n0.250000 0.508290 0.667762 O\n0.750000 0.026292 0.732928 O\n0.750000 0.712287 0.666769 O\n0.250000 0.224223 0.749750 O\n0.250000 0.892171 0.697362 O\n0.750000 0.488255 0.763734 O\n0.750000 0.752907 0.784884 O\n0.750000 0.189068 0.871231 O\n0.250000 0.972237 0.826715 O\n0.750000 0.445241 0.899138 O\n0.250000 0.044799 0.955056 O\n0.250000 0.714431 0.898377 O\n0.750000 0.910001 0.918768 O\n0.750000 0.218096 0.992570 O\n0.250000 0.424377 0.996701 O\n",
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{
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{
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{
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},
{
"id": "mp-779087",
"created_at": "2022-09-04T14:45:42.331874Z",
"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n3.174132 8.258391 0.000000\n-3.174132 8.258391 0.000000\n0.000000 4.141185 7.161394\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.240885 0.740849 0.301767 Li\n0.740849 0.240885 0.301767 Li\n0.401473 0.899681 0.715746 Li\n0.899681 0.401473 0.715746 Li\n0.108037 0.607972 0.982427 Li\n0.607972 0.108037 0.982427 Li\n0.179861 0.179861 0.012246 Mn\n0.679882 0.679882 0.012060 Mn\n0.006369 0.006369 0.628106 Mn\n0.314200 0.314200 0.359345 Mn\n0.504040 0.504040 0.632439 Fe\n0.815873 0.815873 0.359995 Fe\n0.583685 0.084077 0.665785 B\n0.084077 0.583685 0.665785 B\n0.418876 0.914161 0.334883 B\n0.914161 0.418876 0.334883 B\n0.998874 0.998874 0.000356 B\n0.500951 0.500951 0.997535 B\n0.460754 0.460754 0.191134 O\n0.958035 0.958035 0.195051 O\n0.037287 0.544626 0.557721 O\n0.544626 0.037287 0.557721 O\n0.095825 0.095825 0.887194 O\n0.597655 0.597655 0.883847 O\n0.676523 0.185033 0.580259 O\n0.185033 0.676523 0.580259 O\n0.029902 0.529742 0.859231 O\n0.529742 0.029902 0.859231 O\n0.375392 0.875701 0.222729 O\n0.875701 0.375392 0.222729 O\n0.444314 0.444314 0.916231 O\n0.941857 0.941857 0.921139 O\n0.515790 0.011420 0.252846 O\n0.011420 0.515790 0.252846 O\n0.363124 0.857276 0.528266 O\n0.857276 0.363124 0.528266 O\n",
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"formula_full": "Li6 Mn4 Fe2 B6 O18",
"formula_reduced": "Li3Mn2Fe(BO3)3",
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},
{
"id": "mp-579560",
"created_at": "2022-09-04T14:45:42.340919Z",
"structure_string": "Cs3 Sb2 Br9\n1.0\n4.070673 -7.050613 0.000000\n4.070673 7.050613 0.000000\n0.000000 0.000000 9.912587\nCs Sb Br\n3 2 9\ndirect\n0.666667 0.333333 0.677780 Cs\n0.333333 0.666667 0.322220 Cs\n0.000000 0.000000 0.000000 Cs\n0.666667 0.333333 0.186662 Sb\n0.333333 0.666667 0.813338 Sb\n0.652827 0.826413 0.664776 Br\n0.826413 0.173587 0.335224 Br\n0.173587 0.347173 0.664776 Br\n0.500000 0.000000 0.000000 Br\n0.826413 0.652827 0.335224 Br\n0.347173 0.173587 0.335224 Br\n0.173587 0.826413 0.664776 Br\n0.500000 0.500000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n",
"nsites": 14,
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"elements": [
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"Br"
],
"chemical_system": "Br-Cs-Sb",
"density": 3.97297583242057,
"density_atomic": 0.024604692059310294,
"volume": 568.9971638845392,
"volume_molar": 24.475578663953453,
"formula_full": "Cs3 Sb2 Br9",
"formula_reduced": "Cs3Sb2Br9",
"formula_anonymous": "A2B3C9",
"energy": -47.31433015,
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"updated_at": "2021-11-28T01:37:15.862000Z",
"spacegroup": 164
},
{
"id": "mp-776505",
"created_at": "2022-09-04T14:45:42.342748Z",
"structure_string": "Cr8 O2 F22\n1.0\n-5.064818 0.018940 0.029746\n-2.514858 -4.703389 0.033111\n2.437375 -0.839691 16.708312\nCr O F\n8 2 22\ndirect\n0.743843 0.614939 0.128997 Cr\n0.756157 0.135061 0.621003 Cr\n0.501928 0.753308 0.749614 Cr\n0.507923 0.259925 0.247310 Cr\n0.250000 0.875000 0.375000 Cr\n0.250000 0.375000 0.875000 Cr\n0.992077 0.490075 0.502690 Cr\n0.998072 0.996692 0.000386 Cr\n0.686276 0.467725 0.218148 O\n0.813724 0.282275 0.531852 O\n0.813959 0.778827 0.034914 F\n0.743293 0.937039 0.186954 F\n0.756707 0.812961 0.563046 F\n0.751819 0.312227 0.062503 F\n0.686041 0.971173 0.715086 F\n0.685162 0.658866 0.408650 F\n0.814363 0.592400 0.842588 F\n0.814838 0.091134 0.341350 F\n0.314663 0.841631 0.093046 F\n0.748181 0.437773 0.687497 F\n0.257392 0.561281 0.311902 F\n0.685637 0.157600 0.907412 F\n0.185337 0.908369 0.656954 F\n0.183079 0.408277 0.156762 F\n0.181099 0.713222 0.467644 F\n0.314068 0.533095 0.781460 F\n0.316921 0.341723 0.593238 F\n0.318901 0.036777 0.282356 F\n0.244839 0.687696 0.937373 F\n0.242608 0.188719 0.438098 F\n0.255161 0.062304 0.812627 F\n0.185932 0.216905 0.968540 F\n",
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],
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"density": 3.603050389901311,
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"volume": 399.0825940616482,
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"formula_full": "Cr8 O2 F22",
"formula_reduced": "Cr4OF11",
"formula_anonymous": "AB4C11",
"energy": -221.40700408,
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"updated_at": "2021-11-28T01:37:16.628000Z",
"spacegroup": 2
}
]
}