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{
"id": "mp-35690",
"created_at": "2022-09-04T14:47:25.436213Z",
"structure_string": "Co5 Ru1 O8\n1.0\n5.254823 -2.985576 0.000000\n5.254823 2.985576 0.000000\n3.558541 0.000000 4.885040\nCo Ru O\n5 1 8\ndirect\n0.867478 0.867478 0.867478 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.132522 0.132522 0.132522 Co\n0.500000 0.500000 0.500000 Ru\n0.271592 0.734970 0.734970 O\n0.734970 0.734970 0.271592 O\n0.734970 0.271592 0.734970 O\n0.732929 0.732929 0.732929 O\n0.267071 0.267071 0.267071 O\n0.265030 0.728408 0.265030 O\n0.265030 0.265030 0.728408 O\n0.728408 0.265030 0.265030 O\n",
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{
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},
{
"id": "mp-19052",
"created_at": "2022-09-04T14:47:25.444867Z",
"structure_string": "K3 V1 O4\n1.0\n-2.838629 2.838629 5.225085\n2.838629 -2.838629 5.225085\n2.838629 2.838629 -5.225085\nK V O\n3 1 4\ndirect\n0.250000 0.750000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 V\n0.916543 0.275408 0.000000 O\n0.724592 0.724592 0.641135 O\n0.083457 0.083457 0.358865 O\n0.275408 0.916543 0.000000 O\n",
"nsites": 8,
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"density": 2.28983546939083,
"density_atomic": 0.04750281705065642,
"volume": 168.41106478946077,
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"formula_full": "K3 V1 O4",
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"energy": -50.32381081,
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},
{
"id": "mp-753829",
"created_at": "2022-09-04T14:47:25.691001Z",
"structure_string": "Cr4 O6\n1.0\n2.564039 -4.440977 -0.000013\n5.128194 0.000091 0.000113\n2.564222 1.480461 4.793805\nCr O\n4 6\ndirect\n0.000708 0.998580 0.002128 Cr\n0.500465 0.999059 0.501420 Cr\n0.685256 0.629498 0.055750 Cr\n0.313464 0.373071 0.940399 Cr\n0.609807 0.502954 0.779798 O\n0.114499 0.170642 0.220303 O\n0.714855 0.894169 0.220309 O\n0.282741 0.107477 0.779796 O\n0.887238 0.830027 0.779799 O\n0.390969 0.494524 0.220298 O\n",
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"formula_full": "Cr4 O6",
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"formula_anonymous": "A2B3",
"energy": -91.34396397,
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{
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"structure_string": "Sr2 Mg1 H8 O6\n1.0\n3.681995 -0.120237 0.122205\n-0.211041 6.506757 0.366144\n0.247370 0.410841 9.017145\nSr Mg H O\n2 1 8 6\ndirect\n0.035424 0.650230 0.771150 Sr\n0.996131 0.287736 0.109747 Sr\n0.667751 0.594989 0.386340 Mg\n0.243833 0.116064 0.801124 H\n0.818977 0.105673 0.801790 H\n0.672799 0.978369 0.348446 H\n0.087313 0.952973 0.367720 H\n0.601417 0.977074 0.631892 H\n0.427617 0.907349 0.177645 H\n0.490899 0.375604 0.623786 H\n0.529413 0.600552 0.063487 H\n0.032146 0.192027 0.839290 O\n0.846278 0.909970 0.422141 O\n0.539337 0.946548 0.739156 O\n0.438896 0.044419 0.215212 O\n0.550011 0.524413 0.606136 O\n0.521758 0.523510 0.974146 O\n",
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"elements": [
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"density": 2.34454089180115,
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"volume": 215.03051289699002,
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"formula_full": "Sr2 Mg1 H8 O6",
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"energy": -89.53319962,
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{
"id": "mp-1227157",
"created_at": "2022-09-04T14:47:25.704990Z",
"structure_string": "Ca5 Bi6 Cl12 O8\n1.0\n-2.785075 5.604708 11.099067\n2.785075 -5.604708 11.099067\n2.785075 5.604708 -11.099067\nCa Bi Cl O\n5 6 12 8\ndirect\n0.808065 0.308065 0.500000 Ca\n0.191935 0.691935 0.500000 Ca\n0.730774 0.500000 0.230774 Ca\n0.000000 0.000000 0.000000 Ca\n0.269226 0.500000 0.769226 Ca\n0.059464 0.803591 0.255873 Bi\n0.302040 0.302040 0.000000 Bi\n0.547719 0.803591 0.744127 Bi\n0.452281 0.196409 0.255873 Bi\n0.697960 0.697960 0.000000 Bi\n0.940536 0.196409 0.744127 Bi\n0.631300 0.131300 0.500000 Cl\n0.887624 0.622305 0.265319 Cl\n0.124521 0.124521 0.000000 Cl\n0.356986 0.622305 0.734681 Cl\n0.643014 0.377695 0.265319 Cl\n0.875479 0.875479 0.000000 Cl\n0.112376 0.377695 0.734681 Cl\n0.368700 0.868700 0.500000 Cl\n0.238627 0.000000 0.238627 Cl\n0.500000 0.500000 0.000000 Cl\n0.761373 0.000000 0.761373 Cl\n0.000000 0.500000 0.500000 Cl\n0.623120 0.994758 0.116144 O\n0.878613 0.506975 0.883856 O\n0.121387 0.005242 0.628362 O\n0.376880 0.493025 0.371638 O\n0.623120 0.506975 0.628362 O\n0.878613 0.994758 0.371638 O\n0.121387 0.493025 0.116144 O\n0.376880 0.005242 0.883856 O\n",
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"elements": [
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],
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"density": 4.8107450840377215,
"density_atomic": 0.044732723797651856,
"volume": 693.0049719357191,
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"formula_full": "Ca5 Bi6 Cl12 O8",
"formula_reduced": "Ca5Bi6(Cl3O2)4",
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"energy": -165.36007443,
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{
"id": "mp-676637",
"created_at": "2022-09-04T14:47:25.859741Z",
"structure_string": "Na8 U4 I24\n1.0\n7.571382 0.184188 5.114673\n2.772210 6.998824 5.264816\n1.617396 1.702463 34.685620\nNa U I\n8 4 24\ndirect\n0.496397 0.498129 0.124508 Na\n0.681151 0.675150 0.171323 Na\n0.496249 0.496586 0.374972 Na\n0.680226 0.674496 0.421688 Na\n0.494840 0.501009 0.623648 Na\n0.317309 0.326773 0.830367 Na\n0.682984 0.679281 0.670282 Na\n0.678117 0.669622 0.921417 Na\n0.995125 0.002283 0.000452 U\n0.001105 0.002482 0.248596 U\n0.000897 0.002411 0.498852 U\n0.008718 0.996984 0.748865 U\n0.091052 0.371654 0.191510 I\n0.363296 0.775177 0.023388 I\n0.766689 0.086354 0.098384 I\n0.247617 0.901932 0.153324 I\n0.641297 0.238947 0.224278 I\n0.090370 0.372424 0.441492 I\n0.896539 0.634603 0.060934 I\n0.363470 0.776064 0.273256 I\n0.766592 0.085258 0.347818 I\n0.247090 0.903116 0.403733 I\n0.641338 0.240828 0.473874 I\n0.091195 0.371703 0.691758 I\n0.895719 0.638106 0.310501 I\n0.363607 0.775449 0.523335 I\n0.767064 0.086279 0.597251 I\n0.247520 0.904286 0.652816 I\n0.631524 0.242625 0.724748 I\n0.091119 0.371488 0.940606 I\n0.897154 0.636798 0.560639 I\n0.366544 0.759687 0.775001 I\n0.758240 0.083588 0.846717 I\n0.242976 0.910655 0.903326 I\n0.645553 0.232446 0.975531 I\n0.908320 0.630326 0.809561 I\n",
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"formula_full": "Na8 U4 I24",
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{
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{
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"created_at": "2022-09-04T14:47:25.861223Z",
"structure_string": "Rb1 P1\n1.0\n2.445665 4.304392 0.000000\n-2.445665 4.304392 0.000000\n0.000000 2.913287 4.145387\nRb P\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 P\n",
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{
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"structure_string": "Li14 Co10 O24\n1.0\n5.027835 -0.071927 5.866598\n-4.968050 0.029665 7.085728\n-4.188612 -6.471954 -0.144299\nLi Co O\n14 10 24\ndirect\n0.584872 0.251082 0.832447 Li\n0.084757 0.747637 0.838204 Li\n0.969517 0.108949 0.596046 Li\n0.465233 0.610317 0.592611 Li\n0.207727 0.386122 0.080178 Li\n0.703313 0.889337 0.076222 Li\n0.118892 0.629941 0.249219 Li\n0.616085 0.128782 0.249329 Li\n0.285651 0.129594 0.916384 Li\n0.788648 0.628130 0.916766 Li\n0.377939 0.870360 0.748035 Li\n0.881694 0.369111 0.753749 Li\n0.540945 0.374308 0.410261 Li\n0.047161 0.873406 0.414085 Li\n0.000200 0.995780 0.997754 Co\n0.497426 0.498902 0.993355 Co\n0.169483 0.501967 0.673015 Co\n0.669837 0.000930 0.673225 Co\n0.257114 0.252991 0.500607 Co\n0.758144 0.744981 0.508126 Co\n0.904527 0.249834 0.158055 Co\n0.407407 0.751734 0.156886 Co\n0.331895 0.002125 0.331394 Co\n0.833734 0.498987 0.333323 Co\n0.010090 0.431059 0.215146 O\n0.513892 0.929698 0.213327 O\n0.152968 0.069877 0.453435 O\n0.655458 0.568346 0.453011 O\n0.787248 0.160875 0.727230 O\n0.280390 0.661626 0.721697 O\n0.386592 0.339637 0.943199 O\n0.900069 0.828631 0.963173 O\n0.176939 0.940568 0.891667 O\n0.677002 0.440792 0.890652 O\n0.335460 0.434055 0.547630 O\n0.829521 0.936376 0.549266 O\n0.332239 0.567484 0.117905 O\n0.831461 0.064670 0.122110 O\n0.493302 0.057815 0.773298 O\n0.990612 0.559822 0.777018 O\n0.431494 0.187058 0.375924 O\n0.953522 0.672033 0.404471 O\n0.097399 0.171826 0.047444 O\n0.598022 0.672713 0.043300 O\n0.071327 0.327548 0.623538 O\n0.563607 0.825864 0.613983 O\n0.711393 0.329036 0.264187 O\n0.217794 0.827286 0.268114 O\n",
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},
{
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"structure_string": "Ti2 Al4 O10\n1.0\n3.646821 -0.308957 0.000000\n-1.426294 4.902399 0.000000\n0.000000 0.000000 9.627250\nTi Al O\n2 4 10\ndirect\n0.128905 0.254780 0.062116 Ti\n0.871095 0.745220 0.562116 Ti\n0.141446 0.284157 0.431395 Al\n0.188005 0.379363 0.754648 Al\n0.811995 0.620637 0.254648 Al\n0.858554 0.715843 0.931395 Al\n0.056131 0.116764 0.612437 O\n0.044062 0.088074 0.880513 O\n0.247247 0.492323 0.254464 O\n0.315443 0.633387 0.579095 O\n0.308100 0.615613 0.925332 O\n0.684557 0.366613 0.079095 O\n0.691900 0.384387 0.425332 O\n0.752753 0.507677 0.754464 O\n0.943869 0.883236 0.112437 O\n0.955938 0.911926 0.380513 O\n",
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{
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]
}