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{
"id": "mp-1075240",
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"structure_string": "Mg6 Si8\n1.0\n5.684187 0.000000 0.000000\n-2.461434 6.767898 0.000000\n-1.578429 -3.006190 6.692694\nMg Si\n6 8\ndirect\n0.852441 0.573488 0.536948 Mg\n0.411474 0.757549 0.520721 Mg\n0.501149 0.225098 0.833103 Mg\n0.724939 0.726304 0.934369 Mg\n0.941745 0.943940 0.384175 Mg\n0.224136 0.250953 0.165783 Mg\n0.046044 0.348205 0.738458 Si\n0.269067 0.858155 0.906472 Si\n0.897294 0.527368 0.176006 Si\n0.303911 0.622767 0.087183 Si\n0.948469 0.004204 0.768494 Si\n0.571335 0.136398 0.464440 Si\n0.355330 0.384667 0.561124 Si\n0.699139 0.141174 0.169446 Si\n",
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{
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"structure_string": "Tc4 B16\n1.0\n2.655786 -4.599956 0.000000\n2.655786 4.599956 0.000000\n0.000000 0.000000 6.463218\nTc B\n4 16\ndirect\n0.333333 0.666667 0.250000 Tc\n0.666667 0.333333 0.750000 Tc\n0.000000 0.000000 0.250000 Tc\n0.000000 0.000000 0.750000 Tc\n0.336073 0.336073 0.500000 B\n0.663927 0.000000 0.500000 B\n0.000000 0.663927 0.500000 B\n0.663927 0.663927 0.500000 B\n0.000000 0.336073 0.500000 B\n0.336073 0.000000 0.500000 B\n0.663927 0.663927 0.000000 B\n0.336073 0.000000 0.000000 B\n0.000000 0.336073 0.000000 B\n0.336073 0.336073 0.000000 B\n0.000000 0.663927 0.000000 B\n0.663927 0.000000 0.000000 B\n0.333333 0.666667 0.881822 B\n0.666667 0.333333 0.118178 B\n0.666667 0.333333 0.381822 B\n0.333333 0.666667 0.618178 B\n",
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{
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"structure_string": "Pu2 F6\n1.0\n2.070228 -3.585739 0.000000\n2.070228 3.585739 0.000000\n0.000000 0.000000 7.212300\nPu F\n2 6\ndirect\n0.666667 0.333333 0.750000 Pu\n0.333333 0.666667 0.250000 Pu\n0.666667 0.333333 0.422212 F\n0.666667 0.333333 0.077788 F\n0.000000 0.000000 0.250000 F\n0.000000 0.000000 0.750000 F\n0.333333 0.666667 0.922212 F\n0.333333 0.666667 0.577788 F\n",
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"formula_full": "Pu2 F6",
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{
"id": "mp-752430",
"created_at": "2022-09-04T14:48:31.254069Z",
"structure_string": "Li16 Mn4 Si8 O28\n1.0\n0.000005 5.490430 -0.000017\n-13.486990 -0.000011 0.209915\n-0.637740 -0.000026 8.137220\nLi Mn Si O\n16 4 8 28\ndirect\n0.158614 0.421856 0.875556 Li\n0.658628 0.921877 0.875560 Li\n0.841390 0.421855 0.375557 Li\n0.341377 0.921874 0.375561 Li\n0.177359 0.293343 0.594278 Li\n0.677363 0.793357 0.594273 Li\n0.822649 0.293342 0.094284 Li\n0.322640 0.793360 0.094275 Li\n0.354719 0.223635 0.946912 Li\n0.854780 0.723653 0.946905 Li\n0.645274 0.223636 0.446905 Li\n0.145220 0.723653 0.446904 Li\n0.690187 0.495212 0.021175 Li\n0.190184 0.995223 0.021176 Li\n0.309819 0.495214 0.521178 Li\n0.809813 0.995222 0.521186 Li\n0.338637 0.649275 0.799225 Mn\n0.661363 0.649273 0.299223 Mn\n0.838511 0.149317 0.799251 Mn\n0.161479 0.149294 0.299273 Mn\n0.670000 0.365305 0.736711 Si\n0.170021 0.865313 0.736719 Si\n0.329999 0.365305 0.236709 Si\n0.829981 0.865314 0.236720 Si\n0.334467 0.073808 0.671380 Si\n0.834474 0.573819 0.671332 Si\n0.665532 0.073807 0.171376 Si\n0.165534 0.573821 0.171348 Si\n0.685636 0.473765 0.604860 O\n0.185635 0.973770 0.604859 O\n0.314361 0.473767 0.104860 O\n0.814365 0.973769 0.104860 O\n0.815656 0.388454 0.902275 O\n0.315659 0.888457 0.902277 O\n0.184346 0.388454 0.402274 O\n0.684342 0.888457 0.402278 O\n0.385277 0.337093 0.770143 O\n0.885272 0.837101 0.770144 O\n0.614723 0.337093 0.270144 O\n0.114730 0.837100 0.270144 O\n0.811409 0.279184 0.640085 O\n0.311406 0.779182 0.640092 O\n0.188589 0.279182 0.140088 O\n0.688592 0.779182 0.140091 O\n0.313287 0.165012 0.524578 O\n0.813220 0.664989 0.524539 O\n0.686713 0.165010 0.024575 O\n0.186781 0.664989 0.024542 O\n0.196531 0.106812 0.837201 O\n0.696619 0.606850 0.837174 O\n0.803467 0.106812 0.337200 O\n0.303364 0.606861 0.337201 O\n0.620081 0.042666 0.705330 O\n0.120111 0.542657 0.705313 O\n0.379918 0.042666 0.205330 O\n0.879891 0.542658 0.205312 O\n",
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.7687800158115072,
"density_atomic": 0.09305091747138124,
"volume": 601.8210407997683,
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"formula_full": "Li16 Mn4 Si8 O28",
"formula_reduced": "Li4MnSi2O7",
"formula_anonymous": "AB2C4D7",
"energy": -403.79376146,
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"spacegroup": 9
},
{
"id": "mp-763290",
"created_at": "2022-09-04T14:48:30.775422Z",
"structure_string": "V6 O8 F4\n1.0\n3.083080 0.000000 0.000000\n0.000000 4.670098 0.000000\n0.000000 0.000000 13.951030\nV O F\n6 8 4\ndirect\n0.500000 0.696378 0.007772 V\n0.500000 0.748833 0.332807 V\n0.500000 0.806223 0.660065 V\n0.000000 0.193777 0.160065 V\n0.000000 0.303622 0.507772 V\n0.000000 0.251167 0.832807 V\n0.000000 0.933578 0.268199 O\n0.000000 0.995254 0.594570 O\n0.500000 0.066422 0.768199 O\n0.500000 0.004746 0.094570 O\n0.500000 0.478891 0.566639 O\n0.500000 0.445851 0.903590 O\n0.000000 0.521109 0.066639 O\n0.000000 0.554149 0.403590 O\n0.000000 0.921707 0.936128 F\n0.500000 0.078293 0.436128 F\n0.500000 0.421630 0.230388 F\n0.000000 0.578370 0.730388 F\n",
"nsites": 18,
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"elements": [
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"density": 4.213021543487742,
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"volume": 200.8709163329821,
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"formula_full": "V6 O8 F4",
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{
"id": "mp-1227881",
"created_at": "2022-09-04T14:48:29.195686Z",
"structure_string": "Ba1 Mg1 In3\n1.0\n-2.448908 2.448908 6.356199\n2.448908 -2.448908 6.356199\n2.448908 2.448908 -6.356199\nBa Mg In\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Mg\n0.385470 0.385470 0.000000 In\n0.614530 0.614530 0.000000 In\n0.250000 0.750000 0.500000 In\n",
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{
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"structure_string": "Li8 V4 O8 F4\n1.0\n3.032216 0.000000 0.000000\n0.000000 7.371425 0.000000\n0.000000 0.279396 10.335608\nLi V O F\n8 4 8 4\ndirect\n0.500000 0.872773 0.677154 Li\n0.500000 0.842369 0.171499 Li\n0.500000 0.159092 0.334564 Li\n0.500000 0.128199 0.812254 Li\n0.000000 0.841792 0.420148 Li\n0.000000 0.880164 0.915012 Li\n0.000000 0.156665 0.086272 Li\n0.000000 0.134404 0.591825 Li\n0.500000 0.499419 0.007153 V\n0.500000 0.498033 0.496368 V\n0.000000 0.500737 0.251029 V\n0.000000 0.481507 0.740110 V\n0.500000 0.345206 0.666041 O\n0.500000 0.346878 0.169428 O\n0.500000 0.652084 0.331282 O\n0.000000 0.347746 0.414775 O\n0.000000 0.370107 0.919050 O\n0.000000 0.655429 0.083254 O\n0.000000 0.640102 0.581106 O\n0.000000 0.996188 0.751409 O\n0.500000 0.651724 0.828127 F\n0.500000 0.002961 0.010503 F\n0.500000 0.996842 0.491008 F\n0.000000 0.999579 0.250627 F\n",
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{
"id": "mp-543091",
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"structure_string": "Li32 Co6 O24\n1.0\n6.537811 0.000000 0.000000\n-0.135727 6.544774 0.000000\n-0.002902 -0.027924 14.028579\nLi Co O\n32 6 24\ndirect\n0.464384 0.029029 0.588167 Li\n0.045714 0.037215 0.259143 Li\n0.044128 0.038784 0.915058 Li\n0.728908 0.221868 0.228676 Li\n0.768749 0.229035 0.567284 Li\n0.778690 0.273032 0.061898 Li\n0.729296 0.225030 0.895908 Li\n0.748221 0.250138 0.395642 Li\n0.748122 0.250675 0.730989 Li\n0.462465 0.455332 0.246011 Li\n0.473572 0.475869 0.583416 Li\n0.463162 0.453387 0.910892 Li\n0.025085 0.476949 0.239060 Li\n0.030535 0.467377 0.581167 Li\n0.022229 0.473840 0.925176 Li\n0.966836 0.527342 0.751625 Li\n0.544721 0.535748 0.076716 Li\n0.538264 0.531738 0.745941 Li\n0.965648 0.534264 0.410111 Li\n0.536278 0.538073 0.416940 Li\n0.246654 0.742690 0.437744 Li\n0.226262 0.722505 0.104022 Li\n0.275872 0.772779 0.270983 Li\n0.227390 0.768680 0.601309 Li\n0.252299 0.744039 0.769887 Li\n0.275413 0.771853 0.937225 Li\n0.964454 0.956057 0.089210 Li\n0.971698 0.967699 0.433804 Li\n0.521554 0.979651 0.082252 Li\n0.523180 0.967950 0.409726 Li\n0.972838 0.974179 0.735744 Li\n0.524463 0.979040 0.763053 Li\n0.245468 0.254079 0.082761 Co\n0.249444 0.251530 0.749425 Co\n0.247712 0.253114 0.417303 Co\n0.743407 0.757382 0.248564 Co\n0.756161 0.757643 0.584337 Co\n0.745749 0.755355 0.917403 Co\n0.762481 0.999064 0.322348 O\n0.730006 0.007942 0.658814 O\n0.766229 0.999047 0.988976 O\n0.999248 0.235988 0.155691 O\n0.986994 0.265709 0.475029 O\n0.987068 0.253035 0.821584 O\n0.511834 0.264356 0.138434 O\n0.510169 0.253797 0.482352 O\n0.511687 0.264569 0.811589 O\n0.754741 0.484763 0.651694 O\n0.742675 0.490789 0.311502 O\n0.738946 0.493015 0.974291 O\n0.261883 0.499980 0.012552 O\n0.246877 0.514826 0.680074 O\n0.253833 0.507531 0.343473 O\n0.006639 0.727971 0.509444 O\n0.008935 0.763327 0.194467 O\n0.009151 0.753258 0.853040 O\n0.487514 0.752594 0.511477 O\n0.501677 0.735637 0.177852 O\n0.499619 0.734985 0.847938 O\n0.234896 0.988011 0.027944 O\n0.241055 0.989993 0.359822 O\n0.258661 0.983005 0.691707 O\n",
"nsites": 62,
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"elements": [
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],
"chemical_system": "Co-Li-O",
"density": 2.654864941688811,
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"volume": 600.2617887074534,
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"formula_full": "Li32 Co6 O24",
"formula_reduced": "Li16(CoO4)3",
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"energy": -341.16319768999995,
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{
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{
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{
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}