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{
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{
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{
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"structure_string": "Bi10 I2 O14\n1.0\n4.219992 -0.000000 0.000000\n-2.109996 8.979039 -2.522424\n0.000000 0.465937 13.120228\nBi I O\n10 2 14\ndirect\n0.206214 0.412428 0.368619 Bi\n0.724372 0.448745 0.870817 Bi\n0.121707 0.243416 0.597406 Bi\n0.878291 0.756585 0.402595 Bi\n0.466928 0.933859 0.633369 Bi\n0.275627 0.551255 0.129183 Bi\n0.386025 0.772051 0.876917 Bi\n0.613974 0.227949 0.123084 Bi\n0.793785 0.587572 0.631382 Bi\n0.533070 0.066141 0.366631 Bi\n0.059257 0.118514 0.869515 I\n0.940742 0.881487 0.130486 I\n0.925548 0.851099 0.584518 O\n0.308060 0.616121 0.296596 O\n0.691939 0.383879 0.703404 O\n0.226905 0.453811 0.559237 O\n0.773094 0.546189 0.440764 O\n0.074450 0.148901 0.415482 O\n0.838702 0.677406 0.838479 O\n0.725505 0.451011 0.094333 O\n0.632789 0.265578 0.295373 O\n0.367210 0.734422 0.704628 O\n0.161297 0.322594 0.161521 O\n0.580167 0.160336 0.533906 O\n0.274494 0.548990 0.905667 O\n0.419831 0.839665 0.466094 O\n",
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{
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"structure_string": "Ca4 Co6 O16\n1.0\n2.918594 -5.055152 -0.000000\n2.918594 5.055152 0.000000\n-0.000000 -0.000000 10.400083\nCa Co O\n4 6 16\ndirect\n0.666666 0.333332 0.977394 Ca\n0.333332 0.666666 0.477394 Ca\n0.666666 0.333332 0.562082 Ca\n0.333332 0.666666 0.062082 Ca\n0.164475 0.328951 0.753849 Co\n0.835524 0.164475 0.253849 Co\n0.328951 0.164475 0.253849 Co\n0.835523 0.671048 0.253849 Co\n0.671048 0.835523 0.753849 Co\n0.164475 0.835524 0.753849 Co\n0.478508 0.521490 0.656275 O\n0.957016 0.478508 0.156275 O\n0.333332 0.666666 0.847155 O\n0.000000 0.000000 0.159166 O\n0.000000 0.000000 0.659166 O\n0.521490 0.478508 0.156275 O\n0.042983 0.521490 0.656275 O\n0.151920 0.848078 0.343443 O\n0.151921 0.303841 0.343443 O\n0.303841 0.151921 0.843442 O\n0.848078 0.151920 0.843442 O\n0.478508 0.957016 0.656275 O\n0.696157 0.848078 0.343443 O\n0.848078 0.696157 0.843442 O\n0.521490 0.042983 0.156275 O\n0.666666 0.333332 0.347155 O\n",
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{
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"structure_string": "Mg4 Nb4 Fe2 O16\n1.0\n-5.172585 -0.000024 0.000114\n-0.000188 -5.990417 -0.000909\n0.157467 2.993312 9.520347\nMg Nb Fe O\n4 4 2 16\ndirect\n0.754541 0.588227 0.459041 Mg\n0.748534 0.129944 0.542429 Mg\n0.248544 0.411444 0.542454 Mg\n0.254550 0.869726 0.459061 Mg\n0.749409 0.716730 0.770697 Nb\n0.753671 0.946758 0.230785 Nb\n0.253656 0.282929 0.230795 Nb\n0.249390 0.052899 0.770700 Nb\n0.251531 0.642238 0.000749 Fe\n0.751525 0.357409 0.000739 Fe\n0.888998 0.452819 0.619135 O\n0.614083 0.834426 0.382352 O\n0.114075 0.546853 0.382354 O\n0.388996 0.165241 0.619138 O\n0.045184 0.084278 0.375644 O\n0.457889 0.709389 0.625834 O\n0.086166 0.319393 0.883939 O\n0.911201 0.183863 0.138519 O\n0.916882 0.680264 0.117542 O\n0.586176 0.563474 0.883940 O\n0.591852 0.046077 0.862968 O\n0.957889 0.915384 0.625840 O\n0.411209 0.953569 0.138524 O\n0.091858 0.815794 0.862970 O\n0.416874 0.436161 0.117540 O\n0.545186 0.290276 0.375655 O\n",
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"created_at": "2022-09-04T14:37:01.860231Z",
"updated_at": "2022-09-04T14:37:01.860251Z",
"structure_string": "Ca2 B4 H8 O12\n1.0\n5.016136 -0.014237 4.745453\n-0.114326 4.453577 0.000000\n-5.016136 0.014237 4.745453\nCa B H O\n2 4 8 12\ndirect\n0.788775 0.750001 0.788776 Ca\n0.211224 0.250000 0.211224 Ca\n0.138469 0.310163 0.722824 B\n0.722824 0.189837 0.138470 B\n0.861530 0.689838 0.277176 B\n0.277175 0.810163 0.861530 B\n0.919807 0.227422 0.511849 H\n0.080192 0.772579 0.488151 H\n0.488150 0.727422 0.080193 H\n0.511848 0.272579 0.919807 H\n0.364449 0.131651 0.592432 H\n0.407567 0.631651 0.635551 H\n0.635550 0.868350 0.407568 H\n0.592432 0.368349 0.364449 H\n0.058738 0.797097 0.346999 O\n0.116694 0.620626 0.784884 O\n0.784884 0.879375 0.116695 O\n0.883305 0.379375 0.215115 O\n0.215115 0.120626 0.883305 O\n0.277824 0.304349 0.560195 O\n0.560195 0.195652 0.277824 O\n0.722175 0.695652 0.439805 O\n0.439804 0.804349 0.722176 O\n0.941261 0.202905 0.653001 O\n0.653001 0.297096 0.941262 O\n0.346998 0.702904 0.058738 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O",
"density": 2.5334389423090857,
"density_atomic": 0.12263630340900561,
"volume": 212.0089995968578,
"volume_molar": 4.910569376765618,
"formula_full": "Ca2 B4 H8 O12",
"formula_reduced": "CaB2(H2O3)2",
"formula_anonymous": "AB2C4D6",
"energy_above_hull": 2.9871435835897437,
"spacegroup": 15
},
{
"id": "jvasp-59619",
"created_at": "2022-09-04T14:37:16.487281Z",
"updated_at": "2022-09-04T14:37:16.487302Z",
"structure_string": "Al16 Cr10\n1.0\n7.438494 -0.076203 -2.627088\n-3.691689 6.458206 -2.627088\n-0.044739 -0.076203 7.888649\nAl Cr\n16 10\ndirect\n0.699112 0.699113 0.699112 Al\n0.283056 0.041467 0.667118 Al\n0.041466 0.667118 0.283056 Al\n0.667117 0.283056 0.041466 Al\n0.041466 0.283056 0.667118 Al\n0.283056 0.667118 0.041466 Al\n0.381776 0.733712 0.733711 Al\n0.733711 0.733712 0.381776 Al\n0.667117 0.041467 0.283056 Al\n0.555429 0.336428 0.336427 Al\n0.336427 0.336428 0.555429 Al\n0.336427 0.555429 0.336427 Al\n-0.000077 0.643129 0.643128 Al\n0.643128 0.643129 -0.000077 Al\n0.643128 -0.000076 0.643128 Al\n0.733710 0.381777 0.733711 Al\n0.363631 0.017447 0.363631 Cr\n0.330526 0.986086 0.986085 Cr\n0.986085 0.986086 0.330526 Cr\n0.986085 0.330527 0.986085 Cr\n0.019220 0.800420 0.019220 Cr\n0.019220 0.019220 0.800420 Cr\n0.149680 0.149681 0.149680 Cr\n0.363631 0.363631 0.017447 Cr\n0.800420 0.019220 0.019219 Cr\n0.017447 0.363631 0.363631 Cr\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Al",
"Cr"
],
"chemical_system": "Al-Cr",
"density": 4.228168568503106,
"density_atomic": 0.06956522030166612,
"volume": 373.7499843636273,
"volume_molar": 8.656826980329086,
"formula_full": "Al16 Cr10",
"formula_reduced": "Al8Cr5",
"formula_anonymous": "A5B8",
"energy_above_hull": 3.536288415384616,
"spacegroup": 160
}
]
}