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{
"id": "jvasp-112088",
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"structure_string": "Zn1 H10 C7 O4\n1.0\n4.376179 -0.283869 -0.242252\n-1.898842 4.311990 -0.444440\n-0.123655 -0.561932 9.880578\nZn H C O\n1 10 7 4\ndirect\n0.216083 0.448313 0.815803 Zn\n-0.174500 0.473614 0.386521 H\n0.424042 0.916453 0.202004 H\n0.987992 0.619149 0.166561 H\n0.078292 0.186086 0.369989 H\n0.341797 0.024575 0.427323 H\n0.708364 0.298393 0.959357 H\n0.259717 0.328844 0.128256 H\n0.721679 0.007917 0.561108 H\n0.471617 0.585717 0.557534 H\n0.565309 0.635825 0.325685 H\n-0.014632 0.784786 0.654783 C\n0.725191 0.776038 0.544827 C\n0.795910 0.694350 0.397709 C\n0.109505 0.966196 0.356415 C\n0.157572 0.878477 0.204568 C\n0.089659 0.069827 0.109246 C\n0.840913 0.949460 -0.000680 C\n0.620483 0.640415 0.950367 O\n0.958140 0.507513 0.667495 O\n0.219748 0.042337 0.729244 O\n0.814099 0.165643 0.918127 O\n",
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{
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"structure_string": "Zr1 H10 C7 O4\n1.0\n3.931967 -0.104727 -0.174215\n-1.356759 4.311723 -0.671318\n0.133733 -0.164112 10.703408\nZr H C O\n1 10 7 4\ndirect\n0.883135 0.185390 0.248762 Zr\n0.197181 0.744071 0.652673 H\n0.527484 0.045580 0.516640 H\n0.276873 0.306928 0.536408 H\n0.746486 0.941669 0.778367 H\n0.793201 0.709523 0.569299 H\n0.374288 0.137063 0.870016 H\n0.477435 0.446934 0.783556 H\n0.876830 0.342502 0.961397 H\n0.084538 0.692011 0.901209 H\n0.826928 0.245698 0.690012 H\n0.082789 0.921945 0.379716 C\n0.252142 0.056584 0.515869 C\n0.388724 0.604048 0.052247 C\n0.045540 0.882717 0.616504 C\n0.952162 0.091952 0.728305 C\n0.260224 0.292242 0.827574 C\n0.130182 0.491882 0.934316 C\n0.348444 0.427611 0.135575 O\n0.331826 0.045408 0.290799 O\n0.981809 0.595960 0.354511 O\n0.648232 0.864355 0.064848 O\n",
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{
"id": "jvasp-59083",
"created_at": "2022-09-04T14:38:35.412225Z",
"updated_at": "2022-09-04T14:38:35.412240Z",
"structure_string": "Mg2 B18 N2\n1.0\n5.094292 -0.003314 5.353481\n2.137917 4.623974 5.353481\n-0.005188 -0.003314 7.389963\nMg B N\n2 18 2\ndirect\n0.304276 0.304277 0.304276 Mg\n0.695723 0.695724 0.695723 Mg\n0.823994 0.142205 0.142204 B\n0.142204 0.142205 0.823994 B\n0.675440 0.352157 0.675440 B\n0.352156 0.675441 0.675440 B\n0.675440 0.675441 0.352156 B\n0.324560 0.647844 0.324559 B\n0.647843 0.324560 0.324559 B\n0.857794 0.176007 0.857795 B\n0.130097 0.660808 0.660807 B\n0.660808 0.660808 0.130097 B\n0.339193 0.869903 0.339192 B\n0.869902 0.339193 0.339192 B\n0.339192 0.339193 0.869902 B\n0.142205 0.823994 0.142204 B\n0.857795 0.857796 0.176005 B\n0.176006 0.857796 0.857795 B\n0.660807 0.130098 0.660807 B\n0.324559 0.324560 0.647843 B\n0.800409 0.800410 0.800409 N\n0.199590 0.199591 0.199590 N\n",
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"elements": [
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{
"id": "jvasp-21648",
"created_at": "2022-09-04T14:38:34.733903Z",
"updated_at": "2022-09-04T14:38:34.733935Z",
"structure_string": "Pr2 Al14 Au6\n1.0\n7.173181 -0.006915 4.587131\n2.507982 6.720461 4.587131\n-0.009972 -0.006915 8.514470\nPr Al Au\n2 14 6\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500001 0.500000 Pr\n0.647667 0.431313 0.830822 Al\n0.169177 0.352333 0.568688 Al\n0.330822 0.931312 0.147668 Al\n0.931312 0.147669 0.330822 Al\n0.750000 0.750001 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.147668 0.330823 0.931312 Al\n0.352332 0.568688 0.169177 Al\n0.852332 0.669178 0.068687 Al\n0.068687 0.852333 0.669177 Al\n0.669177 0.068689 0.852332 Al\n0.830822 0.647669 0.431312 Al\n0.431312 0.830823 0.647668 Al\n0.568687 0.169178 0.352332 Al\n0.250000 0.570188 0.929812 Au\n0.070187 0.750000 0.429812 Au\n0.750000 0.429813 0.070187 Au\n0.429812 0.070188 0.750000 Au\n0.929812 0.250001 0.570187 Au\n0.570187 0.929813 0.250000 Au\n",
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{
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"created_at": "2022-09-04T14:38:44.313699Z",
"updated_at": "2022-09-04T14:38:44.313732Z",
"structure_string": "Li2 Ni2 P4 O14\n1.0\n6.089879 -0.031422 0.640508\n0.675460 5.547082 2.486225\n0.029803 -0.204406 6.788365\nLi Ni P O\n2 2 4 14\ndirect\n0.973613 0.289039 0.171970 Li\n0.026387 0.710960 0.828030 Li\n0.360419 0.909444 0.223309 Ni\n0.639581 0.090555 0.776692 Ni\n0.404506 0.349841 0.343752 P\n0.595494 0.650158 0.656249 P\n0.868677 0.781963 0.240566 P\n0.131323 0.218036 0.759434 P\n0.581390 0.390994 0.805763 O\n0.784875 0.631875 0.477909 O\n0.311984 0.226191 0.215859 O\n0.418610 0.609005 0.194237 O\n0.040950 0.389452 0.863389 O\n0.037497 0.937885 0.256975 O\n0.959050 0.610547 0.136611 O\n0.383278 0.779590 0.546244 O\n0.688015 0.773809 0.784142 O\n0.215125 0.368124 0.522092 O\n0.665016 0.959059 0.132266 O\n0.334984 0.040941 0.867734 O\n0.616722 0.220409 0.453756 O\n0.962503 0.062114 0.743026 O\n",
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{
"id": "jvasp-112793",
"created_at": "2022-09-04T14:38:43.768623Z",
"updated_at": "2022-09-04T14:38:43.768647Z",
"structure_string": "Ca6 Mn2 Co2 O12\n1.0\n6.319990 -0.016608 -0.231706\n-0.246115 6.348508 -0.236927\n-0.016924 -0.017507 6.323961\nCa Mn Co O\n6 2 2 12\ndirect\n0.884778 0.249954 0.615200 Ca\n0.612603 0.887735 0.246429 Ca\n0.253630 0.612276 0.887408 Ca\n0.115202 0.750021 0.384783 Ca\n0.387427 0.112259 0.753595 Ca\n0.746396 0.387711 0.112614 Ca\n0.499958 0.500024 0.500011 Mn\n0.000013 0.000028 0.999964 Mn\n0.756860 0.749880 0.743277 Co\n0.243228 0.249992 0.256796 Co\n0.911136 0.713023 0.042279 O\n0.209627 0.417892 0.544214 O\n0.418536 0.549480 0.213419 O\n0.542317 0.213056 0.411146 O\n0.581416 0.450490 0.786606 O\n0.955756 0.082142 0.290317 O\n0.790328 0.582197 0.455826 O\n0.088837 0.286979 0.957695 O\n0.286585 0.950521 0.081477 O\n0.044280 0.917951 0.709635 O\n0.457661 0.786949 0.588836 O\n0.713444 0.049455 0.918478 O\n",
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{
"id": "jvasp-112066",
"created_at": "2022-09-04T14:38:43.758089Z",
"updated_at": "2022-09-04T14:38:43.758109Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n3.989143 0.216549 0.407129\n1.312282 4.259507 0.465220\n-0.531755 0.394245 11.192493\nZn H C O\n1 10 7 4\ndirect\n0.298496 0.631766 0.815942 Zn\n0.564194 0.475964 0.434829 H\n0.593660 0.549135 0.202253 H\n0.062823 0.413892 0.203693 H\n0.080455 0.893739 0.320150 H\n0.612781 0.020058 0.318085 H\n0.608072 0.104154 0.085387 H\n0.081928 0.943875 0.092338 H\n0.622506 0.923531 0.541749 H\n0.083076 0.831953 0.552157 H\n0.031701 0.362623 0.435144 H\n0.755514 0.179772 0.663744 C\n0.828316 0.032367 0.546429 C\n0.813071 0.267926 0.433919 C\n0.836513 0.108711 0.319124 C\n0.834101 0.331668 0.204165 C\n0.848153 0.165547 0.090828 C\n0.871851 0.381432 0.978557 C\n0.167182 0.305814 0.921689 O\n0.913794 0.030099 0.759820 O\n0.513213 0.458499 0.663569 O\n0.605051 0.635099 0.947893 O\n",
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{
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"created_at": "2022-09-04T14:38:46.530665Z",
"updated_at": "2022-09-04T14:38:46.530702Z",
"structure_string": "Ho6 B14 Mo2\n1.0\n8.129703 0.008274 0.000000\n-7.392346 3.383098 0.000000\n0.000000 0.000000 9.429721\nHo B Mo\n6 14 2\ndirect\n0.255904 0.744096 0.250000 Ho\n0.744095 0.255903 0.750000 Ho\n0.606692 0.393306 0.060495 Ho\n0.393306 0.606693 0.939505 Ho\n0.393306 0.606693 0.560495 Ho\n0.606692 0.393306 0.439505 Ho\n0.955312 0.044686 0.750000 B\n0.044687 0.955314 0.250000 B\n0.865071 0.134926 0.352907 B\n0.134927 0.865073 0.647093 B\n0.134927 0.865073 0.852907 B\n0.865071 0.134926 0.147093 B\n0.772649 0.227349 0.466634 B\n0.772649 0.227349 0.033366 B\n0.227349 0.772650 0.966634 B\n0.980499 0.019499 0.408141 B\n0.019500 0.980500 0.591859 B\n0.019500 0.980500 0.908141 B\n0.980499 0.019499 0.091859 B\n0.227349 0.772650 0.533366 B\n0.446420 0.553579 0.250000 Mo\n0.553578 0.446420 0.750000 Mo\n",
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],
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{
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"created_at": "2022-09-04T14:38:35.134056Z",
"updated_at": "2022-09-04T14:38:35.134082Z",
"structure_string": "Lu4 Sn4 O14\n1.0\n6.331065 -0.000000 3.655242\n2.110355 5.968986 3.655242\n0.000000 0.000000 7.310485\nLu Sn O\n4 4 14\ndirect\n0.500001 0.500000 0.499999 Lu\n0.000000 0.500000 0.499999 Lu\n0.500000 0.000000 0.499999 Lu\n0.500001 0.500000 -0.000001 Lu\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.000000 0.500000 -0.000000 Sn\n0.093035 0.656965 0.093034 O\n0.656965 0.093035 0.656964 O\n0.656965 0.093035 0.093034 O\n0.625001 0.625000 0.624999 O\n0.906966 0.343035 0.343034 O\n0.343036 0.906966 0.343034 O\n0.343035 0.343035 0.906964 O\n0.906966 0.906966 0.343033 O\n0.906966 0.343035 0.906963 O\n0.093035 0.656965 0.656964 O\n0.343036 0.906966 0.906963 O\n0.375000 0.375000 0.374999 O\n0.656966 0.656965 0.093034 O\n0.093035 0.093035 0.656964 O\n",
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"elements": [
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{
"id": "jvasp-116663",
"created_at": "2022-09-04T14:38:43.683175Z",
"updated_at": "2022-09-04T14:38:43.683184Z",
"structure_string": "Pr2 Mn3 Sb3 O14\n1.0\n6.334739 -0.026860 3.502028\n1.980434 6.017269 3.502028\n-0.016102 -0.011600 7.331903\nPr Mn Sb O\n2 3 3 14\ndirect\n0.500000 -0.000000 0.000000 Pr\n-0.000000 0.500000 0.000000 Pr\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.434873 0.818775 0.416866 O\n0.829485 0.414446 0.825117 O\n0.414446 0.829485 0.825117 O\n0.818775 0.434873 0.416866 O\n0.825509 0.825509 0.447443 O\n0.412079 0.412079 0.848401 O\n0.181225 0.565127 0.583134 O\n0.170515 0.585554 0.174883 O\n0.585554 0.170515 0.174883 O\n0.897471 0.897472 0.855593 O\n0.174491 0.174491 0.552557 O\n0.587921 0.587921 0.151599 O\n0.565127 0.181225 0.583134 O\n0.102528 0.102528 0.144407 O\n",
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"volume": 280.3839520889393,
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{
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"created_at": "2022-09-04T14:38:43.876792Z",
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"structure_string": "Zn1 H10 C7 O4\n1.0\n4.954188 -0.124089 0.537000\n2.929027 3.883846 0.446864\n-0.104097 0.063020 9.455831\nZn H C O\n1 10 7 4\ndirect\n0.693751 0.165909 0.820085 Zn\n0.406943 0.342275 0.447643 H\n0.047044 0.595578 0.224385 H\n0.396708 0.258802 0.132338 H\n0.351783 0.844214 0.298557 H\n0.019910 0.188682 0.393771 H\n0.733477 0.346539 0.167934 H\n0.075533 0.064761 0.057689 H\n0.593291 0.631056 0.533545 H\n0.804723 0.785157 0.597248 H\n0.732745 -0.016332 0.356888 H\n0.293201 0.049771 0.668790 C\n0.570703 0.860259 0.556742 C\n0.497645 0.085683 0.419505 C\n0.249771 0.102880 0.328926 C\n0.167770 0.333419 0.194824 C\n0.944021 0.315982 0.102396 C\n0.792413 0.578988 0.981607 C\n0.612722 0.570764 0.896592 O\n0.292595 0.247238 0.749238 O\n0.054731 0.019400 0.671455 O\n0.837392 0.811535 0.973570 O\n",
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{
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"created_at": "2022-09-04T14:38:43.786054Z",
"updated_at": "2022-09-04T14:38:43.786075Z",
"structure_string": "Tb4 La2 Ru2 O14\n1.0\n6.475670 -0.003843 0.000000\n-2.244694 6.074180 0.000000\n-0.000000 -0.000000 7.517636\nTb La Ru O\n4 2 2 14\ndirect\n0.521014 0.075312 0.250000 Tb\n0.924688 0.478986 0.750000 Tb\n0.478987 0.924688 0.750000 Tb\n0.075313 0.521014 0.250000 Tb\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 -0.000000 Ru\n0.884685 0.163837 0.250000 O\n0.836164 0.115316 0.750000 O\n0.115316 0.836164 0.750000 O\n0.163837 0.884685 0.250000 O\n0.184869 0.444184 0.961109 O\n0.555816 0.815131 0.038892 O\n0.444185 0.184869 0.961109 O\n0.555816 0.815131 0.461109 O\n0.815132 0.555816 0.038892 O\n0.410617 0.410617 0.250000 O\n0.815132 0.555816 0.461109 O\n0.444185 0.184869 0.538892 O\n0.184869 0.444184 0.538892 O\n0.589384 0.589384 0.750000 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Tb",
"La",
"Ru",
"O"
],
"chemical_system": "La-O-Ru-Tb",
"density": 7.5245420942425865,
"density_atomic": 0.074415649322322,
"volume": 295.6367403946148,
"volume_molar": 8.092573020381582,
"formula_full": "Tb4 La2 Ru2 O14",
"formula_reduced": "LaTb2RuO7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.5990969818181817,
"spacegroup": 63
}
]
}