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{
"id": "jvasp-43150",
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"structure_string": "Li4 Cr4 Fe2 O12\n1.0\n4.963798 0.034409 0.000000\n-2.464739 4.308774 -0.000000\n-0.000000 0.000000 9.954226\nLi Cr Fe O\n4 4 2 12\ndirect\n0.148486 0.648486 0.750000 Li\n0.351514 0.851513 0.250000 Li\n0.648486 0.148486 0.750000 Li\n0.851514 0.351514 0.250000 Li\n0.161365 0.838633 0.500000 Cr\n0.338634 0.661365 0.000000 Cr\n0.661366 0.338634 0.000000 Cr\n0.838634 0.161366 0.500000 Cr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.506294 0.168491 0.394146 O\n0.823215 0.823215 0.397888 O\n0.331509 0.993706 0.894147 O\n0.676784 0.676784 0.897888 O\n0.323216 0.323215 0.102112 O\n0.006293 0.668490 0.105854 O\n0.493706 0.831509 0.605854 O\n0.168490 0.506293 0.394146 O\n0.993707 0.331509 0.894147 O\n0.831509 0.493706 0.605854 O\n0.176784 0.176784 0.602112 O\n0.668491 0.006294 0.105854 O\n",
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{
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"structure_string": "Au4 Se4 O14\n1.0\n4.000428 0.000000 0.000000\n0.000000 7.022152 0.000000\n0.000000 0.000000 11.579313\nAu Se O\n4 4 14\ndirect\n0.499864 0.193123 0.064695 Au\n0.499864 0.306876 0.564695 Au\n0.499864 0.693123 0.435304 Au\n0.499864 0.806876 0.935304 Au\n0.232127 0.106866 0.326707 Se\n0.232127 0.893134 0.673292 Se\n0.232127 0.393134 0.826707 Se\n0.232127 0.606865 0.173292 Se\n0.488393 0.965062 0.789411 O\n0.488393 0.034938 0.210588 O\n0.569617 0.839386 0.582679 O\n0.810479 0.500000 0.500000 O\n0.569617 0.339386 0.917320 O\n0.488393 0.465062 0.710588 O\n0.488393 0.534937 0.289411 O\n0.139960 0.377049 0.126466 O\n0.139960 0.622951 0.873533 O\n0.139960 0.122951 0.626466 O\n0.139960 0.877049 0.373534 O\n0.810479 0.000000 0.000000 O\n0.569617 0.660614 0.082680 O\n0.569617 0.160614 0.417320 O\n",
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{
"id": "jvasp-43152",
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"updated_at": "2022-09-04T14:36:44.153747Z",
"structure_string": "Li4 Mn4 Co2 O12\n1.0\n4.907749 0.024417 0.000000\n-2.445209 4.255297 -0.000000\n-0.000000 0.000000 9.953150\nLi Mn Co O\n4 4 2 12\ndirect\n0.159068 0.659068 0.750000 Li\n0.340933 0.840934 0.250000 Li\n0.659068 0.159068 0.750000 Li\n0.840933 0.340933 0.250000 Li\n0.163438 0.836563 0.500000 Mn\n0.336563 0.663438 0.000000 Mn\n0.663438 0.336563 0.000000 Mn\n0.836563 0.163438 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.500000 0.500001 0.500000 Co\n0.503027 0.162319 0.394287 O\n0.832421 0.832421 0.399562 O\n0.337682 0.996974 0.894287 O\n0.667581 0.667581 0.899562 O\n0.332420 0.332420 0.100438 O\n0.003027 0.662319 0.105713 O\n0.496974 0.837683 0.605713 O\n0.162319 0.503027 0.394287 O\n0.996974 0.337683 0.894287 O\n0.837682 0.496974 0.605713 O\n0.167580 0.167580 0.600438 O\n0.662319 0.003027 0.105713 O\n",
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{
"id": "jvasp-101914",
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"structure_string": "Zn1 H10 C7 O4\n1.0\n4.457697 -0.016288 -0.430454\n-2.184252 4.351939 -0.360312\n-0.026727 0.590933 9.607275\nZn H C O\n1 10 7 4\ndirect\n0.902239 0.355219 0.820640 Zn\n0.968588 0.196297 0.478286 H\n0.386911 0.627440 0.191512 H\n0.089846 0.671172 0.285015 H\n0.471445 0.224628 0.341933 H\n0.761035 0.200373 0.236044 H\n0.122170 0.093326 0.109213 H\n0.891153 0.697886 0.051239 H\n0.431854 0.999980 0.586388 H\n0.310456 0.625517 0.507633 H\n0.844635 0.830438 0.395307 H\n0.732778 0.780317 0.664311 C\n0.525231 0.842626 0.547280 C\n0.748539 0.988873 0.431399 C\n0.573545 0.070050 0.305746 C\n0.292733 0.792997 0.220662 C\n0.142589 0.880550 0.086959 C\n0.366913 0.928739 0.973041 C\n0.602345 0.197977 0.968080 O\n0.948454 0.999194 0.748007 O\n0.699339 0.507161 0.668097 O\n0.331575 0.701883 0.893398 O\n",
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{
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"updated_at": "2022-09-04T14:36:44.440684Z",
"structure_string": "Zn2 B4 H16\n1.0\n4.265517 0.000000 0.000000\n0.000000 5.184536 0.000000\n0.000000 0.000000 8.172818\nZn B H\n2 4 16\ndirect\n0.000000 0.287479 0.009592 Zn\n0.000000 0.712522 0.509592 Zn\n0.500000 0.930359 0.472718 B\n0.000000 0.542123 0.246103 B\n0.000000 0.457878 0.746103 B\n0.500000 0.069641 0.972718 B\n0.720946 0.971820 0.570515 H\n0.000000 0.584931 0.875742 H\n0.500000 0.709404 0.420415 H\n0.500000 0.914615 0.863252 H\n0.247082 0.513238 0.677937 H\n0.500000 0.085385 0.363252 H\n0.000000 0.777058 0.256324 H\n0.000000 0.415070 0.375742 H\n0.247082 0.486763 0.177937 H\n0.279055 0.971820 0.570515 H\n0.000000 0.222942 0.756324 H\n0.752919 0.486763 0.177937 H\n0.720946 0.028181 0.070515 H\n0.500000 0.290597 0.920416 H\n0.279055 0.028181 0.070515 H\n0.752919 0.513238 0.677937 H\n",
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{
"id": "jvasp-52907",
"created_at": "2022-09-04T14:36:54.565408Z",
"updated_at": "2022-09-04T14:36:54.565429Z",
"structure_string": "Mg2 H12 N4 Cl4\n1.0\n-4.060868 4.048053 3.746728\n4.060868 -4.048053 3.746728\n4.060868 4.048053 -3.746728\nMg H N Cl\n2 12 4 4\ndirect\n0.750000 0.745123 0.995122 Mg\n0.250000 0.254878 0.004878 Mg\n0.670116 0.437927 0.390543 H\n0.952617 0.562074 0.232189 H\n0.170117 0.779573 0.232190 H\n0.329884 0.562074 0.609457 H\n0.047383 0.437927 0.767811 H\n0.452617 0.220428 0.390543 H\n0.547383 0.779573 0.609457 H\n0.073243 0.847118 0.420360 H\n0.573242 0.152883 0.226124 H\n0.926757 0.152883 0.579640 H\n0.426758 0.847118 0.773875 H\n0.829883 0.220428 0.767810 H\n0.483880 0.734005 0.717884 N\n0.983880 0.265997 0.749875 N\n0.516119 0.265997 0.282116 N\n0.016120 0.734005 0.250125 N\n0.991615 0.207698 0.216082 Cl\n0.491615 0.275533 0.783917 Cl\n0.508385 0.724467 0.216083 Cl\n0.008385 0.792302 0.783917 Cl\n",
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{
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"created_at": "2022-09-04T14:36:47.676766Z",
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"structure_string": "Sr4 Ta4 O14\n1.0\n3.949688 0.000000 -0.573177\n0.000000 5.730370 0.000000\n-0.014172 0.000000 13.797308\nSr Ta O\n4 4 14\ndirect\n0.288142 0.731741 0.576282 Sr\n0.711859 0.231741 0.423718 Sr\n0.446601 0.269238 0.893200 Sr\n0.553400 0.769238 0.106800 Sr\n0.839778 0.250921 0.679555 Ta\n0.944616 0.763870 0.889228 Ta\n0.055385 0.263870 0.110772 Ta\n0.160223 0.750921 0.320445 Ta\n0.797297 0.995725 0.594593 O\n0.202704 0.495725 0.405407 O\n0.905276 0.047075 0.810550 O\n0.789035 0.473867 0.578067 O\n0.995185 0.498971 0.990368 O\n0.547238 0.270767 0.094474 O\n0.452763 0.770767 0.905526 O\n0.649849 0.765019 0.299695 O\n0.350152 0.265019 0.700305 O\n0.105047 0.032605 0.210093 O\n0.894954 0.532605 0.789907 O\n0.210966 0.973867 0.421933 O\n0.004816 0.998971 0.009632 O\n0.094725 0.547075 0.189450 O\n",
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{
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"created_at": "2022-09-04T14:36:55.141387Z",
"updated_at": "2022-09-04T14:36:55.141406Z",
"structure_string": "Hf1 H10 C7 O4\n1.0\n4.506718 0.087208 -0.395826\n1.638008 4.649790 0.093969\n-1.000897 0.186846 9.135966\nHf H C O\n1 10 7 4\ndirect\n0.675907 0.163472 0.806399 Hf\n-0.282217 0.914736 0.339345 H\n0.170295 0.773776 0.528895 H\n0.243150 0.403063 0.502365 H\n0.614209 0.565093 0.164756 H\n0.552293 0.695401 0.420783 H\n0.088409 0.684966 0.149428 H\n0.321669 0.432635 0.297960 H\n0.337011 0.785027 0.856961 H\n0.517030 0.172703 0.114583 H\n0.848851 0.269041 0.298131 H\n-0.022315 0.566276 0.667919 C\n0.055992 0.609275 0.517079 C\n0.122067 0.121582 -0.015295 C\n0.769257 0.691882 0.383342 C\n0.824332 0.487719 0.256932 C\n0.124441 0.469371 0.200993 C\n0.253246 0.243278 0.097960 C\n0.881973 0.328390 0.674946 O\n0.271805 0.513027 0.779147 O\n0.741211 0.812942 0.701438 O\n0.383073 0.950619 0.910412 O\n",
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{
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"created_at": "2022-09-04T14:36:43.987342Z",
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"structure_string": "Na8 Mn4 O10\n1.0\n5.451119 0.027726 -0.805337\n-2.662488 4.756745 -0.805337\n-0.013393 -0.022978 10.234015\nNa Mn O\n8 4 10\ndirect\n0.537552 0.787451 0.071191 Na\n0.716259 0.966362 0.428808 Na\n0.787451 0.537553 0.571191 Na\n0.283742 0.033640 0.571191 Na\n0.462449 0.212550 0.928808 Na\n0.033640 0.283742 0.071191 Na\n0.212551 0.462449 0.428808 Na\n0.966361 0.716260 0.928808 Na\n0.652394 0.347608 0.250000 Mn\n0.902394 0.097608 0.750000 Mn\n0.347607 0.652394 0.750000 Mn\n0.097607 0.902394 0.250000 Mn\n0.940570 0.690571 0.381140 O\n0.875001 0.125001 0.250000 O\n0.309431 0.059431 0.118860 O\n0.059431 0.309431 0.618860 O\n0.191564 0.441564 0.883126 O\n0.558438 0.808438 0.616873 O\n0.808437 0.558438 0.116873 O\n0.441564 0.191564 0.383126 O\n0.690570 0.940571 0.881139 O\n0.125000 0.875001 0.749999 O\n",
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{
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"structure_string": "H14 C6 N2\n1.0\n4.619314 0.000677 -0.526384\n-0.001091 4.952853 -0.001313\n0.014019 0.000195 6.815354\nH C N\n14 6 2\ndirect\n0.934244 0.346482 0.290573 H\n0.471226 0.846535 0.805015 H\n0.761650 0.346593 0.948963 H\n0.672622 0.605580 0.536004 H\n0.003915 0.602107 0.691609 H\n0.003896 0.090936 0.691586 H\n0.434243 0.346540 0.790572 H\n0.672580 0.087336 0.536002 H\n0.261651 0.346526 0.448963 H\n0.172643 0.605517 0.036005 H\n0.172562 0.087272 0.036002 H\n0.503923 0.602044 0.191621 H\n0.503888 0.090873 0.191575 H\n0.971227 0.846468 0.305016 H\n0.266667 0.090702 0.192987 C\n0.266695 0.602202 0.193001 C\n0.172176 0.346481 0.292715 C\n0.766672 0.090765 0.692990 C\n0.766687 0.602265 0.692998 C\n0.672175 0.346544 0.792715 C\n0.690227 0.846546 0.797265 N\n0.190227 0.846484 0.297264 N\n",
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{
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"created_at": "2022-09-04T14:36:42.282143Z",
"updated_at": "2022-09-04T14:36:42.282170Z",
"structure_string": "Na12 Mg2 O8\n1.0\n3.800395 -6.582476 -0.000000\n3.800395 6.582476 0.000000\n0.000000 0.000000 5.872160\nNa Mg O\n12 2 8\ndirect\n0.140145 0.859854 0.612315 Na\n0.859854 0.140145 0.112315 Na\n0.280290 0.140145 0.112315 Na\n0.925337 0.462668 0.788575 Na\n0.537331 0.462668 0.788575 Na\n0.140145 0.280290 0.612315 Na\n0.537331 0.074661 0.788575 Na\n0.462668 0.537331 0.288575 Na\n0.074661 0.537331 0.288575 Na\n0.719708 0.859854 0.612315 Na\n0.462668 0.925337 0.288575 Na\n0.859854 0.719708 0.112315 Na\n0.333332 0.666666 0.891239 Mg\n0.666666 0.333332 0.391239 Mg\n0.380996 0.190498 0.502659 O\n0.190498 0.809501 0.002659 O\n0.333332 0.666666 0.557366 O\n0.619002 0.809501 0.002659 O\n0.190498 0.380996 0.002659 O\n0.809501 0.619002 0.502659 O\n0.666666 0.333332 0.057366 O\n0.809501 0.190498 0.502659 O\n",
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{
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"created_at": "2022-09-04T14:36:42.272869Z",
"updated_at": "2022-09-04T14:36:42.272902Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.087389 0.105366 0.267174\n1.717864 4.080267 0.230123\n0.312191 -0.297183 11.300476\nZn H C O\n1 10 7 4\ndirect\n0.954397 0.035467 0.197310 Zn\n0.248531 0.801334 0.583089 H\n0.188051 0.782163 0.812992 H\n0.882310 0.598125 0.811206 H\n0.349884 0.123143 0.689771 H\n0.657198 0.304009 0.693826 H\n0.625455 0.265345 0.911711 H\n0.316418 0.088179 0.914183 H\n0.741343 0.277437 0.479377 H\n0.404585 0.146977 0.456513 H\n0.943863 0.618682 0.575316 H\n0.379757 0.563019 0.354094 C\n0.452363 0.370548 0.469223 C\n0.230849 0.560579 0.579991 C\n0.367551 0.364337 0.692865 C\n0.171364 0.541524 0.808853 C\n0.334127 0.328607 0.915614 C\n0.187331 0.471550 0.038670 C\n0.019145 0.786148 0.049540 O\n0.606826 0.477828 0.264053 O\n0.081196 0.819488 0.351970 O\n0.256180 0.268489 0.125207 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.9934018945694403,
"density_atomic": 0.11813337202476819,
"volume": 186.23018731224752,
"volume_molar": 5.097747280706912,
"formula_full": "Zn1 H10 C7 O4",
"formula_reduced": "ZnH10C7O4",
"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.3672424727272725,
"spacegroup": 1
}
]
}