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{
"id": "jvasp-117307",
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"structure_string": "Tc1 Cl6 O6\n1.0\n5.234097 -0.500147 2.758365\n-0.188394 6.035822 1.207440\n-0.309646 0.214372 8.446478\nTc Cl O\n1 6 6\ndirect\n0.001983 0.953655 0.003931 Tc\n0.320357 0.943880 0.728613 Cl\n0.681194 0.953710 0.281598 Cl\n0.936843 0.304704 0.880127 Cl\n0.714507 0.788872 0.935440 Cl\n0.291102 0.116199 0.072006 Cl\n0.073836 0.604510 0.127997 Cl\n0.267806 0.345247 0.427105 O\n0.485522 0.417555 0.312170 O\n0.543738 0.500680 0.645120 O\n0.697944 0.366697 0.603697 O\n-0.037083 0.920757 0.510134 O\n0.086254 0.761529 0.491064 O\n",
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{
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"created_at": "2022-09-04T14:38:26.297185Z",
"updated_at": "2022-09-04T14:38:26.297210Z",
"structure_string": "Hf10 Cu2 Sb6\n1.0\n8.564108 -0.000000 0.000000\n-4.282054 7.416736 0.000000\n-0.000000 0.000000 5.754007\nHf Cu Sb\n10 2 6\ndirect\n0.666667 0.333334 -0.000000 Hf\n0.000001 0.736002 0.250000 Hf\n0.263998 0.263998 0.250000 Hf\n0.000000 0.263998 0.750000 Hf\n0.263998 0.000000 0.750000 Hf\n0.736002 0.000000 0.250000 Hf\n0.666667 0.333334 0.500000 Hf\n0.333334 0.666667 0.500000 Hf\n0.333334 0.666667 -0.000000 Hf\n0.736003 0.736002 0.750000 Hf\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.385319 0.000000 0.250000 Sb\n0.385319 0.385319 0.750000 Sb\n0.614681 0.000000 0.750000 Sb\n0.000000 0.614682 0.750000 Sb\n0.614682 0.614682 0.250000 Sb\n0.000000 0.385319 0.250000 Sb\n",
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{
"id": "jvasp-11731",
"created_at": "2022-09-04T14:38:09.562611Z",
"updated_at": "2022-09-04T14:38:09.562631Z",
"structure_string": "Mn1 Pt3 O6\n1.0\n3.235491 0.000000 0.000000\n0.000000 5.838773 -2.024390\n0.000000 -0.002548 6.179759\nMn Pt O\n1 3 6\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Pt\n0.499999 0.500000 -0.000000 Pt\n0.499999 0.000001 0.500000 Pt\n0.000000 0.915522 0.660691 O\n0.000000 0.084478 0.339309 O\n0.000000 0.660691 0.915523 O\n0.000000 0.339310 0.084478 O\n0.499999 0.351665 0.648337 O\n0.499999 0.648336 0.351664 O\n",
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{
"id": "jvasp-117310",
"created_at": "2022-09-04T14:38:26.196961Z",
"updated_at": "2022-09-04T14:38:26.196982Z",
"structure_string": "Zr10 Sb6 Se2\n1.0\n8.579612 0.000000 0.000000\n-4.289805 7.430162 0.000000\n0.000000 0.000000 6.137639\nZr Sb Se\n10 6 2\ndirect\n0.736943 0.736942 0.250000 Zr\n0.666667 0.333333 -0.000000 Zr\n0.333334 0.666666 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.000000 0.736942 0.750000 Zr\n0.333334 0.666666 -0.000000 Zr\n0.263058 0.263058 0.750000 Zr\n0.000000 0.263058 0.250000 Zr\n0.263058 -0.000000 0.250000 Zr\n0.736942 -0.000000 0.750000 Zr\n0.394024 0.394023 0.250000 Sb\n0.605976 -0.000000 0.250000 Sb\n0.000000 0.605976 0.250000 Sb\n0.605977 0.605976 0.750000 Sb\n0.394023 -0.000000 0.750000 Sb\n0.000000 0.394023 0.750000 Sb\n0.000000 0.000000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n",
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{
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"created_at": "2022-09-04T14:38:26.431324Z",
"updated_at": "2022-09-04T14:38:26.431359Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n2.837012 0.001232 0.006664\n1.420461 9.346562 0.853019\n0.011734 -0.020727 4.959867\nLi Mn Co O\n4 2 2 8\ndirect\n0.124998 0.749997 0.375000 Li\n0.624997 0.749998 0.875002 Li\n0.874185 0.252417 0.629633 Li\n0.375816 0.247587 0.120366 Li\n0.499917 0.000320 0.499781 Mn\n0.750081 0.499679 0.250219 Mn\n0.000096 -0.000239 -0.000045 Co\n0.249903 0.500238 0.750045 Co\n0.446414 0.110533 0.813711 O\n0.803585 0.389467 0.936287 O\n0.696363 0.610687 0.563254 O\n0.553634 0.889312 0.186748 O\n0.943681 0.112496 0.312059 O\n0.306317 0.387506 0.437940 O\n0.193684 0.612268 0.063104 O\n0.056315 0.887729 0.686897 O\n",
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{
"id": "jvasp-117312",
"created_at": "2022-09-04T14:38:26.163670Z",
"updated_at": "2022-09-04T14:38:26.163696Z",
"structure_string": "Li8 Mn6 O14\n1.0\n2.930268 -0.006180 0.283286\n0.380612 5.893744 0.691173\n0.002789 0.010439 14.320951\nLi Mn O\n8 6 14\ndirect\n0.909412 0.199426 0.629814 Li\n0.500000 0.500000 0.500000 Li\n0.090588 0.800574 0.370186 Li\n0.360297 0.927560 0.782317 Li\n0.791862 0.643623 0.927351 Li\n0.208138 0.356376 0.072649 Li\n0.639703 0.072439 0.217683 Li\n0.500001 0.000000 0.500000 Li\n0.792986 0.143552 0.927226 Mn\n0.207015 0.856448 0.072774 Mn\n0.382409 0.435274 0.782935 Mn\n0.049351 0.274253 0.365027 Mn\n0.950649 0.725746 0.634973 Mn\n0.617592 0.564726 0.217065 Mn\n0.335612 0.391489 0.920864 O\n0.911198 0.672378 0.778421 O\n0.526348 0.507564 0.353200 O\n-0.002991 0.254336 0.490850 O\n0.423116 0.937735 0.641606 O\n0.088802 0.327621 0.221579 O\n0.664389 0.608511 0.079136 O\n0.840886 0.185378 0.789643 O\n0.576884 0.062265 0.358394 O\n0.002991 0.745664 0.509150 O\n0.473653 0.492435 0.646800 O\n0.751830 0.106289 0.064891 O\n0.248171 0.893711 0.935109 O\n0.159114 0.814621 0.210357 O\n",
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{
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"created_at": "2022-09-04T14:38:26.481569Z",
"updated_at": "2022-09-04T14:38:26.481585Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.691479 -0.005244 -1.646688\n-1.951318 6.501052 -3.153540\n-0.052464 -0.076299 7.558280\nLi Mn Co O\n8 2 4 14\ndirect\n0.576235 0.219388 0.075929 Li\n0.001994 0.509342 0.503003 Li\n0.427825 0.777624 0.912968 Li\n0.852344 0.076255 0.359882 Li\n0.290565 0.359530 0.785197 Li\n0.710939 0.637419 0.222866 Li\n0.141047 0.919195 0.639714 Li\n0.569891 0.707446 0.569379 Li\n-0.006718 0.996660 0.991304 Mn\n0.291963 0.855120 0.291500 Mn\n0.713556 0.141446 0.713996 Co\n0.145987 0.430520 0.145519 Co\n0.429180 0.288048 0.429770 Co\n0.855197 0.573096 0.856210 Co\n0.143716 0.678526 0.375555 O\n0.119849 0.179957 0.898058 O\n0.543711 0.451176 0.317285 O\n0.001024 0.757946 0.768032 O\n0.404334 0.035070 0.182991 O\n0.829065 0.324375 0.616442 O\n0.267880 0.610184 0.046307 O\n0.691722 0.902411 0.461973 O\n0.024434 0.249097 0.244116 O\n0.448568 0.523374 0.676409 O\n0.877669 0.825018 0.100475 O\n0.305262 0.102697 0.529327 O\n0.742034 0.392088 0.955446 O\n0.600739 0.976992 0.830349 O\n",
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{
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"created_at": "2022-09-04T14:38:26.525036Z",
"updated_at": "2022-09-04T14:38:26.525073Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.728980 0.018558 -1.551593\n-0.406553 5.547622 -1.137425\n-0.094578 0.077562 7.480357\nLi Mn Co O\n7 2 3 12\ndirect\n0.506996 0.268264 0.005947 Li\n0.512666 0.424888 0.675888 Li\n0.502529 0.731421 0.001562 Li\n0.506219 0.913606 0.667372 Li\n0.488191 0.080972 0.329089 Li\n0.485619 0.580501 0.320560 Li\n-0.001914 0.501597 0.003059 Li\n0.001985 -0.002943 0.003595 Mn\n0.002703 0.173712 0.669343 Mn\n0.001426 0.667779 0.668980 Co\n0.997005 0.829657 0.329868 Co\n0.997421 0.334035 0.331032 Co\n0.227092 0.277870 0.165697 O\n0.778665 0.042522 0.171143 O\n0.773594 0.195155 0.829857 O\n0.769003 0.544094 0.183560 O\n0.771192 0.722287 0.834915 O\n0.782232 0.879051 0.506794 O\n0.780126 0.378169 0.509456 O\n0.232798 0.451333 0.815245 O\n0.210943 0.622857 0.489866 O\n0.223921 0.959707 0.828744 O\n0.220041 0.120746 0.493766 O\n0.229547 0.802713 0.164679 O\n",
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{
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"created_at": "2022-09-04T14:38:26.124061Z",
"updated_at": "2022-09-04T14:38:26.124081Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.843151 -0.000000 0.000000\n0.000000 4.981987 -0.018345\n-0.000000 -0.176919 13.988450\nLi Mn Co O\n7 2 3 12\ndirect\n-0.000000 0.668246 0.174895 Li\n0.500000 0.841932 0.325370 Li\n0.000000 0.001826 0.490493 Li\n0.500000 0.166045 0.664487 Li\n-0.000000 0.334030 0.836741 Li\n0.500000 0.494537 0.007201 Li\n0.500000 0.165262 0.172418 Li\n-0.000000 0.006874 0.004828 Mn\n-0.000000 0.666457 0.665480 Mn\n0.500000 0.500330 0.499951 Co\n0.500000 0.831897 0.832200 Co\n-0.000000 0.331011 0.330623 Co\n-0.000000 0.974443 0.751352 O\n0.000000 0.019323 0.257880 O\n0.500000 0.199440 0.415151 O\n-0.000000 0.357528 0.582205 O\n0.500000 0.519976 0.745262 O\n-0.000000 0.693833 0.908088 O\n0.500000 0.846137 0.072516 O\n-0.000000 0.310279 0.073112 O\n0.500000 0.484409 0.260722 O\n-0.000000 0.634730 0.424428 O\n0.500000 0.815059 0.587415 O\n0.500000 0.136401 0.917182 O\n",
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"id": "jvasp-117317",
"created_at": "2022-09-04T14:38:26.194921Z",
"updated_at": "2022-09-04T14:38:26.194950Z",
"structure_string": "Na3 Li3 Fe2 P2 C2 O14\n1.0\n4.974316 0.014603 0.256521\n0.080674 6.622617 0.168338\n0.011212 0.088031 8.704847\nNa Li Fe P C O\n3 3 2 2 2 14\ndirect\n0.739532 0.991626 0.743948 Na\n0.742977 0.492538 0.753983 Na\n0.261116 0.507491 0.245393 Na\n0.215210 0.754720 0.891899 Li\n0.263701 0.021621 0.272211 Li\n0.765232 0.224791 0.104984 Li\n0.228769 0.248750 0.640134 Fe\n0.789352 0.763145 0.352543 Fe\n0.728622 0.251976 0.405273 P\n0.290286 0.751033 0.587749 P\n0.275068 0.236226 0.956248 C\n0.699167 0.759873 0.050797 C\n0.538284 0.791748 0.171833 O\n0.856835 0.080439 0.306219 O\n0.784382 0.448680 0.307333 O\n0.417975 0.219312 0.425929 O\n0.173718 0.762567 0.426441 O\n0.842911 0.255128 0.566640 O\n0.596356 0.738438 0.919130 O\n0.201705 0.559663 0.684761 O\n0.195092 0.928667 0.690562 O\n0.446372 0.235180 0.837125 O\n0.020231 0.243492 0.933829 O\n0.956311 0.750280 0.066104 O\n0.603108 0.751646 0.566004 O\n0.367686 0.230966 0.092934 O\n",
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"created_at": "2022-09-04T14:38:26.553743Z",
"updated_at": "2022-09-04T14:38:26.553772Z",
"structure_string": "Li2 V6 O12\n1.0\n4.431024 -0.001521 -2.210065\n-1.196091 8.142393 -2.404578\n-0.078546 0.076699 5.390914\nLi V O\n2 6 12\ndirect\n0.429014 0.142976 0.858009 Li\n0.929014 0.642975 0.858008 Li\n0.697814 0.899244 0.395534 V\n0.997947 -0.000678 -0.004220 V\n0.249264 0.749786 0.498473 V\n0.197815 0.399244 0.395536 V\n0.497949 0.499322 -0.004218 V\n0.749263 0.249786 0.498472 V\n0.550688 0.934798 0.701446 O\n0.050690 0.434798 0.701448 O\n0.024063 0.807932 0.701507 O\n0.524062 0.307932 0.701507 O\n0.433835 0.698771 0.216473 O\n0.951433 0.867544 0.216453 O\n0.939502 0.541987 0.216416 O\n0.439501 0.041987 0.216416 O\n0.977631 0.108041 0.701497 O\n0.451433 0.367544 0.216454 O\n0.933833 0.198772 0.216472 O\n0.477633 0.608041 0.701498 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 4.3762132953926,
"density_atomic": 0.10304182315561912,
"volume": 194.09594461265462,
"volume_molar": 5.84436549701285,
"formula_full": "Li2 V6 O12",
"formula_reduced": "LiV3O6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 3.12760036,
"spacegroup": 146
}
]
}