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{
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{
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"structure_string": "Li2 Co2 P4 O14\n1.0\n6.119144 0.023011 0.443103\n0.679033 5.630615 2.433019\n0.050953 0.005644 6.621808\nLi Co P O\n2 2 4 14\ndirect\n0.016040 0.712858 0.822384 Li\n0.983958 0.287142 0.177616 Li\n0.637481 0.087084 0.788994 Co\n0.362517 0.912916 0.211007 Co\n0.595733 0.651661 0.654662 P\n0.874212 0.782268 0.235775 P\n0.125786 0.217732 0.764225 P\n0.404266 0.348339 0.345338 P\n0.613155 0.213430 0.474915 O\n0.042393 0.937973 0.252395 O\n0.787994 0.638988 0.477672 O\n0.212004 0.361012 0.522328 O\n0.037947 0.391260 0.862927 O\n0.962052 0.608740 0.137073 O\n0.319127 0.225521 0.211862 O\n0.680872 0.774479 0.788138 O\n0.386844 0.786570 0.525086 O\n0.333529 0.040281 0.883635 O\n0.423134 0.606041 0.195431 O\n0.576865 0.393959 0.804569 O\n0.957606 0.062027 0.747605 O\n0.666469 0.959719 0.116365 O\n",
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{
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"structure_string": "Li4 Cr5 Bi1 O12\n1.0\n5.146005 0.000058 -0.783286\n2.572960 4.499638 -0.391642\n-0.242907 0.000098 9.982526\nLi Cr Bi O\n4 5 1 12\ndirect\n0.246345 0.335175 0.737147 Li\n0.418448 0.335231 0.262841 Li\n0.581584 0.664764 0.737183 Li\n0.753617 0.664823 0.262804 Li\n0.163852 0.672291 0.499997 Cr\n0.666568 0.666848 -0.000016 Cr\n0.333421 0.333147 -0.000016 Cr\n0.836113 0.327769 0.499995 Cr\n0.500006 -0.000012 0.499996 Cr\n0.000022 0.000011 0.000084 Bi\n0.961653 0.391440 0.884424 O\n0.429833 -0.000294 0.115466 O\n0.646772 0.391570 0.115580 O\n0.867061 0.657768 0.600908 O\n0.209732 -0.000005 0.601720 O\n0.037790 0.608647 0.115571 O\n0.475156 0.657781 0.399083 O\n0.132889 0.342286 0.399105 O\n0.353429 0.608782 0.884433 O\n0.570590 -0.000291 0.884537 O\n0.524821 0.342284 0.600889 O\n0.790275 -0.000001 0.398272 O\n",
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{
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"structure_string": "Li4 Mn4 Cr2 O12\n1.0\n4.924575 -0.051879 0.000000\n-2.399163 4.300947 0.000000\n-0.000000 -0.000000 9.997252\nLi Mn Cr O\n4 4 2 12\ndirect\n0.660677 0.160678 0.750000 Li\n0.839322 0.339322 0.250000 Li\n0.160678 0.660678 0.750000 Li\n0.339322 0.839323 0.250000 Li\n0.837303 0.162696 0.500000 Mn\n0.662696 0.337304 -0.000000 Mn\n0.337304 0.662696 -0.000000 Mn\n0.162697 0.837305 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.160239 0.504299 0.393131 O\n0.837825 0.837825 0.396356 O\n0.995700 0.339762 0.893130 O\n0.662175 0.662175 0.896356 O\n0.337825 0.337825 0.103644 O\n0.660238 0.004299 0.106869 O\n0.839761 0.495701 0.606869 O\n0.504299 0.160238 0.393131 O\n0.339762 0.995702 0.893130 O\n0.495701 0.839762 0.606869 O\n0.162175 0.162175 0.603643 O\n0.004300 0.660239 0.106869 O\n",
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{
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"structure_string": "Mg2 B4 H16\n1.0\n6.825334 -0.196523 -3.077374\n-2.923311 6.170742 -3.077374\n0.128358 0.196523 7.485916\nMg B H\n2 4 16\ndirect\n0.250000 0.750000 0.500001 Mg\n0.000000 0.000000 0.000000 Mg\n0.614492 0.842682 0.771809 B\n0.070875 0.842682 0.228192 B\n0.157317 0.385508 0.228192 B\n0.157317 0.929125 0.771809 B\n0.005279 0.975726 0.719902 H\n0.255825 0.285378 0.280099 H\n0.714622 0.744174 0.719902 H\n0.024274 -0.005279 0.280099 H\n0.024274 0.744174 0.029553 H\n0.714622 -0.005279 0.970448 H\n0.082915 0.433946 0.351030 H\n0.268114 0.917084 0.351030 H\n0.566054 0.917084 0.648971 H\n0.255825 0.975726 0.970448 H\n0.284982 0.032486 0.747504 H\n0.284982 0.537478 0.252497 H\n0.967513 0.715018 0.252497 H\n0.462521 0.715018 0.747504 H\n0.082915 0.731885 0.648971 H\n0.005279 0.285378 0.029553 H\n",
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"structure_string": "Cd1 H10 C7 O4\n1.0\n3.801988 -0.090769 -0.679527\n-1.033444 4.143239 -0.014777\n-0.484409 0.013960 11.781195\nCd H C O\n1 10 7 4\ndirect\n0.245282 0.228645 0.807936 Cd\n0.603463 0.555512 0.409175 H\n0.418876 0.539928 0.182586 H\n0.961778 0.448322 0.199745 H\n0.109476 -0.004938 0.308722 H\n0.569430 0.066579 0.297315 H\n0.324348 0.038934 0.074528 H\n0.866025 0.938645 0.092726 H\n0.833597 0.052819 0.533799 H\n0.401524 0.119580 0.513450 H\n0.148263 0.510832 0.422919 H\n0.482481 0.784933 0.637854 C\n0.541675 0.923711 0.522759 C\n0.401837 0.691861 0.414813 C\n0.323213 0.871531 0.303246 C\n0.198850 0.650474 0.192509 C\n0.092773 0.836114 0.084010 C\n0.960095 0.620276 0.973667 C\n0.697970 0.365643 0.971095 O\n0.631681 0.975184 0.730308 O\n0.273805 0.503532 0.639902 O\n0.116817 0.693703 0.887729 O\n",
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"structure_string": "Ba6 Al6 N10\n1.0\n5.814791 -0.005311 -1.126054\n-1.366943 7.081934 -2.452147\n0.000530 -0.001839 8.845824\nBa Al N\n6 6 10\ndirect\n0.807221 0.426174 0.607980 Ba\n0.192780 0.573825 0.392020 Ba\n0.665456 0.855310 0.881161 Ba\n0.334544 0.144689 0.118838 Ba\n0.662484 0.658320 0.216270 Ba\n0.337516 0.341680 0.783730 Ba\n0.900210 0.107687 0.292092 Al\n0.302401 0.029434 0.419331 Al\n0.099790 0.892312 0.707907 Al\n0.085067 0.680423 0.022886 Al\n0.914933 0.319576 0.977114 Al\n0.697599 0.970566 0.580669 Al\n0.187792 0.780250 0.868755 N\n0.936520 0.111234 0.781690 N\n0.063480 0.888766 0.218309 N\n0.819971 0.744670 0.545346 N\n0.180029 0.255329 0.454653 N\n0.781599 0.515705 0.921410 N\n0.218401 0.484294 0.078589 N\n0.369368 0.953338 0.610602 N\n0.630632 0.046662 0.389398 N\n0.812208 0.219749 0.131245 N\n",
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"structure_string": "Li4 V6 O12\n1.0\n2.844508 -0.006268 0.543179\n1.306463 9.733113 0.982512\n0.012202 0.031535 7.658430\nLi V O\n4 6 12\ndirect\n0.993530 0.996973 0.016182 Li\n0.993604 0.496938 0.516174 Li\n0.673104 0.003021 0.650539 Li\n0.673075 0.503057 0.150487 Li\n0.991901 0.259795 0.756566 V\n0.674761 0.240193 0.410209 V\n0.674843 0.740201 0.910104 V\n0.333390 0.750010 0.583217 V\n0.333289 0.249993 0.083422 V\n0.991825 0.759803 0.256463 V\n0.156518 0.640070 0.046744 O\n0.156466 0.140065 0.546851 O\n0.834565 0.362359 0.968671 O\n0.834591 0.862409 0.468528 O\n0.832125 0.637656 0.697976 O\n0.494631 0.637669 0.372877 O\n0.171966 0.362326 0.293785 O\n0.172083 0.862312 0.793646 O\n0.494663 0.137677 0.873014 O\n0.510193 0.359929 0.619923 O\n0.832052 0.137603 0.198132 O\n0.510153 0.859931 0.119822 O\n",
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"structure_string": "Ho4 Fe2 Mo2 O14\n1.0\n6.209332 0.015311 3.525738\n2.130454 5.822419 3.545130\n0.130453 0.061667 7.150738\nHo Fe Mo O\n4 2 2 14\ndirect\n0.500000 -0.000000 0.000000 Ho\n-0.000000 0.000000 0.500000 Ho\n-0.000000 0.500000 0.000000 Ho\n0.499999 0.500000 0.500001 Ho\n0.500000 0.000000 0.500000 Fe\n-0.000001 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.173257 0.617855 0.178273 O\n0.823607 0.825828 0.384842 O\n0.384451 0.827452 0.820552 O\n0.826741 0.382146 0.821728 O\n0.608537 0.606919 0.119717 O\n0.117367 0.602563 0.605933 O\n0.394804 0.881142 0.393411 O\n0.391462 0.393082 0.880284 O\n0.882631 0.397437 0.394068 O\n0.615548 0.172549 0.179449 O\n0.886258 0.884533 0.888190 O\n0.113740 0.115468 0.111811 O\n0.605194 0.118858 0.606590 O\n0.176391 0.174172 0.615159 O\n",
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"created_at": "2022-09-04T14:38:47.148314Z",
"updated_at": "2022-09-04T14:38:47.148332Z",
"structure_string": "V4 P4 O14\n1.0\n5.341055 -0.016739 -0.633929\n1.445846 5.141662 0.633935\n0.001687 -0.002223 8.947101\nV P O\n4 4 14\ndirect\n0.312033 0.312033 0.750000 V\n0.687967 0.687967 0.250000 V\n0.312030 0.312030 0.250000 V\n0.687971 0.687970 0.749999 V\n0.220126 0.779875 0.455323 P\n0.220127 0.779876 0.955323 P\n0.779873 0.220124 0.044676 P\n0.779874 0.220125 0.544676 P\n0.616243 0.081462 0.636434 O\n0.616240 0.081459 0.136432 O\n0.081462 0.616243 0.863565 O\n0.081459 0.616240 0.363568 O\n0.383761 0.918541 0.863568 O\n0.383757 0.918538 0.363565 O\n0.371815 0.628184 0.108866 O\n0.628185 0.371815 0.391133 O\n0.371816 0.628185 0.608866 O\n0.918539 0.383757 0.136434 O\n0.000000 0.000000 0.500000 O\n0.000000 -0.000000 -0.000000 O\n0.628185 0.371816 0.891133 O\n0.918541 0.383760 0.636432 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 3.7247124385603327,
"density_atomic": 0.08945417720033581,
"volume": 245.93597178508745,
"volume_molar": 6.73209563653266,
"formula_full": "V4 P4 O14",
"formula_reduced": "V2P2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 3.273865809090909,
"spacegroup": 12
}
]
}