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{
"id": "jvasp-29911",
"created_at": "2022-09-04T14:37:07.397019Z",
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{
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{
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"structure_string": "Mn2 F6\n1.0\n4.562791 0.046280 2.839795\n1.600360 4.273178 2.839795\n0.066034 0.046280 5.373930\nMn F\n2 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.499999 0.500000 0.500001 Mn\n0.848415 0.651585 0.250001 F\n0.151583 0.348416 0.750001 F\n0.249999 0.848416 0.651585 F\n0.651583 0.250000 0.848417 F\n0.750000 0.151584 0.348417 F\n0.348416 0.750000 0.151585 F\n",
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{
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"created_at": "2022-09-04T14:35:48.673756Z",
"updated_at": "2022-09-04T14:35:48.673780Z",
"structure_string": "Be1 Re1 Rh1\n1.0\n1.357189 -2.350720 -0.000000\n1.357189 2.350720 0.000000\n0.000000 0.000000 6.065056\nBe Re Rh\n1 1 1\ndirect\n0.000000 0.000000 0.008993 Be\n0.333333 0.666667 0.677745 Re\n0.666667 0.333333 0.313263 Rh\n",
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{
"id": "jvasp-57750",
"created_at": "2022-09-04T14:38:31.224354Z",
"updated_at": "2022-09-04T14:38:31.224382Z",
"structure_string": "Ca8 Ir2 O12\n1.0\n6.571305 0.017781 -0.101266\n-0.103113 6.570519 -0.101266\n0.017456 0.017781 6.572061\nCa Ir O\n8 2 12\ndirect\n0.612221 0.250000 0.887778 Ca\n0.112222 0.387779 0.750000 Ca\n0.750000 0.112221 0.387778 Ca\n0.387779 0.750000 0.112220 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.749999 Ca\n0.250001 0.887779 0.612220 Ca\n0.887779 0.612221 0.249999 Ca\n0.500000 0.500000 0.499999 Ir\n0.000000 0.000000 0.000000 Ir\n0.073049 0.944201 0.297641 O\n0.444201 0.573049 0.797641 O\n0.202358 0.555799 0.426951 O\n0.426951 0.202358 0.555799 O\n0.555799 0.426951 0.202357 O\n0.055800 0.702358 0.926951 O\n0.926951 0.055799 0.702357 O\n0.702358 0.926951 0.055798 O\n0.797642 0.444200 0.573048 O\n0.573049 0.797642 0.444200 O\n0.297642 0.073048 0.944200 O\n0.944200 0.297642 0.073048 O\n",
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{
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"created_at": "2022-09-04T14:37:42.533691Z",
"updated_at": "2022-09-04T14:37:42.533718Z",
"structure_string": "K6 Ca6 Al12 F54\n1.0\n7.146807 0.020792 0.000000\n-3.535986 6.210804 -0.000000\n-0.000000 0.000000 22.630399\nK Ca Al F\n6 6 12 54\ndirect\n0.009533 0.990465 0.000000 K\n0.961544 0.007003 0.833538 K\n0.990466 0.009534 0.500000 K\n0.007002 0.961543 0.666462 K\n0.992997 0.038456 0.166462 K\n0.038455 0.992996 0.333538 K\n0.498848 0.011784 0.083098 Ca\n0.011784 0.498847 0.416902 Ca\n0.483106 0.483106 0.750000 Ca\n0.988215 0.501152 0.916902 Ca\n0.516894 0.516893 0.250000 Ca\n0.501152 0.988215 0.583098 Ca\n0.516206 0.997383 0.413503 Al\n0.504558 0.487325 0.580048 Al\n0.512674 0.495441 0.419952 Al\n0.487325 0.504558 0.919952 Al\n0.019421 0.522053 0.246815 Al\n0.477946 0.980578 0.753185 Al\n0.997384 0.516206 0.086497 Al\n0.495441 0.512674 0.080048 Al\n0.483794 0.002616 0.913503 Al\n0.980578 0.477946 0.746815 Al\n0.522053 0.019421 0.253185 Al\n0.002616 0.483793 0.586497 Al\n0.452057 0.012133 0.333579 F\n0.325352 0.112636 0.770981 F\n0.987867 0.547942 0.666421 F\n0.965554 0.401191 0.823433 F\n0.132110 0.796861 0.105911 F\n0.291437 0.751355 0.237750 F\n0.034446 0.598808 0.323433 F\n0.550555 0.262710 0.433867 F\n0.874003 0.232771 0.070792 F\n0.774928 0.671487 0.913607 F\n0.708562 0.248644 0.737750 F\n0.023572 0.416305 0.510802 F\n0.583694 0.976427 0.489198 F\n0.671487 0.774928 0.586393 F\n0.357150 0.140893 0.238491 F\n0.328513 0.225071 0.086393 F\n0.859107 0.642850 0.761509 F\n0.449444 0.737289 0.933867 F\n0.335112 0.200771 0.570732 F\n0.112636 0.325352 0.729019 F\n0.140893 0.357149 0.261509 F\n0.203137 0.867888 0.894089 F\n0.416305 0.023572 0.989198 F\n0.664888 0.799228 0.070732 F\n0.767229 0.125997 0.929208 F\n0.474675 0.725612 0.400572 F\n0.274387 0.525324 0.599428 F\n0.737289 0.449444 0.566133 F\n0.449748 0.534407 0.843236 F\n0.225071 0.328512 0.413607 F\n0.799229 0.664888 0.429268 F\n0.534407 0.449747 0.656764 F\n0.248644 0.708562 0.762250 F\n0.401190 0.965553 0.676567 F\n0.477368 0.522631 0.500000 F\n0.887363 0.674647 0.229019 F\n0.465592 0.550252 0.156764 F\n0.200771 0.335112 0.929268 F\n0.796862 0.132111 0.394089 F\n0.867889 0.203138 0.605911 F\n0.550252 0.465592 0.343236 F\n0.642850 0.859106 0.738491 F\n0.547942 0.987866 0.833579 F\n0.012133 0.452057 0.166421 F\n0.725612 0.474675 0.099428 F\n0.598809 0.034446 0.176567 F\n0.232770 0.874002 0.429208 F\n0.522632 0.477368 0.000000 F\n0.525324 0.274387 0.900572 F\n0.674648 0.887363 0.270981 F\n0.125997 0.767228 0.570792 F\n0.976427 0.583694 0.010802 F\n0.751355 0.291437 0.262250 F\n0.262710 0.550555 0.066133 F\n",
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{
"id": "jvasp-116765",
"created_at": "2022-09-04T14:38:52.841260Z",
"updated_at": "2022-09-04T14:38:52.841296Z",
"structure_string": "Sr2 La4 Mn4 O14\n1.0\n5.358649 -0.000211 -1.453666\n-0.000220 5.485541 0.000026\n-0.018072 0.000043 10.535704\nSr La Mn O\n2 4 4 14\ndirect\n0.676733 0.000087 0.364817 Sr\n0.188134 0.500021 0.364896 Sr\n0.505243 -0.000081 0.007019 La\n0.002622 0.499980 0.007304 La\n0.827923 0.499933 0.633846 La\n0.305276 0.000139 0.633805 La\n0.901437 -0.000026 0.806677 Mn\n0.096075 -0.000025 0.197086 Mn\n0.405073 0.500010 0.806681 Mn\n0.601252 0.500035 0.197072 Mn\n0.335808 0.249855 0.171093 O\n0.849307 0.750115 0.198582 O\n0.643072 0.250011 0.786303 O\n0.162717 0.749872 0.825822 O\n0.163061 0.249902 0.826099 O\n0.642719 0.750171 0.785995 O\n0.255478 0.499593 0.606248 O\n0.948448 -0.000355 0.995388 O\n0.232147 -0.000001 0.407024 O\n0.674833 0.499979 0.407045 O\n0.335623 0.749907 0.171203 O\n0.850471 0.000323 0.606227 O\n0.547082 0.500399 0.995369 O\n0.849469 0.250148 0.198394 O\n",
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{
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"created_at": "2022-09-04T14:36:07.358225Z",
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{
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"structure_string": "Ca8 P12 O38\n1.0\n6.770229 0.012847 -1.182146\n-0.816717 8.613245 -3.067863\n-0.032167 0.004632 12.829987\nCa P O\n8 12 38\ndirect\n0.810872 0.991017 0.365319 Ca\n0.645211 0.126664 0.878682 Ca\n0.354788 0.873337 0.121318 Ca\n0.903462 0.351101 0.665760 Ca\n0.973649 0.814826 0.851649 Ca\n0.096537 0.648900 0.334240 Ca\n0.026350 0.185174 0.148351 Ca\n0.189127 0.008984 0.634681 Ca\n0.534635 0.241998 0.150785 P\n0.465365 0.758003 0.849216 P\n0.376598 0.332278 0.583833 P\n0.274623 0.051785 0.375581 P\n0.203663 0.630676 0.619707 P\n0.715298 0.535786 0.908502 P\n0.623401 0.667723 0.416167 P\n0.725376 0.948216 0.624420 P\n0.796336 0.369325 0.380293 P\n0.875249 0.813365 0.120227 P\n0.124751 0.186636 0.879773 P\n0.284702 0.464215 0.091498 P\n0.001296 0.116932 0.944222 O\n0.651777 0.865764 0.880526 O\n0.757880 0.649120 0.036119 O\n0.951096 0.405915 0.320758 O\n0.391394 0.726545 0.716801 O\n0.710576 0.913106 0.163013 O\n0.439420 0.970253 0.319513 O\n0.560579 0.029748 0.680487 O\n0.998703 0.883068 0.055778 O\n0.420498 0.613326 0.347910 O\n0.842785 0.274792 0.455589 O\n0.048903 0.594086 0.679242 O\n0.820226 0.033254 0.557982 O\n0.396215 0.214279 0.464667 O\n0.124860 0.433967 0.150613 O\n0.179773 0.966747 0.442019 O\n0.335736 0.622763 0.093191 O\n0.875140 0.566034 0.849387 O\n0.664263 0.377237 0.906810 O\n0.289423 0.086895 0.836987 O\n0.242120 0.350881 0.963881 O\n0.222854 0.267974 0.631952 O\n0.007573 0.777085 0.213898 O\n0.992426 0.222916 0.786103 O\n0.579501 0.386675 0.652091 O\n0.157214 0.725209 0.544412 O\n0.693601 0.186379 0.083793 O\n0.491258 0.407387 0.143265 O\n0.603785 0.785722 0.535333 O\n0.608605 0.273455 0.283199 O\n0.287242 0.476197 0.547776 O\n0.112403 0.098063 0.298283 O\n0.887597 0.901937 0.701717 O\n0.712757 0.523803 0.452224 O\n0.777146 0.732027 0.368048 O\n0.348222 0.134237 0.119474 O\n0.508741 0.592614 0.856736 O\n0.306398 0.813622 0.916208 O\n",
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"created_at": "2022-09-04T14:37:01.799567Z",
"updated_at": "2022-09-04T14:37:01.799579Z",
"structure_string": "Ba1 Mn4 Zn1 O8\n1.0\n2.705146 -4.685449 0.000000\n2.705146 4.685449 0.000000\n0.000000 -0.000000 7.122757\nBa Mn Zn O\n1 4 1 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333334 0.666668 0.737696 Mn\n0.666668 0.333334 0.737696 Mn\n0.333334 0.666668 0.262304 Mn\n0.666668 0.333334 0.262304 Mn\n0.000000 0.000000 0.500000 Zn\n0.316245 0.316245 0.679975 O\n0.683756 0.000000 0.679975 O\n0.000000 0.683756 0.679975 O\n0.683757 0.683757 0.320026 O\n0.000000 0.316245 0.320026 O\n0.316245 0.000000 0.320026 O\n0.333334 0.666668 0.000000 O\n0.666668 0.333334 0.000000 O\n",
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"structure_string": "Ho2 Ni8 P4\n1.0\n7.082113 0.000000 0.000000\n0.000000 7.082113 0.000000\n0.000000 0.000000 3.599915\nHo Ni P\n2 8 4\ndirect\n0.500000 0.500000 -0.000000 Ho\n0.000000 0.000000 0.499999 Ho\n0.583871 0.163976 0.499999 Ni\n0.416128 0.836023 0.499999 Ni\n0.083872 0.336023 -0.000000 Ni\n0.916128 0.663976 -0.000000 Ni\n0.163976 0.583871 0.499999 Ni\n0.836023 0.416128 0.499999 Ni\n0.336023 0.083872 -0.000000 Ni\n0.663976 0.916128 -0.000000 Ni\n0.720139 0.720139 0.499999 P\n0.279860 0.279860 0.499999 P\n0.220139 0.779860 -0.000000 P\n0.779860 0.220139 -0.000000 P\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ho",
"Ni",
"P"
],
"chemical_system": "Ho-Ni-P",
"density": 8.491322605954203,
"density_atomic": 0.07753719490696188,
"volume": 180.55850507358207,
"volume_molar": 7.766776664059181,
"formula_full": "Ho2 Ni8 P4",
"formula_reduced": "Ho(Ni2P)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.7560223095238094,
"spacegroup": 136
}
]
}