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{
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"structure_string": "Ba2 La4 Cl16\n1.0\n9.696286 0.161124 -1.583731\n-6.986352 6.723800 -1.583210\n-0.063279 -0.159995 9.824969\nBa La Cl\n2 4 16\ndirect\n0.750002 0.249991 0.500044 Ba\n-0.000147 -0.000042 -0.000196 Ba\n0.296384 0.653673 0.081761 La\n0.346308 0.428074 0.642693 La\n0.785371 0.703619 0.357281 La\n0.571954 0.214669 0.918272 La\n0.544528 -0.003136 0.691200 Cl\n0.251895 0.171204 0.809607 Cl\n0.557723 0.748098 0.919337 Cl\n0.694268 0.762596 0.609511 Cl\n0.828875 0.638525 0.080683 Cl\n0.237456 0.846994 0.931746 Cl\n0.153039 0.084758 0.390518 Cl\n0.915252 0.305674 0.068252 Cl\n0.067469 0.353987 0.774237 Cl\n0.003083 0.694305 0.547728 Cl\n0.579930 0.293291 0.225792 Cl\n0.305729 0.853381 0.308854 Cl\n0.146566 0.455429 0.452319 Cl\n0.361552 0.442154 0.190346 Cl\n0.706734 0.932518 0.286518 Cl\n0.646023 0.420279 0.713499 Cl\n",
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{
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"structure_string": "V6 O2 F14\n1.0\n3.932587 0.005730 0.018870\n-1.980115 7.516249 -0.014082\n-0.048713 0.005944 9.838100\nV O F\n6 2 14\ndirect\n0.678870 0.357761 0.926099 V\n0.321100 0.642241 0.426102 V\n0.540547 0.082682 0.249999 V\n0.459452 0.917316 0.750002 V\n0.678893 0.357760 0.573900 V\n0.321146 0.642240 0.073899 V\n0.707132 0.414361 0.749997 O\n0.292875 0.585638 0.250004 O\n0.196776 0.393582 0.534690 F\n0.196784 0.393583 0.965308 F\n0.363819 0.726734 0.882813 F\n0.363814 0.726733 0.617192 F\n0.636174 0.273268 0.382808 F\n0.636199 0.273266 0.117188 F\n0.553438 0.104625 0.612412 F\n0.446529 0.895372 0.112411 F\n0.553465 0.104626 0.887588 F\n0.803232 0.606414 0.034692 F\n0.961764 0.921902 0.750002 F\n0.038237 0.078096 0.249999 F\n0.446565 0.895376 0.387590 F\n0.803216 0.606418 0.465310 F\n",
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{
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"structure_string": "Li4 V2 C4 O12\n1.0\n4.975093 -0.043298 -1.524932\n-2.455224 5.610883 0.721330\n-0.077006 0.067218 8.691316\nLi V C O\n4 2 4 12\ndirect\n0.209997 0.466147 0.162464 Li\n0.798500 0.966208 0.337783 Li\n0.499620 0.045433 0.662341 Li\n0.588216 0.545606 0.837709 Li\n0.864096 0.506201 0.500225 V\n0.113826 0.005781 0.000207 V\n0.844337 0.604823 0.202396 C\n0.392146 0.104965 0.298143 C\n-0.004462 0.907098 0.702422 C\n0.042854 0.406891 0.798159 C\n0.784333 0.904694 0.755202 O\n0.965443 0.866035 0.554304 O\n0.246923 0.950932 0.809953 O\n0.187150 0.450692 0.691225 O\n0.551304 0.146433 0.446384 O\n0.492486 0.061280 0.191127 O\n0.129921 0.106798 0.244665 O\n0.855103 0.645882 0.054238 O\n0.051978 0.561078 0.309863 O\n0.160216 0.365281 0.946424 O\n0.635609 0.607140 0.255291 O\n0.778800 0.405060 0.744565 O\n",
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{
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"created_at": "2022-09-04T14:38:54.648384Z",
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"structure_string": "Sm6 Ta2 O14\n1.0\n8.279102 -0.008111 0.000000\n-4.772944 6.764806 0.000000\n-0.000000 -0.000000 5.460428\nSm Ta O\n6 2 14\ndirect\n0.382023 0.617978 0.525860 Sm\n0.500000 0.000000 -0.000000 Sm\n0.882022 0.117978 0.474141 Sm\n0.617978 0.382022 0.474141 Sm\n0.000000 0.500000 -0.000000 Sm\n0.117979 0.882023 0.525860 Sm\n0.750001 0.750001 -0.000000 Ta\n0.250000 0.250000 -0.000000 Ta\n0.606692 0.839049 0.233248 O\n0.393309 0.160952 0.766752 O\n0.250001 0.750000 0.754502 O\n0.160952 0.393309 0.233248 O\n0.839049 0.606692 0.766752 O\n0.106692 0.339049 0.766752 O\n0.489292 0.510708 0.792660 O\n0.750000 0.250000 0.245499 O\n0.660952 0.893309 0.766752 O\n0.339049 0.106691 0.233248 O\n0.510708 0.489292 0.207340 O\n0.989292 0.010708 0.207340 O\n0.010709 0.989293 0.792660 O\n0.893309 0.660952 0.233248 O\n",
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{
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"created_at": "2022-09-04T14:38:50.838304Z",
"updated_at": "2022-09-04T14:38:50.838330Z",
"structure_string": "La6 Mn2 O14\n1.0\n5.311074 0.000000 0.000000\n-0.000000 5.328689 1.464310\n-0.000000 0.047274 10.546288\nLa Mn O\n6 2 14\ndirect\n0.239139 0.403569 0.140203 La\n0.245434 0.063541 0.855088 La\n0.234509 0.241622 0.500280 La\n0.739139 0.596431 0.859797 La\n0.745434 0.936459 0.144912 La\n0.734509 0.758378 0.499720 La\n0.236997 0.648713 0.676073 Mn\n0.736996 0.351287 0.323927 Mn\n0.735530 0.308497 0.495145 O\n0.484953 0.418705 0.709134 O\n0.499837 0.103907 0.326536 O\n0.477283 0.900589 0.668195 O\n0.497267 0.589544 0.291831 O\n0.219654 0.024558 0.075865 O\n-0.000163 0.896092 0.673464 O\n0.235530 0.691503 0.504855 O\n0.977283 0.099410 0.331805 O\n0.739361 0.406401 0.099494 O\n0.997267 0.410456 0.708169 O\n0.984952 0.581294 0.290866 O\n0.239362 0.593598 0.900507 O\n0.719653 0.975441 0.924135 O\n",
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{
"id": "jvasp-119334",
"created_at": "2022-09-04T14:38:50.830319Z",
"updated_at": "2022-09-04T14:38:50.830338Z",
"structure_string": "Li4 Mn4 O2 F12\n1.0\n5.058270 -0.069523 -0.943272\n1.219624 4.909512 0.943318\n-0.021264 0.027361 10.880660\nLi Mn O F\n4 4 2 12\ndirect\n0.432597 0.910907 0.709393 Li\n0.089095 0.567406 0.209393 Li\n0.109479 0.484754 0.801882 Li\n0.515247 0.890518 0.301884 Li\n0.085655 0.587844 0.499582 Mn\n0.678542 0.420159 0.940283 Mn\n0.412154 0.914347 0.999583 Mn\n0.579838 0.321457 0.440284 Mn\n0.345453 0.648014 0.918559 O\n0.351986 0.654548 0.418559 O\n0.858824 0.554698 0.341402 F\n0.356518 0.251620 0.293848 F\n0.018835 0.191847 0.946389 F\n0.356915 0.180780 0.562844 F\n0.445301 0.141175 0.841402 F\n0.219165 0.666360 0.657734 F\n0.333639 0.780836 0.157734 F\n0.748377 0.643480 0.793847 F\n0.839419 0.404413 0.578086 F\n0.819221 0.643089 0.062844 F\n0.595587 0.160586 0.078086 F\n0.808152 -0.018836 0.446389 F\n",
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{
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"created_at": "2022-09-04T14:38:50.261931Z",
"updated_at": "2022-09-04T14:38:50.261949Z",
"structure_string": "Li6 Fe4 O12\n1.0\n4.923934 0.084689 0.005344\n-1.737807 4.574429 0.005377\n-0.009272 -0.013732 8.457751\nLi Fe O\n6 4 12\ndirect\n0.000018 0.250020 0.249991 Li\n0.000020 0.750023 0.749991 Li\n0.999915 0.750067 0.098944 Li\n0.000044 0.249962 0.598966 Li\n-0.000068 0.250059 0.901034 Li\n0.000065 0.749950 0.401053 Li\n0.500003 0.250014 0.417613 Fe\n0.500004 0.750020 0.582394 Fe\n0.499996 0.749971 0.917609 Fe\n0.499997 0.249976 0.082388 Fe\n0.726566 0.011987 0.435020 O\n0.726566 0.511941 0.935004 O\n0.726586 0.011954 0.064993 O\n0.726577 0.512003 0.564997 O\n0.273432 0.988049 0.564998 O\n0.270513 0.541275 0.749994 O\n0.729485 0.958718 0.750009 O\n0.729477 0.458718 0.250005 O\n0.270521 0.041275 0.249998 O\n0.273414 0.488036 0.435009 O\n0.273434 0.488003 0.064982 O\n0.273426 0.987987 0.935006 O\n",
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{
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"updated_at": "2022-09-04T14:38:50.242696Z",
"structure_string": "Sr6 Fe4 Cl4 O8\n1.0\n5.419472 -0.000128 1.374225\n0.000116 5.591047 0.000064\n-0.057707 -0.000130 11.600454\nSr Fe Cl O\n6 4 4 8\ndirect\n0.499999 0.500000 0.000001 Sr\n-0.000000 0.000000 0.000001 Sr\n0.151417 0.000000 0.697150 Sr\n0.651417 0.500000 0.697150 Sr\n0.348583 0.500000 0.302849 Sr\n0.848582 -0.000000 0.302849 Sr\n0.430710 -0.000000 0.138617 Fe\n0.069289 0.500000 0.861381 Fe\n0.930711 0.500000 0.138618 Fe\n0.569288 -0.000001 0.861383 Fe\n0.703710 1.000000 0.592577 Cl\n0.203710 0.500000 0.592576 Cl\n0.296290 -0.000000 0.407422 Cl\n0.796290 0.500000 0.407423 Cl\n0.173744 0.249998 0.152527 O\n0.826257 0.249999 0.847473 O\n0.326254 0.749996 0.847472 O\n0.326254 0.250004 0.847472 O\n0.826257 0.750001 0.847473 O\n0.673744 0.250003 0.152527 O\n0.173744 0.750003 0.152527 O\n0.673745 0.749997 0.152527 O\n",
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"created_at": "2022-09-04T14:38:45.813101Z",
"updated_at": "2022-09-04T14:38:45.813133Z",
"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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{
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"created_at": "2022-09-04T14:38:50.920367Z",
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"structure_string": "Tl6 Si2 F14\n1.0\n7.836183 0.004621 0.000000\n-3.922529 6.783771 0.000000\n-0.000000 -0.000000 6.905707\nTl Si F\n6 2 14\ndirect\n0.163772 0.836228 0.770154 Tl\n0.672669 0.836246 0.770205 Tl\n0.836246 0.672670 0.270205 Tl\n0.163753 0.327330 0.770205 Tl\n0.327330 0.163753 0.270205 Tl\n0.836228 0.163772 0.270154 Tl\n0.333294 0.666706 0.235803 Si\n0.666705 0.333294 0.735804 Si\n0.562964 0.125960 0.591994 F\n0.770565 0.229434 0.877887 F\n0.562976 0.437024 0.592162 F\n0.459118 0.229430 0.878077 F\n0.874040 0.437036 0.591994 F\n0.770569 0.540881 0.878077 F\n0.540881 0.770569 0.378077 F\n0.229430 0.459118 0.378077 F\n0.000023 -0.000023 0.030119 F\n0.437036 0.874040 0.091993 F\n0.125959 0.562964 0.091993 F\n-0.000023 0.000023 0.530119 F\n0.437023 0.562976 0.092162 F\n0.229434 0.770566 0.377887 F\n",
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{
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"created_at": "2022-09-04T14:38:50.850697Z",
"updated_at": "2022-09-04T14:38:50.850724Z",
"structure_string": "Dy4 Mn2 Sb2 O14\n1.0\n6.371322 -0.034455 -3.494182\n-2.051542 5.855534 -3.782609\n-0.016659 0.034455 7.266551\nDy Mn Sb O\n4 2 2 14\ndirect\n0.000000 0.500000 -0.000000 Dy\n-0.000000 -0.000000 0.500000 Dy\n-0.000000 0.499999 0.499999 Dy\n0.500000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 -0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.590508 0.917084 0.255737 O\n0.161346 0.334770 0.244263 O\n0.580682 0.330682 0.250000 O\n0.167540 0.917539 0.249999 O\n0.409492 0.665229 0.326576 O\n0.838654 0.082916 0.173425 O\n0.832460 0.082460 0.750000 O\n0.838653 0.665229 0.755737 O\n0.419318 0.669317 0.749999 O\n0.161346 0.917083 0.826575 O\n0.126163 0.376162 0.749999 O\n0.873837 0.623837 0.250000 O\n0.409492 0.082915 0.744262 O\n0.590507 0.334770 0.673424 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Dy",
"Mn",
"Sb",
"O"
],
"chemical_system": "Dy-Mn-O-Sb",
"density": 7.51195637186928,
"density_atomic": 0.08108581329670972,
"volume": 271.31749816083686,
"volume_molar": 7.426873475343639,
"formula_full": "Dy4 Mn2 Sb2 O14",
"formula_reduced": "Dy2MnSbO7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.5624509855799364,
"spacegroup": 74
}
]
}