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{
"id": "jvasp-106854",
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"structure_string": "Ag2 Sn1 Bi1 Se4\n1.0\n4.055200 -0.018899 13.035170\n1.965033 3.547344 13.035170\n-0.032246 -0.018899 13.651347\nAg Sn Bi Se\n2 1 1 4\ndirect\n0.506741 0.506741 0.506743 Ag\n0.242056 0.242056 0.242057 Ag\n0.757400 0.757399 0.757403 Sn\n0.995360 0.995359 0.995364 Bi\n0.874746 0.874746 0.874750 Se\n0.618888 0.618887 0.618890 Se\n0.374280 0.374280 0.374282 Se\n0.130525 0.130525 0.130525 Se\n",
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{
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"structure_string": "Ba3 La1 Nb3 O12\n1.0\n5.545522 -0.005283 8.162369\n2.506570 4.946710 8.162369\n-0.008609 -0.005283 9.867979\nBa La Nb O\n3 1 3 12\ndirect\n0.710453 0.710455 0.710454 Ba\n0.288681 0.288681 0.288681 Ba\n0.131730 0.131731 0.131730 Ba\n0.855875 0.855877 0.855876 La\n0.575057 0.575058 0.575058 Nb\n0.424467 0.424468 0.424468 Nb\n0.999194 0.999196 0.999195 Nb\n0.626310 0.123136 0.626311 O\n0.877062 0.377207 0.377206 O\n0.377206 0.377207 0.877062 O\n0.377206 0.877063 0.377206 O\n0.289069 0.794760 0.794759 O\n0.711106 0.208807 0.208807 O\n0.794758 0.289071 0.794759 O\n0.626310 0.626311 0.123135 O\n0.208806 0.208807 0.711106 O\n0.208807 0.711106 0.208807 O\n0.794759 0.794760 0.289070 O\n0.123134 0.626311 0.626311 O\n",
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{
"id": "jvasp-113252",
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"updated_at": "2022-09-04T14:38:45.925562Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n6.444460 -0.008578 -0.716771\n-0.462356 6.427785 0.716701\n0.002881 -0.002731 5.251189\nLi Mn O F\n4 4 4 8\ndirect\n0.218355 0.609334 0.666020 Li\n0.390667 0.781643 0.166020 Li\n0.609332 0.218358 0.833980 Li\n0.781641 0.390665 0.333979 Li\n0.089283 0.089283 0.749995 Mn\n0.259335 0.259331 0.250002 Mn\n0.740667 0.740670 0.750003 Mn\n0.910714 0.910717 0.250001 Mn\n0.001335 0.193183 0.401198 O\n0.806811 -0.001337 0.901211 O\n0.193178 0.001332 0.098796 O\n-0.001334 0.806825 0.598807 O\n0.127365 0.376463 0.867396 F\n0.290962 0.536293 0.355854 F\n0.376475 0.127366 0.632590 F\n0.463706 0.709034 0.855856 F\n0.536289 0.290962 0.144145 F\n0.623533 0.872632 0.367406 F\n0.709040 0.463708 0.644145 F\n0.872635 0.623530 0.132599 F\n",
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"formula_full": "Li4 Mn4 O4 F8",
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},
{
"id": "jvasp-112612",
"created_at": "2022-09-04T14:38:41.802392Z",
"updated_at": "2022-09-04T14:38:41.802410Z",
"structure_string": "Zr1 Ti4 Pb5 O15\n1.0\n14.242885 0.001892 0.000000\n-13.148967 5.473978 0.000000\n0.000000 0.000000 4.288694\nZr Ti Pb O\n1 4 5 15\ndirect\n0.500000 0.500000 0.547537 Zr\n0.102502 0.897498 0.535671 Ti\n0.897497 0.102502 0.535671 Ti\n0.299037 0.700963 0.537347 Ti\n0.700962 0.299037 0.537347 Ti\n0.603006 0.396993 0.995569 Pb\n0.000000 0.000000 0.992888 Pb\n0.396993 0.603006 0.995569 Pb\n0.799565 0.200434 0.996938 Pb\n0.200434 0.799566 0.996938 Pb\n0.299625 0.700375 0.122176 O\n0.896837 0.103162 0.120856 O\n0.700374 0.299625 0.122176 O\n0.293027 0.187233 0.620643 O\n0.899758 0.596659 0.624215 O\n0.100241 0.403341 0.624215 O\n0.000000 0.500000 0.621406 O\n0.500000 -0.000000 0.621406 O\n0.187233 0.293027 0.620643 O\n0.812766 0.706973 0.620643 O\n0.103163 0.896838 0.120856 O\n0.596659 0.899759 0.624215 O\n0.403341 0.100241 0.624215 O\n0.706973 0.812767 0.620643 O\n0.500000 0.500000 0.081701 O\n",
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},
{
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"created_at": "2022-09-04T14:38:47.694725Z",
"updated_at": "2022-09-04T14:38:47.694748Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.924394 0.000020 -0.000023\n-0.000021 6.358216 0.000738\n0.000047 -0.001065 9.388737\nLi Mn P O\n4 4 4 16\ndirect\n0.018583 0.250012 0.666337 Li\n0.481418 0.249999 0.166337 Li\n0.981415 0.750001 0.333660 Li\n0.518585 0.749989 0.833660 Li\n0.999979 0.500017 0.000010 Mn\n0.499980 0.499978 0.499986 Mn\n0.000013 0.000016 0.999989 Mn\n0.500028 0.999977 0.500014 Mn\n0.478455 0.750004 0.179521 P\n0.021546 0.750005 0.679521 P\n0.521537 0.249997 0.820480 P\n0.978463 0.249995 0.320480 P\n0.151719 0.548530 0.618771 O\n0.348286 0.548531 0.118770 O\n0.651706 0.451471 0.881232 O\n0.848298 0.451469 0.381234 O\n0.651699 0.048520 0.881232 O\n0.848297 0.048521 0.381230 O\n0.789044 0.750002 0.144499 O\n0.583719 0.249999 0.655040 O\n0.210946 0.250001 0.855499 O\n0.289054 0.249998 0.355498 O\n0.083717 0.750002 0.844962 O\n0.416284 0.750000 0.344961 O\n0.348284 0.951480 0.118774 O\n0.916281 0.250000 0.155041 O\n0.710954 0.750000 0.644499 O\n0.151712 0.951481 0.618772 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
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{
"id": "jvasp-103496",
"created_at": "2022-09-04T14:38:39.880559Z",
"updated_at": "2022-09-04T14:38:39.880626Z",
"structure_string": "Cr3 Fe3 Si1 As2\n1.0\n6.013255 -0.000000 0.000000\n-3.006627 5.207633 -0.000000\n0.000000 -0.000000 3.636886\nCr Fe Si As\n3 3 1 2\ndirect\n0.411389 0.411388 0.500001 Cr\n0.588612 0.000000 0.500001 Cr\n-0.000000 0.588611 0.500001 Cr\n0.758246 0.758246 0.000000 Fe\n0.241754 0.000000 0.000000 Fe\n-0.000000 0.241754 0.000000 Fe\n0.000000 0.000000 0.500001 Si\n0.666667 0.333333 0.000000 As\n0.333333 0.666667 0.000000 As\n",
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],
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"formula_full": "Cr3 Fe3 Si1 As2",
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{
"id": "jvasp-112209",
"created_at": "2022-09-04T14:38:46.680337Z",
"updated_at": "2022-09-04T14:38:46.680363Z",
"structure_string": "Sn2 H16 C8 F4\n1.0\n4.422193 0.011810 -0.034387\n-1.841858 7.114428 -0.316533\n0.037711 0.011421 8.824541\nSn H C F\n2 16 8 4\ndirect\n0.999492 0.896753 0.008952 Sn\n0.429489 0.580829 0.497564 Sn\n0.122445 0.849096 0.722152 H\n0.815568 0.964535 0.729734 H\n0.379420 0.142233 0.631860 H\n0.334590 0.626133 0.204551 H\n0.648526 0.519195 0.226802 H\n0.240154 0.294817 0.087121 H\n0.945886 0.327358 0.212086 H\n0.487291 0.176271 0.824262 H\n0.049693 0.335527 0.874742 H\n0.306538 0.628634 0.784335 H\n0.613457 0.513227 0.776826 H\n0.780519 0.958488 0.279715 H\n0.094440 0.851539 0.301979 H\n0.483176 0.150311 0.294404 H\n0.188927 0.182856 0.419377 H\n0.941729 0.301439 0.682351 H\n0.048515 0.968488 0.774654 C\n0.284870 0.153951 0.746453 C\n0.405733 0.510688 0.257276 C\n0.237311 0.156695 0.298334 C\n0.144185 0.323772 0.760141 C\n0.380508 0.509226 0.731889 C\n0.023305 0.966977 0.249237 C\n0.191750 0.320974 0.208161 C\n0.527215 0.860448 0.506825 F\n0.901728 0.617137 -0.000288 F\n0.501612 0.896159 0.010141 F\n0.927290 0.581204 0.496345 F\n",
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{
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"created_at": "2022-09-04T14:38:39.893790Z",
"updated_at": "2022-09-04T14:38:39.893814Z",
"structure_string": "Na2 Tb1 Cu1 Cl6\n1.0\n6.250167 0.000000 3.608536\n2.083389 5.892715 3.608536\n-0.000000 -0.000000 7.217072\nTb Na Cu Cl\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750001 0.749999 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Cu\n0.743743 0.256257 0.256258 Cl\n0.256258 0.256257 0.743742 Cl\n0.256258 0.743742 0.743743 Cl\n0.256258 0.743742 0.256258 Cl\n0.743743 0.256257 0.743743 Cl\n0.743743 0.743742 0.256258 Cl\n",
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{
"id": "jvasp-113187",
"created_at": "2022-09-04T14:38:47.205440Z",
"updated_at": "2022-09-04T14:38:47.205461Z",
"structure_string": "K2 Mn2 Se4 O16\n1.0\n5.573246 -0.010728 0.195343\n0.271434 7.767075 0.996730\n-0.015183 0.077099 8.114460\nK Mn Se O\n2 2 4 16\ndirect\n-0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.500001 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.006137 0.207727 0.617040 Se\n0.506138 0.207726 0.117040 Se\n0.993863 0.792273 0.382959 Se\n0.493863 0.792273 0.882960 Se\n0.275313 0.193449 -0.006567 O\n0.775314 0.193448 0.493433 O\n0.493594 0.604405 0.814219 O\n0.993594 0.604405 0.314219 O\n0.506406 0.395594 0.185781 O\n0.006406 0.395594 0.685781 O\n0.502699 0.028559 0.262442 O\n0.233863 0.810410 0.000498 O\n0.497302 0.971440 0.737557 O\n0.997302 0.971440 0.237557 O\n0.224687 0.806551 0.506567 O\n0.733864 0.810409 0.500497 O\n0.766137 0.189590 -0.000498 O\n0.266137 0.189590 0.499502 O\n0.002699 0.028559 0.762443 O\n0.724687 0.806551 0.006567 O\n",
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},
{
"id": "jvasp-113145",
"created_at": "2022-09-04T14:38:45.939063Z",
"updated_at": "2022-09-04T14:38:45.939084Z",
"structure_string": "Li2 V2 C4 O12\n1.0\n4.360818 -0.011224 -1.528288\n-1.570451 6.273819 2.524929\n-0.038539 -0.048239 6.942523\nLi V C O\n2 2 4 12\ndirect\n0.749992 0.082545 0.417449 Li\n0.250009 0.582550 0.917455 Li\n0.500000 0.159794 0.840205 V\n0.000000 0.659801 0.340199 V\n0.121013 0.120398 0.119125 C\n0.621022 0.620398 0.619126 C\n0.378979 0.380874 0.379603 C\n0.878988 0.880876 0.879601 C\n0.904038 0.627987 0.612889 O\n0.404029 0.127988 0.112887 O\n0.595972 0.887114 0.872012 O\n0.095963 0.387110 0.372013 O\n0.512803 0.238338 0.528130 O\n0.026641 0.020416 0.739408 O\n0.987190 0.971870 0.261659 O\n0.487197 0.471870 0.761661 O\n0.973359 0.260593 0.979583 O\n0.526633 0.520419 0.239408 O\n0.012810 0.738341 0.028131 O\n0.473368 0.760592 0.479581 O\n",
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"elements": [
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"volume": 189.86493526772927,
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"formula_full": "Li2 V2 C4 O12",
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{
"id": "jvasp-112661",
"created_at": "2022-09-04T14:38:43.060122Z",
"updated_at": "2022-09-04T14:38:43.060156Z",
"structure_string": "Na2 Pr2 Ti4 O12\n1.0\n5.442199 0.000000 0.000000\n0.000000 5.518242 0.000000\n-0.000000 0.000000 7.722368\nNa Pr Ti O\n2 2 4 12\ndirect\n0.499918 0.773439 0.500000 Na\n0.999919 0.226561 -0.000000 Na\n0.010462 0.293081 0.500000 Pr\n0.510462 0.706918 -0.000000 Pr\n0.511072 0.240886 0.752193 Ti\n0.011072 0.759114 0.252192 Ti\n0.511072 0.240886 0.247808 Ti\n0.011072 0.759114 0.747808 Ti\n0.930935 0.738256 0.500000 O\n0.566937 0.236176 0.500000 O\n0.208071 0.038852 0.713968 O\n0.276732 0.534066 0.284373 O\n0.776732 0.465934 0.215627 O\n0.208071 0.038852 0.286032 O\n0.776732 0.465934 0.784373 O\n0.708071 0.961148 0.213968 O\n0.430935 0.261744 -0.000000 O\n0.276732 0.534066 0.715627 O\n0.708071 0.961148 0.786033 O\n0.066937 0.763824 -0.000000 O\n",
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},
{
"id": "jvasp-112909",
"created_at": "2022-09-04T14:38:43.065565Z",
"updated_at": "2022-09-04T14:38:43.065591Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n4.842628 0.035868 1.109265\n-0.085750 5.592185 2.192526\n-0.023895 0.043129 5.266613\nLi Mn Co O\n4 3 1 8\ndirect\n0.253210 0.889547 0.515208 Li\n0.746791 0.110454 0.484791 Li\n0.251201 0.373316 0.507164 Li\n0.748801 0.626685 0.492835 Li\n-0.000000 0.499999 0.000001 Mn\n0.499203 0.246481 -0.000658 Mn\n0.500796 0.753523 0.000655 Mn\n-0.000000 0.000001 -0.000001 Co\n0.122559 0.679083 0.204156 O\n0.877442 0.320918 0.795842 O\n0.630556 0.954470 0.237046 O\n0.369447 0.045528 0.762956 O\n0.133401 0.203175 0.233934 O\n0.866601 0.796828 0.766064 O\n0.640939 0.458254 0.240445 O\n0.359064 0.541748 0.759554 O\n",
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}
]
}