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{
"id": "jvasp-48908",
"created_at": "2022-09-04T14:35:44.024732Z",
"updated_at": "2022-09-04T14:35:44.024757Z",
"structure_string": "Li4 Ni2 O4 F2\n1.0\n1.439097 -2.492588 0.000000\n1.439097 2.492588 -0.000000\n0.000000 -0.000000 14.032300\nLi Ni O F\n4 2 4 2\ndirect\n-0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.333334 0.666668 0.163993 Li\n0.666668 0.333334 0.836007 Li\n0.333334 0.666668 0.667480 Ni\n0.666668 0.333334 0.332520 Ni\n-0.000000 0.000000 0.742342 O\n0.333334 0.666668 0.407764 O\n-0.000000 0.000000 0.257658 O\n0.666668 0.333334 0.592236 O\n0.333334 0.666668 0.917755 F\n0.666668 0.333334 0.082245 F\n",
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{
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"structure_string": "Ce1 Hf1 Mg6\n1.0\n6.629792 -0.072806 0.000000\n-3.377948 5.705165 0.000000\n0.000000 0.000000 5.034253\nCe Hf Mg\n1 1 6\ndirect\n0.189952 0.310048 0.250000 Ce\n0.314110 0.185890 0.750000 Hf\n0.184166 0.832052 0.250000 Mg\n0.667948 0.315834 0.250000 Mg\n0.667336 0.832664 0.250000 Mg\n0.327843 0.678794 0.750000 Mg\n0.821206 0.172156 0.750000 Mg\n0.827437 0.672562 0.750000 Mg\n",
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{
"id": "jvasp-68900",
"created_at": "2022-09-04T14:36:01.137254Z",
"updated_at": "2022-09-04T14:36:01.137271Z",
"structure_string": "Sr1 Zr1 Be2\n1.0\n3.426698 0.000000 -0.000000\n0.000000 3.426698 0.000000\n0.000000 0.000000 6.828869\nSr Zr Be\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.673866 Be\n0.000000 0.000000 0.326134 Be\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.0498838020892686,
"volume": 80.18634972614711,
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},
{
"id": "jvasp-10352",
"created_at": "2022-09-04T14:37:28.719258Z",
"updated_at": "2022-09-04T14:37:28.719281Z",
"structure_string": "Zn2 Cr4 O10\n1.0\n3.583366 0.000000 0.000000\n-1.791683 4.995542 -0.000000\n0.000000 0.000000 11.349427\nZn Cr O\n2 4 10\ndirect\n0.911723 0.823441 0.750000 Zn\n0.088280 0.176559 0.250000 Zn\n0.212884 0.425767 0.597412 Cr\n0.787119 0.574233 0.402588 Cr\n0.787119 0.574233 0.097413 Cr\n0.212884 0.425767 0.902589 Cr\n0.695589 0.391175 0.250000 O\n0.304414 0.608826 0.750000 O\n0.227906 0.455810 0.073898 O\n0.772098 0.544191 0.926102 O\n0.772098 0.544191 0.573898 O\n0.227906 0.455810 0.426101 O\n0.049485 0.098970 0.626378 O\n0.950516 0.901028 0.373622 O\n0.049485 0.098970 0.873622 O\n0.950516 0.901028 0.126379 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 203.16445108200418,
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"formula_full": "Zn2 Cr4 O10",
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{
"id": "jvasp-65169",
"created_at": "2022-09-04T14:36:15.476023Z",
"updated_at": "2022-09-04T14:36:15.476033Z",
"structure_string": "Y1 Be1 Br4\n1.0\n-0.000000 4.397394 4.397394\n4.397394 0.000000 4.397394\n4.397394 4.397394 0.000000\nY Be Br\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Y\n0.000000 0.000000 0.000000 Be\n0.125774 0.624741 0.624741 Br\n0.624741 0.624741 0.624741 Br\n0.624741 0.125774 0.624741 Br\n0.624741 0.624741 0.125774 Br\n",
"nsites": 6,
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"elements": [
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"volume": 170.06546629323452,
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"formula_full": "Y1 Be1 Br4",
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{
"id": "jvasp-64228",
"created_at": "2022-09-04T14:36:18.955381Z",
"updated_at": "2022-09-04T14:36:18.955413Z",
"structure_string": "Ba4 Sc1 Zn1\n1.0\n-0.000000 5.121536 5.121536\n5.121536 0.000000 5.121536\n5.121536 5.121536 0.000000\nBa Sc Zn\n4 1 1\ndirect\n0.124739 0.625088 0.625088 Ba\n0.625088 0.625088 0.625088 Ba\n0.625088 0.124739 0.625088 Ba\n0.625088 0.625088 0.124739 Ba\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 6,
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"volume": 268.67712039522087,
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"formula_full": "Ba4 Sc1 Zn1",
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"spacegroup": 216
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{
"id": "jvasp-96077",
"created_at": "2022-09-04T14:36:07.481732Z",
"updated_at": "2022-09-04T14:36:07.481772Z",
"structure_string": "K12 Pb4 O10\n1.0\n6.357996 -0.020753 0.664292\n0.109437 7.470440 1.471097\n-0.008186 -0.025274 12.495587\nK Pb O\n12 4 10\ndirect\n0.781015 0.701710 0.124766 K\n0.588796 0.867219 0.625940 K\n0.411204 0.132782 0.374060 K\n0.218985 0.298291 0.875234 K\n0.435440 0.609904 0.364773 K\n0.564561 0.390096 0.635228 K\n0.920242 0.407940 0.384289 K\n0.079759 0.592060 0.615711 K\n0.315826 0.950149 0.122717 K\n0.684174 0.049852 0.877283 K\n0.304481 0.484735 0.123597 K\n0.695519 0.515266 0.876403 K\n0.915370 0.873001 0.355346 Pb\n0.237098 0.788747 0.865368 Pb\n0.762903 0.211254 0.134632 Pb\n0.084631 0.127000 0.644655 Pb\n0.646288 0.946705 0.244271 O\n0.353712 0.053296 0.755729 O\n0.516236 0.243799 0.024111 O\n0.483764 0.756202 0.975889 O\n0.746163 0.673840 0.480771 O\n0.253837 0.326161 0.519229 O\n0.622256 0.385212 0.242835 O\n0.377745 0.614789 0.757165 O\n0.084016 0.693395 0.258013 O\n0.915984 0.306606 0.741987 O\n",
"nsites": 26,
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"elements": [
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"density": 4.077119194249213,
"density_atomic": 0.04378526661801967,
"volume": 593.8070499107065,
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"formula_full": "K12 Pb4 O10",
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"formula_anonymous": "A2B5C6",
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{
"id": "jvasp-22604",
"created_at": "2022-09-04T14:36:36.979884Z",
"updated_at": "2022-09-04T14:36:36.979908Z",
"structure_string": "Cr4 F10\n1.0\n4.735514 -0.290811 1.983051\n-0.705039 4.691757 1.983051\n-0.136611 -0.149167 7.228574\nCr F\n4 10\ndirect\n0.000000 -0.000000 0.500000 Cr\n0.499999 0.500000 -0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.688706 0.185634 0.547175 F\n0.314366 0.811293 0.952824 F\n0.311293 0.814367 0.452824 F\n0.685633 0.188707 0.047175 F\n0.161389 0.338611 0.750000 F\n0.838610 0.661389 0.250000 F\n0.872882 0.820404 0.841283 F\n0.679596 0.627118 0.658716 F\n0.127118 0.179596 0.158716 F\n0.320403 0.372882 0.341283 F\n",
"nsites": 14,
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"elements": [
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"density": 4.0772424068781445,
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"volume": 162.08065713599254,
"volume_molar": 6.971946655330326,
"formula_full": "Cr4 F10",
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"spacegroup": 15
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{
"id": "jvasp-58362",
"created_at": "2022-09-04T14:36:39.261664Z",
"updated_at": "2022-09-04T14:36:39.261689Z",
"structure_string": "Nd1 Al3 B4 O12\n1.0\n5.773030 -0.003831 -1.467945\n-1.887029 5.455916 -1.467945\n-0.002730 -0.003831 5.956739\nNd Al B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.556147 0.443854 Al\n0.443854 0.000000 0.556146 Al\n0.556146 0.443854 -0.000001 Al\n0.058501 0.500001 0.941499 B\n0.500000 0.500001 0.499999 B\n0.941499 0.058501 0.499999 B\n0.500000 0.941500 0.058500 B\n0.774153 0.027788 0.620819 O\n0.620819 0.774154 0.027786 O\n0.027788 0.620820 0.774153 O\n0.351603 0.648398 0.499999 O\n0.648397 0.500001 0.351602 O\n0.089938 0.910063 0.499999 O\n0.500000 0.089938 0.910062 O\n0.910062 0.500001 0.089937 O\n0.972213 0.225848 0.379180 O\n0.379181 0.972213 0.225846 O\n0.225847 0.379181 0.972212 O\n0.500000 0.351604 0.648396 O\n",
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"formula_full": "Nd1 Al3 B4 O12",
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{
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"created_at": "2022-09-04T14:38:04.082456Z",
"updated_at": "2022-09-04T14:38:04.082485Z",
"structure_string": "Mn6 O2 F10\n1.0\n4.816929 0.108846 -0.000000\n0.108846 4.816929 0.000000\n0.000000 -0.000000 9.686408\nMn O F\n6 2 10\ndirect\n0.015724 0.984277 0.011490 Mn\n0.016253 0.983749 0.333333 Mn\n0.015724 0.984277 0.655177 Mn\n0.514295 0.485706 0.833333 Mn\n0.478961 0.521040 0.169746 Mn\n0.478961 0.521040 0.496921 Mn\n0.189040 0.810961 0.175618 O\n0.189040 0.810961 0.491049 O\n0.791359 0.208642 0.178477 F\n0.698649 0.694112 0.665050 F\n0.687143 0.705162 0.333333 F\n0.698649 0.694112 0.001617 F\n0.204130 0.795871 0.833333 F\n0.294839 0.312858 0.333333 F\n0.305889 0.301352 0.001617 F\n0.791359 0.208642 0.488191 F\n0.305889 0.301352 0.665050 F\n0.824107 0.175894 0.833333 F\n",
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"formula_full": "Mn6 O2 F10",
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{
"id": "jvasp-112753",
"created_at": "2022-09-04T14:38:43.370194Z",
"updated_at": "2022-09-04T14:38:43.370231Z",
"structure_string": "Mg8 Fe2 O10\n1.0\n2.982015 0.000092 -0.000241\n-0.000507 12.337891 -1.615350\n0.000432 -0.045351 5.165055\nMg Fe O\n8 2 10\ndirect\n-0.000002 0.202894 0.401009 Mg\n0.499996 0.202890 0.900999 Mg\n-0.000001 0.797108 0.598989 Mg\n0.499996 0.797106 0.098989 Mg\n0.500001 0.401001 0.300352 Mg\n0.000002 0.401000 0.800343 Mg\n0.500001 0.598998 0.699658 Mg\n0.000002 0.599001 0.199670 Mg\n0.000004 -0.000001 0.000014 Fe\n0.499988 0.000000 0.499971 Fe\n0.499999 0.302050 0.600721 O\n0.000002 0.500000 0.500007 O\n0.500002 0.500001 0.000008 O\n0.499999 0.893018 0.797610 O\n-0.000007 0.893013 0.297607 O\n0.499999 0.106987 0.202380 O\n-0.000006 0.106980 0.702379 O\n0.499999 0.697951 0.399284 O\n-0.000000 0.697951 0.899286 O\n0.000000 0.302050 0.100716 O\n",
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"volume": 189.8130925270817,
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"formula_full": "Mg8 Fe2 O10",
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"spacegroup": 166
},
{
"id": "jvasp-9519",
"created_at": "2022-09-04T14:37:19.130169Z",
"updated_at": "2022-09-04T14:37:19.130197Z",
"structure_string": "Mg2 Si2 Ni2 O10\n1.0\n4.978610 -0.295159 0.155775\n-1.553098 5.162724 -0.038385\n-1.386975 -2.292177 6.116210\nMg Si Ni O\n2 2 2 10\ndirect\n0.869583 0.720546 0.246794 Mg\n0.136159 0.284098 0.739040 Mg\n0.196966 0.322670 0.236452 Si\n0.808776 0.681979 0.749395 Si\n0.502874 0.002325 0.492926 Ni\n0.502875 0.002330 0.992926 Ni\n0.490473 0.355341 0.142907 O\n0.202439 0.140389 0.401284 O\n0.515269 0.649310 0.842938 O\n0.803304 0.864261 0.584560 O\n0.802438 0.373114 0.615706 O\n0.092128 0.793900 0.970175 O\n0.203305 0.631538 0.370138 O\n0.913614 0.210743 0.015670 O\n0.374609 0.050729 0.740170 O\n0.631140 0.953925 0.245679 O\n",
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"formula_full": "Mg2 Si2 Ni2 O10",
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}
]
}