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{
"id": "jvasp-40422",
"created_at": "2022-09-04T14:37:48.291363Z",
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"structure_string": "K2 Y2 Si2 S8\n1.0\n0.000000 6.398444 -0.019695\n6.591049 0.000000 0.000000\n0.000000 -2.649828 -8.091114\nK Y Si S\n2 2 2 8\ndirect\n0.730603 0.979211 0.935228 K\n0.269396 0.479211 0.064771 K\n0.230228 0.497696 0.551004 Y\n0.769771 0.997696 0.448995 Y\n0.781776 0.462268 0.678927 Si\n0.218223 0.962268 0.321072 Si\n0.585104 0.462754 0.837330 S\n0.024208 0.227259 0.724647 S\n0.981841 0.728780 0.706828 S\n0.420897 0.909034 0.568989 S\n0.579102 0.409034 0.431010 S\n0.018157 0.228780 0.293171 S\n0.975791 0.727259 0.275352 S\n0.414895 0.962754 0.162669 S\n",
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{
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"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.788244 -0.000000 0.000000\n-0.000000 5.866226 0.000000\n0.000000 0.000000 10.123990\nLi Fe Si O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.990234 0.250000 0.726231 Fe\n0.509765 0.250000 0.226231 Fe\n0.490234 0.750000 0.773769 Fe\n0.009766 0.750000 0.273769 Fe\n0.059366 0.250000 0.407104 Si\n0.440633 0.250000 0.907104 Si\n0.559366 0.750000 0.092896 Si\n0.940633 0.750000 0.592896 Si\n0.215764 0.033470 0.329936 O\n0.215764 0.466530 0.329936 O\n0.284235 0.033470 0.829936 O\n0.284235 0.466530 0.829936 O\n0.279288 0.750000 0.600085 O\n0.810111 0.750000 0.442458 O\n0.189888 0.250000 0.557542 O\n0.779287 0.250000 0.899915 O\n0.784235 0.533470 0.670064 O\n0.784235 0.966531 0.670064 O\n0.715764 0.533470 0.170064 O\n0.715764 0.966531 0.170064 O\n0.220712 0.750000 0.100085 O\n0.310112 0.250000 0.057542 O\n0.720712 0.250000 0.399915 O\n0.689888 0.750000 0.942458 O\n",
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{
"id": "jvasp-48234",
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"updated_at": "2022-09-04T14:37:40.707378Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n4.737054 0.000000 0.000000\n0.000000 5.707988 0.000000\n0.000000 0.000000 10.074709\nLi Cr Si O\n4 4 4 16\ndirect\n-0.000012 0.256415 0.500080 Li\n0.500011 0.256415 0.000080 Li\n0.499988 0.756415 0.999920 Li\n0.000012 0.756415 0.499920 Li\n0.001876 0.006551 0.231961 Cr\n0.498123 0.006551 0.731961 Cr\n0.501876 0.506551 0.268039 Cr\n-0.001876 0.506551 0.768039 Cr\n0.941225 0.006549 0.907926 Si\n0.558774 0.006549 0.407926 Si\n0.441225 0.506549 0.592074 Si\n0.058774 0.506549 0.092074 Si\n0.777582 0.226776 0.828002 O\n0.782657 0.506536 0.598883 O\n0.717341 0.506536 0.098883 O\n0.722416 0.226776 0.328002 O\n0.722433 0.786312 0.328011 O\n0.690134 0.006554 0.558081 O\n0.309865 0.506554 0.441919 O\n0.222433 0.286312 0.171989 O\n0.277583 0.726776 0.671998 O\n0.282658 0.006536 0.901117 O\n0.217342 0.006536 0.401117 O\n0.222417 0.726776 0.171998 O\n0.777566 0.786312 0.828011 O\n0.190135 0.506554 0.941920 O\n0.277566 0.286312 0.671989 O\n0.809865 0.006554 0.058081 O\n",
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{
"id": "jvasp-24321",
"created_at": "2022-09-04T14:37:36.167222Z",
"updated_at": "2022-09-04T14:37:36.167240Z",
"structure_string": "Na2 P2 Pd2 S8\n1.0\n6.452113 -0.000000 -3.309230\n-1.697273 6.224871 -3.309230\n0.060092 0.078670 8.061726\nNa P Pd S\n2 2 2 8\ndirect\n0.750000 0.750000 0.500000 Na\n0.250000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.500000 0.000000 -0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.706028 0.206028 0.717619 S\n0.988410 0.488410 0.282381 S\n0.206028 0.011590 0.717620 S\n0.511590 0.706028 0.717619 S\n0.293972 0.793972 0.282381 S\n0.793972 0.988410 0.282381 S\n0.488410 0.293972 0.282381 S\n0.011590 0.511590 0.717620 S\n",
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{
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"created_at": "2022-09-04T14:37:45.782859Z",
"updated_at": "2022-09-04T14:37:45.782877Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n5.769089 0.000000 0.000000\n-0.000000 7.075404 0.000000\n0.000000 0.000000 8.856507\nLi Si Bi O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.903525 0.750000 0.686694 Si\n0.596475 0.750000 0.186694 Si\n0.403525 0.250000 0.813307 Si\n0.096475 0.250000 0.313307 Si\n0.132649 0.750000 0.338226 Bi\n0.367351 0.750000 0.838226 Bi\n0.632649 0.250000 0.161774 Bi\n0.867352 0.250000 0.661775 Bi\n0.250673 0.436524 0.355633 O\n0.250673 0.063476 0.355633 O\n0.249328 0.063476 0.855633 O\n0.249328 0.436524 0.855633 O\n0.161725 0.750000 0.598739 O\n0.515967 0.750000 0.367356 O\n0.484033 0.250000 0.632645 O\n0.661725 0.250000 0.901261 O\n0.749328 0.563475 0.644368 O\n0.749328 0.936524 0.644368 O\n0.750673 0.563475 0.144368 O\n0.750673 0.936524 0.144368 O\n0.984033 0.750000 0.867356 O\n0.015967 0.250000 0.132645 O\n0.838275 0.250000 0.401261 O\n0.338275 0.750000 0.098739 O\n",
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{
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"created_at": "2022-09-04T14:37:54.091286Z",
"updated_at": "2022-09-04T14:37:54.091318Z",
"structure_string": "Nb1 Tl1 Br4 O1\n1.0\n4.014914 0.000000 0.000000\n-2.007457 6.237289 -2.010723\n0.000000 0.026236 7.712990\nNb Tl Br O\n1 1 4 1\ndirect\n0.548272 0.000000 0.500000 Nb\n-0.002553 0.000000 0.000000 Tl\n0.635726 0.294643 0.808902 Br\n0.345145 0.713945 0.663887 Br\n0.341084 0.705358 0.191099 Br\n0.631200 0.286056 0.336114 Br\n0.000423 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:37:53.010182Z",
"updated_at": "2022-09-04T14:37:53.010213Z",
"structure_string": "Na4 Cu4 P4 O16\n1.0\n4.822789 0.000000 0.000000\n0.000000 7.162010 0.000000\n0.000000 0.000000 9.757818\nNa Cu P O\n4 4 4 16\ndirect\n0.987213 0.726945 0.811078 Na\n0.512787 0.273055 0.311078 Na\n0.012787 0.226945 0.688922 Na\n0.487213 0.773055 0.188922 Na\n0.494072 0.438582 0.955279 Cu\n-0.005928 0.061418 0.044721 Cu\n0.505928 0.938582 0.544721 Cu\n0.005928 0.561418 0.455279 Cu\n0.432950 0.022108 0.866866 P\n0.567050 0.522108 0.633135 P\n0.932950 0.477892 0.133135 P\n0.067050 0.977892 0.366865 P\n0.707304 0.388334 0.527423 O\n0.701289 0.718392 0.604891 O\n0.329346 0.960845 0.723250 O\n0.170654 0.039155 0.223250 O\n0.247921 0.520104 0.624451 O\n0.252079 0.479896 0.124451 O\n0.201289 0.781608 0.395109 O\n0.747921 0.979896 0.375549 O\n0.670654 0.460845 0.776750 O\n0.207304 0.111666 0.472577 O\n0.792696 0.611666 0.027423 O\n0.752079 0.020104 0.875549 O\n0.798712 0.281608 0.104891 O\n0.829346 0.539155 0.276750 O\n0.298711 0.218392 0.895109 O\n0.292696 0.888334 0.972577 O\n",
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{
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"structure_string": "V2 Ag2 Hg2 O8\n1.0\n5.495281 0.000000 -0.000000\n-2.747641 5.196334 -0.579799\n-0.000000 -0.249096 7.153845\nV Ag Hg O\n2 2 2 8\ndirect\n0.316807 0.625332 0.771815 V\n0.691474 0.374666 0.228185 V\n0.355414 0.729206 0.283648 Ag\n0.626207 0.270792 0.716353 Ag\n0.006142 -0.000000 0.000000 Hg\n0.965756 -0.000000 0.500000 Hg\n0.226112 0.732140 0.980035 O\n0.493971 0.267859 0.019965 O\n0.494974 0.235844 0.405924 O\n0.259130 0.764155 0.594077 O\n0.082671 0.276752 0.735239 O\n0.805918 0.723246 0.264762 O\n0.957134 0.289250 0.216870 O\n0.667884 0.710749 0.783131 O\n",
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{
"id": "jvasp-40686",
"created_at": "2022-09-04T14:38:00.856572Z",
"updated_at": "2022-09-04T14:38:00.856603Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.966677 0.000000 0.000000\n0.000000 6.057352 0.000000\n0.000000 0.000000 11.024893\nLi Fe Si O\n4 4 4 16\ndirect\n0.755735 0.991102 0.167958 Li\n0.255734 0.491102 0.332042 Li\n0.755735 0.508897 0.667958 Li\n0.255734 0.008898 0.832042 Li\n0.255822 0.740829 0.082699 Fe\n0.755822 0.240830 0.417301 Fe\n0.255822 0.759170 0.582699 Fe\n0.755822 0.259170 0.917301 Fe\n0.751305 0.757666 0.913733 Si\n0.251304 0.257666 0.586266 Si\n0.751305 0.742333 0.413733 Si\n0.251304 0.242334 0.086266 Si\n0.832696 0.531787 0.838931 O\n0.858774 0.984406 0.845369 O\n0.358773 0.484406 0.654630 O\n0.332696 0.031787 0.661068 O\n0.920611 0.269797 0.571102 O\n0.882702 0.745962 0.552181 O\n0.382702 0.254038 0.447818 O\n0.920611 0.230202 0.071102 O\n0.832696 0.968212 0.338931 O\n0.858774 0.515594 0.345370 O\n0.358773 0.015594 0.154630 O\n0.332696 0.468213 0.161069 O\n0.420611 0.769797 0.928897 O\n0.882702 0.754037 0.052182 O\n0.420611 0.730202 0.428898 O\n0.382702 0.245962 0.947818 O\n",
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{
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"created_at": "2022-09-04T14:37:46.986544Z",
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"structure_string": "K2 Al2 Si2 O8\n1.0\n5.180137 -0.000000 -0.000000\n-2.590068 4.486131 -0.000000\n-0.000000 0.000000 8.835129\nK Al Si O\n2 2 2 8\ndirect\n0.000000 0.000000 0.752241 K\n0.000000 0.000000 0.252241 K\n0.333333 0.666667 0.059350 Al\n0.666667 0.333333 0.559350 Al\n0.666667 0.333333 0.942054 Si\n0.333333 0.666667 0.442054 Si\n0.666667 0.333333 0.757308 O\n0.333333 0.666667 0.257308 O\n0.372794 0.387673 0.500016 O\n0.612327 0.985121 0.500016 O\n0.014878 0.627206 0.500016 O\n0.387673 0.372794 0.000016 O\n0.627206 0.014879 0.000016 O\n0.985122 0.612327 0.000016 O\n",
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{
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"created_at": "2022-09-04T14:37:54.441162Z",
"updated_at": "2022-09-04T14:37:54.441179Z",
"structure_string": "Tb4 Mo4 O16 F4\n1.0\n0.000000 5.235182 0.002834\n12.351005 0.000000 0.000000\n0.000000 -2.622575 -6.174311\nTb Mo O F\n4 4 16 4\ndirect\n0.638780 0.551344 0.299900 Tb\n0.361220 0.448657 0.700100 Tb\n0.638781 0.948657 0.799900 Tb\n0.361220 0.051343 0.200100 Tb\n0.076504 0.143830 0.628894 Mo\n0.076503 0.356170 0.128894 Mo\n0.923497 0.856171 0.371106 Mo\n0.923497 0.643830 0.871106 Mo\n0.306440 0.434173 0.038311 O\n0.238340 0.654297 0.092491 O\n0.189756 0.276953 0.706194 O\n0.693560 0.934173 0.461690 O\n0.995129 0.930559 0.164342 O\n0.995130 0.569441 0.664342 O\n0.238340 0.845704 0.592491 O\n0.693560 0.565827 0.961690 O\n0.810245 0.723048 0.293806 O\n0.761660 0.154297 0.407510 O\n0.189755 0.223048 0.206195 O\n0.810245 0.776953 0.793806 O\n0.306441 0.065827 0.538311 O\n0.761661 0.345704 0.907509 O\n0.004871 0.430559 0.335659 O\n0.004871 0.069441 0.835659 O\n0.451652 0.900276 0.036116 F\n0.548348 0.400276 0.463884 F\n0.548349 0.099724 0.963884 F\n0.451653 0.599724 0.536116 F\n",
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{
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"created_at": "2022-09-04T14:37:52.882432Z",
"updated_at": "2022-09-04T14:37:52.882447Z",
"structure_string": "In1 Cu1 Sn1 Se4\n1.0\n5.286043 0.060963 -4.639820\n-1.044669 5.182146 -4.639820\n-0.049316 -0.060963 7.033331\nIn Cu Sn Se\n1 1 1 4\ndirect\n0.749999 0.250000 0.499999 In\n0.249999 0.750001 0.500000 Cu\n0.500000 0.500000 -0.000000 Sn\n0.640343 0.670883 0.547884 Se\n0.122998 0.092459 0.452115 Se\n0.907540 0.359656 0.030538 Se\n0.329116 0.877003 0.969461 Se\n",
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"formula_reduced": "InCuSnSe4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 0.769043655238095,
"spacegroup": 82
}
]
}