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{
"id": "jvasp-25017",
"created_at": "2022-09-04T14:37:50.704221Z",
"updated_at": "2022-09-04T14:37:50.704236Z",
"structure_string": "K2 Na2 Pr2 Nb2 O10\n1.0\n5.796073 -0.000000 0.000000\n0.000000 5.796073 -0.000000\n-0.000000 -0.000000 8.315161\nK Na Pr Nb O\n2 2 2 2 10\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.757902 Na\n0.500000 0.000000 0.242098 Na\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.500000 Pr\n0.500000 0.000000 0.745480 Nb\n0.000000 0.500000 0.254520 Nb\n0.768688 0.268688 0.326709 O\n0.500000 0.000000 0.970250 O\n0.000000 0.500000 0.029750 O\n0.768688 0.731312 0.326709 O\n0.231312 0.731312 0.326709 O\n0.231312 0.268688 0.326709 O\n0.268688 0.231312 0.673290 O\n0.731312 0.768688 0.673290 O\n0.268688 0.768688 0.673290 O\n0.731312 0.231312 0.673290 O\n",
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{
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"updated_at": "2022-09-04T14:37:51.453613Z",
"structure_string": "Li4 Ti3 Fe3 Sb2 O16\n1.0\n5.837923 -0.014716 0.024690\n-2.906719 4.980924 0.056835\n-0.042589 -0.027467 10.054503\nLi Ti Fe Sb O\n4 3 3 2 16\ndirect\n0.669851 0.339713 0.899402 Li\n0.991117 0.982284 0.989516 Li\n-0.003398 -0.006800 0.494776 Li\n0.338580 0.677189 0.397189 Li\n0.350158 0.184717 0.214945 Ti\n0.834507 0.184718 0.214941 Ti\n0.176544 0.353083 0.718948 Ti\n0.173970 0.827262 0.722939 Fe\n0.653291 0.827263 0.722940 Fe\n0.819248 0.638536 0.204734 Fe\n0.672217 0.344439 0.508711 Sb\n0.336339 0.672714 0.990804 Sb\n0.158880 0.317806 0.088503 O\n0.150680 0.828559 0.094889 O\n0.337047 0.674086 0.606728 O\n0.484962 0.519203 0.845459 O\n0.034232 0.519201 0.845457 O\n0.846918 0.693830 0.619564 O\n0.988516 0.494500 0.320072 O\n0.513343 0.026729 0.319846 O\n0.842458 0.157690 0.613458 O\n-0.005277 -0.010549 0.811289 O\n-0.005116 -0.010186 0.302170 O\n0.657003 0.314059 0.094456 O\n0.484589 0.969188 0.837676 O\n0.315231 0.157685 0.613460 O\n0.505943 0.494497 0.320073 O\n0.677838 0.828558 0.094893 O\n",
"nsites": 28,
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"formula_full": "Li4 Ti3 Fe3 Sb2 O16",
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{
"id": "jvasp-45178",
"created_at": "2022-09-04T14:37:59.212734Z",
"updated_at": "2022-09-04T14:37:59.212757Z",
"structure_string": "Li6 Fe2 Si2 B2 O14\n1.0\n0.000000 4.995538 0.064010\n6.151458 0.000000 0.000000\n0.000000 -0.744487 -8.241282\nLi Fe Si B O\n6 2 2 2 14\ndirect\n0.237427 0.750000 0.103837 Li\n0.747153 0.002406 0.247948 Li\n0.747153 0.497595 0.247948 Li\n0.252847 0.502406 0.752052 Li\n0.252847 0.997595 0.752052 Li\n0.762573 0.250000 0.896163 Li\n0.200747 0.250000 0.314480 Fe\n0.799253 0.750000 0.685520 Fe\n0.725072 0.250000 0.570985 Si\n0.274927 0.750000 0.429015 Si\n0.292113 0.250000 0.038067 B\n0.707887 0.750000 0.961933 B\n0.519672 0.750000 0.823580 O\n0.818937 0.051555 0.699150 O\n0.818937 0.448445 0.699150 O\n0.396214 0.250000 0.522610 O\n0.130754 0.750000 0.595910 O\n0.869246 0.250000 0.404089 O\n0.636263 0.750000 0.113766 O\n0.181063 0.551555 0.300850 O\n0.181063 0.948446 0.300850 O\n0.480328 0.250000 0.176420 O\n0.032405 0.250000 0.086751 O\n0.967595 0.750000 0.913248 O\n0.603786 0.750000 0.477390 O\n0.363737 0.250000 0.886234 O\n",
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{
"id": "jvasp-36728",
"created_at": "2022-09-04T14:37:59.817276Z",
"updated_at": "2022-09-04T14:37:59.817306Z",
"structure_string": "K2 Ba2 Si2 H2 O8\n1.0\n0.000000 5.850586 -0.003286\n8.093323 0.000000 0.000000\n0.000000 -2.888664 -5.259471\nK Ba Si H O\n2 2 2 2 8\ndirect\n0.372847 0.228962 0.701388 K\n0.627154 0.728961 0.298612 K\n0.016721 0.482768 -0.000126 Ba\n0.983281 0.982768 0.000127 Ba\n0.705056 0.246099 0.378065 Si\n0.294946 0.746099 0.621936 Si\n0.511395 0.009401 0.449690 H\n0.488607 0.509401 0.550310 H\n0.839000 0.245172 0.194283 O\n0.161002 0.745172 0.805717 O\n0.914965 0.229507 0.681296 O\n0.085037 0.729507 0.318704 O\n0.508712 0.404323 0.329673 O\n0.491290 0.904322 0.670327 O\n0.513171 0.070766 0.301185 O\n0.486831 0.570766 0.698815 O\n",
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"density_atomic": 0.06422701343817709,
"volume": 249.11636309231625,
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"formula_full": "K2 Ba2 Si2 H2 O8",
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{
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"created_at": "2022-09-04T14:38:00.759059Z",
"updated_at": "2022-09-04T14:38:00.759084Z",
"structure_string": "Na2 V2 P2 C2 O14\n1.0\n0.000000 5.171873 -0.271637\n6.234166 0.000000 0.000000\n0.000000 0.062932 -8.865331\nNa V P C O\n2 2 2 2 14\ndirect\n0.820169 0.547414 0.214213 Na\n0.179830 0.047413 0.785787 Na\n0.233571 0.226668 0.329972 V\n0.766428 0.726669 0.670028 V\n0.297277 0.734860 0.439547 P\n0.702722 0.234859 0.560454 P\n0.365686 0.258866 0.067465 C\n0.634313 0.758867 0.932535 C\n0.476243 0.764049 0.819299 O\n0.759010 0.436546 0.660130 O\n0.774040 0.043424 0.658336 O\n0.125703 0.749215 0.585950 O\n0.414273 0.233244 0.527639 O\n0.585726 0.733244 0.472361 O\n0.523756 0.264048 0.180701 O\n0.225959 0.543424 0.341665 O\n0.240989 0.936546 0.339870 O\n0.880104 0.752932 0.874010 O\n0.119895 0.252931 0.125991 O\n0.569228 0.754938 0.067862 O\n0.874296 0.249215 0.414050 O\n0.430771 0.254938 0.932139 O\n",
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"formula_full": "Na2 V2 P2 C2 O14",
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{
"id": "jvasp-46819",
"created_at": "2022-09-04T14:38:05.761484Z",
"updated_at": "2022-09-04T14:38:05.761514Z",
"structure_string": "Na4 P2 Ru2 C2 O14\n1.0\n0.000000 5.146624 0.027932\n6.513640 0.000000 0.000000\n0.000000 -0.234163 -9.015051\nNa P Ru C O\n4 2 2 2 14\ndirect\n0.758910 0.989593 0.239895 Na\n0.758910 0.510407 0.239895 Na\n0.241090 0.489593 0.760105 Na\n0.241090 0.010407 0.760105 Na\n0.290520 0.750000 0.417612 P\n0.709480 0.250000 0.582388 P\n0.211373 0.250000 0.343610 Ru\n0.788627 0.750000 0.656390 Ru\n0.289161 0.250000 0.071503 C\n0.710839 0.750000 0.928497 C\n0.522916 0.750000 0.823475 O\n0.797989 0.061271 0.676223 O\n0.797989 0.438729 0.676223 O\n0.160378 0.750000 0.569875 O\n0.407866 0.250000 0.559248 O\n0.592134 0.750000 0.440752 O\n0.058061 0.250000 0.130892 O\n0.202011 0.561271 0.323777 O\n0.202011 0.938729 0.323777 O\n0.477084 0.250000 0.176525 O\n0.941939 0.750000 0.869108 O\n0.670862 0.750000 0.063673 O\n0.839622 0.250000 0.430125 O\n0.329138 0.250000 0.936327 O\n",
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"formula_full": "Na4 P2 Ru2 C2 O14",
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{
"id": "jvasp-46447",
"created_at": "2022-09-04T14:38:06.692272Z",
"updated_at": "2022-09-04T14:38:06.692297Z",
"structure_string": "Na4 V2 B2 P2 O14\n1.0\n0.000000 5.388947 -0.025106\n6.372298 0.000000 0.000000\n0.000000 -0.400814 -9.062595\nNa V B P O\n4 2 2 2 14\ndirect\n0.766774 -0.001218 0.221207 Na\n0.766774 0.501218 0.221207 Na\n0.233227 0.498783 0.778793 Na\n0.233227 0.001218 0.778793 Na\n0.219954 0.250000 0.335332 V\n0.780047 0.750000 0.664667 V\n0.284735 0.250000 0.076459 B\n0.715266 0.750000 0.923541 B\n0.277226 0.750000 0.438733 P\n0.722775 0.250000 0.561267 P\n0.532872 0.750000 0.802094 O\n0.797514 0.054362 0.655112 O\n0.797514 0.445638 0.655112 O\n0.130448 0.750000 0.580686 O\n0.438602 0.250000 0.526820 O\n0.561399 0.750000 0.473180 O\n0.053597 0.250000 0.148386 O\n0.202488 0.554363 0.344888 O\n0.202488 0.945638 0.344888 O\n0.467129 0.250000 0.197906 O\n0.946404 0.750000 0.851614 O\n0.674346 0.750000 0.063840 O\n0.869553 0.250000 0.419314 O\n0.325655 0.250000 0.936160 O\n",
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{
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"created_at": "2022-09-04T14:38:07.197767Z",
"updated_at": "2022-09-04T14:38:07.197791Z",
"structure_string": "Ti1 Mn1 H12 O6 F6\n1.0\n-4.887412 2.821750 3.276923\n-0.000000 -5.643497 3.276923\n4.887413 2.821748 3.276923\nTi Mn H O F\n1 1 12 6 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.217369 0.780050 0.723768 H\n0.723768 0.217368 0.780051 H\n0.975820 0.708834 0.647431 H\n0.647431 0.975821 0.708834 H\n0.352568 0.024177 0.291165 H\n0.219948 0.276229 0.782632 H\n0.276230 0.782632 0.219948 H\n0.780050 0.723770 0.217367 H\n0.782629 0.219949 0.276230 H\n0.291165 0.352567 0.024178 H\n0.708832 0.647431 0.975822 H\n0.024178 0.291165 0.352567 H\n0.233883 0.229076 0.921135 O\n0.078864 0.766118 0.770924 O\n0.770924 0.078863 0.766119 O\n0.229075 0.921137 0.233881 O\n0.766118 0.770924 0.078863 O\n0.921136 0.233882 0.229076 O\n0.450495 0.766470 0.621802 F\n0.378197 0.549504 0.233529 F\n0.549504 0.233530 0.378196 F\n0.766470 0.621802 0.450494 F\n0.233529 0.378196 0.549504 F\n0.621802 0.450495 0.766470 F\n",
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{
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"created_at": "2022-09-04T14:38:12.938922Z",
"updated_at": "2022-09-04T14:38:12.938938Z",
"structure_string": "K1 P1 H2 S1 O3\n1.0\n3.069850 3.158346 -1.073918\n-3.069850 3.158346 1.073918\n-0.010184 0.000000 5.872523\nK P H S O\n1 1 2 1 3\ndirect\n0.156526 0.843475 0.392715 K\n0.654724 0.345278 0.889854 P\n0.167395 0.204020 0.807348 H\n0.795981 0.832606 0.807348 H\n0.608190 0.391811 0.206328 S\n0.896712 0.103289 0.905434 O\n0.346738 0.260431 0.724490 O\n0.739571 0.653263 0.724490 O\n",
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},
{
"id": "jvasp-46456",
"created_at": "2022-09-04T14:38:12.786772Z",
"updated_at": "2022-09-04T14:38:12.786804Z",
"structure_string": "Li6 V2 B2 P2 O14\n1.0\n0.000000 5.007745 0.024967\n6.334768 0.000000 0.000000\n0.000000 -0.858802 -8.343326\nLi V B P O\n6 2 2 2 14\ndirect\n0.227596 0.750000 0.095088 Li\n0.734365 -0.003387 0.243168 Li\n0.734365 0.503387 0.243168 Li\n0.265637 0.496613 0.756832 Li\n0.265637 0.003387 0.756832 Li\n0.772406 0.250000 0.904912 Li\n0.210352 0.250000 0.316774 V\n0.789650 0.750000 0.683226 V\n0.696240 0.750000 0.962397 B\n0.303761 0.250000 0.037603 B\n0.266214 0.750000 0.418625 P\n0.733787 0.250000 0.581375 P\n0.504817 0.750000 0.824660 O\n0.830378 0.061186 0.691919 O\n0.830378 0.438814 0.691919 O\n0.424919 0.250000 0.544389 O\n0.136687 0.750000 0.576204 O\n0.863314 0.250000 0.423796 O\n0.621194 0.750000 0.112554 O\n0.169624 0.561186 0.308081 O\n0.169624 0.938814 0.308081 O\n0.495185 0.250000 0.175340 O\n0.043110 0.250000 0.080390 O\n0.956892 0.750000 0.919610 O\n0.575083 0.750000 0.455611 O\n0.378808 0.250000 0.887446 O\n",
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{
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"created_at": "2022-09-04T14:38:13.535934Z",
"updated_at": "2022-09-04T14:38:13.535960Z",
"structure_string": "Li4 Ti3 V3 Cr2 O16\n1.0\n5.830139 -0.000792 0.000540\n-2.914414 5.053909 0.002804\n-0.000963 -0.016588 9.521066\nLi Ti V Cr O\n4 3 3 2 16\ndirect\n0.669004 0.338023 0.893798 Li\n0.996468 0.992963 0.993911 Li\n-0.001945 -0.003875 0.498044 Li\n0.335061 0.670157 0.394016 Li\n0.340722 0.175861 0.215787 Ti\n0.835037 0.175783 0.215799 Ti\n0.166446 0.332904 0.717526 Ti\n0.650719 0.829839 0.709809 V\n0.179101 0.829837 0.709810 V\n0.830960 0.661887 0.208741 V\n0.669518 0.339053 0.487480 Cr\n0.334491 0.669004 0.984106 Cr\n0.164793 0.329619 0.100445 O\n0.163555 0.832284 0.103053 O\n0.328485 0.656985 0.596596 O\n0.479082 0.519627 0.840998 O\n0.040527 0.519630 0.841000 O\n0.835915 0.671847 0.604198 O\n0.962743 0.483419 0.340873 O\n0.521343 0.042718 0.340681 O\n0.832177 0.165901 0.601341 O\n-0.003481 -0.006938 0.809809 O\n0.001992 0.003993 0.313685 O\n0.661820 0.323647 0.099380 O\n0.482112 0.964242 0.841684 O\n0.333707 0.165900 0.601341 O\n0.520662 0.483431 0.340874 O\n0.668709 0.832264 0.103055 O\n",
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"density_atomic": 0.09981589086952763,
"volume": 280.516456408726,
"volume_molar": 6.033248521391972,
"formula_full": "Li4 Ti3 V3 Cr2 O16",
"formula_reduced": "Li4Ti3V3Cr2O16",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 3.3653431571428567,
"spacegroup": 8
},
{
"id": "jvasp-9465",
"created_at": "2022-09-04T14:38:14.336358Z",
"updated_at": "2022-09-04T14:38:14.336386Z",
"structure_string": "Ba2 Y1 Tl1 Fe2 O7\n1.0\n3.908135 0.000000 0.000000\n0.000000 3.908135 -0.000000\n-0.000000 0.000000 13.025072\nBa Y Tl Fe O\n2 1 1 2 7\ndirect\n0.500001 0.500001 0.201105 Ba\n0.500001 0.500001 0.798837 Ba\n0.500001 0.500001 0.500008 Y\n0.000000 0.000000 -0.000045 Tl\n0.000000 0.000000 0.361062 Fe\n0.000000 0.000000 0.638959 Fe\n0.000000 0.000000 0.215650 O\n0.500001 0.000000 0.391940 O\n0.000000 0.500001 0.391940 O\n0.000000 0.500001 0.608108 O\n0.500001 0.500001 -0.000029 O\n0.500001 0.000000 0.608108 O\n0.000000 0.000000 0.784381 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Tl",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Tl-Y",
"density": 6.607718275501593,
"density_atomic": 0.06534676686927694,
"volume": 198.93868698976146,
"volume_molar": 9.215667505091725,
"formula_full": "Ba2 Y1 Tl1 Fe2 O7",
"formula_reduced": "Ba2YTlFe2O7",
"formula_anonymous": "ABC2D2E7",
"energy_above_hull": 2.239873499230769,
"spacegroup": 123
}
]
}