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{
"id": "jvasp-48246",
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"structure_string": "Li4 Fe2 Si1 O7\n1.0\n4.822982 0.050131 -0.028821\n-0.949326 4.764392 -0.005617\n-0.937974 -0.683404 4.769607\nLi Fe Si O\n4 2 1 7\ndirect\n0.077128 0.646626 0.808287 Li\n0.357495 0.223319 0.935754 Li\n0.642505 0.776681 0.064246 Li\n0.922872 0.353374 0.191713 Li\n0.201149 0.927529 0.347790 Fe\n0.798851 0.072471 0.652210 Fe\n0.500000 0.500000 0.500000 Si\n0.302293 0.583253 0.186339 O\n0.000000 0.000000 0.000000 O\n0.160899 0.275592 0.556525 O\n0.439212 0.822934 0.677619 O\n0.560788 0.177066 0.322381 O\n0.839101 0.724408 0.443476 O\n0.697707 0.416747 0.813662 O\n",
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{
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"created_at": "2022-09-04T14:35:51.269299Z",
"updated_at": "2022-09-04T14:35:51.269313Z",
"structure_string": "Ba3 Ca1 Ir2 O9\n1.0\n5.874755 0.000000 -0.000000\n-2.937377 5.087686 0.000000\n0.000000 0.000000 7.211911\nBa Ca Ir O\n3 1 2 9\ndirect\n0.333333 0.666667 0.664016 Ba\n0.000000 0.000000 0.000000 Ba\n0.666666 0.333333 0.335984 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.157781 Ir\n0.666666 0.333333 0.842219 Ir\n0.821722 0.178277 0.684878 O\n0.821722 0.643446 0.684878 O\n0.356554 0.178277 0.684878 O\n0.643445 0.821724 0.315122 O\n0.178277 0.356554 0.315122 O\n0.178277 0.821724 0.315122 O\n0.500000 0.000000 0.000000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:35:58.613806Z",
"updated_at": "2022-09-04T14:35:58.613834Z",
"structure_string": "Ba1 Nd2 Ni1 O5\n1.0\n3.669151 0.000005 -1.073507\n-0.759230 5.315592 -2.595107\n0.021637 0.017209 6.881394\nBa Nd Ni O\n1 2 1 5\ndirect\n0.500001 0.500000 0.000001 Ba\n0.298569 0.798566 0.597135 Nd\n0.701434 0.201433 0.402864 Nd\n0.000000 0.000000 0.000001 Ni\n0.500000 0.000001 0.000001 O\n0.144443 0.901821 0.288879 O\n0.855558 0.098179 0.711120 O\n0.855557 0.612940 0.711117 O\n0.144444 0.387061 0.288883 O\n",
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{
"id": "jvasp-89240",
"created_at": "2022-09-04T14:36:04.814433Z",
"updated_at": "2022-09-04T14:36:04.814453Z",
"structure_string": "Li4 Sc4 Ge4 O16\n1.0\n5.005243 -0.000000 0.000000\n-0.000000 6.015771 0.000000\n0.000000 0.000000 10.716130\nLi Sc Ge O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.995838 0.750000 0.728967 Sc\n0.495838 0.250000 0.771033 Sc\n0.004162 0.250000 0.271033 Sc\n0.504162 0.750000 0.228967 Sc\n0.949863 0.750000 0.411241 Ge\n0.449863 0.250000 0.088759 Ge\n0.050137 0.250000 0.588759 Ge\n0.550136 0.750000 0.911241 Ge\n0.783604 0.972010 0.327423 O\n0.283605 0.027990 0.172577 O\n0.783604 0.527990 0.327423 O\n0.283605 0.472010 0.172577 O\n0.216395 0.027990 0.672577 O\n0.716395 0.972010 0.827423 O\n0.704677 0.750000 0.059696 O\n0.700790 0.250000 0.594907 O\n0.295322 0.250000 0.940304 O\n0.795322 0.750000 0.559696 O\n0.299210 0.750000 0.405093 O\n0.799209 0.250000 0.094907 O\n0.716395 0.527990 0.827423 O\n0.200790 0.750000 0.905093 O\n0.204678 0.250000 0.440304 O\n0.216395 0.472010 0.672577 O\n",
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{
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"created_at": "2022-09-04T14:35:50.991346Z",
"updated_at": "2022-09-04T14:35:50.991368Z",
"structure_string": "Li4 Ti3 V5 O16\n1.0\n5.841251 -0.007233 0.020136\n-2.914424 5.063171 0.014540\n-0.033337 -0.101711 9.539438\nLi Ti V O\n4 3 5 16\ndirect\n0.330511 0.661025 0.105128 Li\n0.005198 0.010484 0.006589 Li\n0.001681 0.003307 0.502152 Li\n0.664933 0.329910 0.604913 Li\n0.164258 0.822954 0.782858 Ti\n0.658631 0.823027 0.782824 Ti\n0.830001 0.659980 0.279222 Ti\n0.346408 0.165526 0.290064 V\n0.819126 0.165513 0.290070 V\n0.661856 0.323746 0.012250 V\n0.169784 0.339594 0.790529 V\n0.329003 0.658017 0.508722 V\n0.335188 0.173639 0.899867 O\n0.671461 0.342902 0.402764 O\n0.959917 0.479610 0.159068 O\n0.519691 0.479614 0.159068 O\n0.166719 0.333425 0.398131 O\n0.837337 0.674737 0.900130 O\n0.481323 0.517968 0.659364 O\n0.480201 0.960458 0.661140 O\n0.665082 0.834708 0.400592 O\n0.001794 0.003582 0.191091 O\n-0.000782 -0.001531 0.686859 O\n0.338984 0.678002 0.900154 O\n0.516741 0.033482 0.158808 O\n0.169643 0.834706 0.400585 O\n0.036603 0.517961 0.659366 O\n0.838412 0.173660 0.899858 O\n",
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{
"id": "jvasp-98568",
"created_at": "2022-09-04T14:35:51.768958Z",
"updated_at": "2022-09-04T14:35:51.768988Z",
"structure_string": "Rb4 Ag2 Au6 I16\n1.0\n7.589619 -0.000000 0.000000\n-3.794810 6.512498 -1.338593\n0.000000 -0.198778 20.985864\nRb Ag Au I\n4 2 6 16\ndirect\n0.734929 0.414380 0.593352 Rb\n0.679451 0.414380 0.093352 Rb\n0.265071 0.585620 0.406648 Rb\n0.320549 0.585620 0.906648 Rb\n0.974411 -0.000000 0.250000 Ag\n0.025589 -0.000000 0.750000 Ag\n-0.000000 -0.000000 0.500000 Au\n0.593973 0.194110 0.302001 Au\n0.406028 0.805890 0.697998 Au\n0.399863 0.805890 0.197999 Au\n0.600137 0.194110 0.802001 Au\n0.000000 0.000000 0.000000 Au\n0.582783 0.644470 0.251598 I\n0.333321 0.098605 0.934987 I\n0.195578 0.942928 0.143089 I\n0.765284 0.098605 0.434987 I\n0.230918 0.395080 0.565824 I\n0.666679 0.901395 0.065013 I\n0.835839 0.604920 0.934176 I\n0.769082 0.604920 0.434176 I\n0.747350 0.942928 0.643089 I\n0.164161 0.395080 0.065824 I\n0.252650 0.057072 0.356911 I\n0.417217 0.355530 0.748402 I\n0.061687 0.644469 0.751598 I\n0.938313 0.355530 0.248402 I\n0.234716 0.901395 0.565012 I\n0.804422 0.057072 0.856911 I\n",
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{
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"structure_string": "Ca4 Zr2 Si8 O24\n1.0\n5.336590 -0.007771 0.000000\n-2.418004 7.032274 0.000000\n0.000000 0.000000 13.760820\nCa Zr Si O\n4 2 8 24\ndirect\n0.000000 0.500000 0.000000 Ca\n0.837842 0.187209 0.250000 Ca\n0.162158 0.812790 0.750000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.435731 0.384198 0.359967 Si\n0.565953 0.179707 0.638403 Si\n0.435731 0.384198 0.140033 Si\n0.434047 0.820292 0.361597 Si\n0.564270 0.615802 0.859967 Si\n0.565953 0.179707 0.861597 Si\n0.564270 0.615802 0.640033 Si\n0.434047 0.820292 0.138403 Si\n0.737779 0.956136 0.120742 O\n0.220000 0.258173 0.437634 O\n0.733045 0.381827 0.133385 O\n0.401464 0.594395 0.372837 O\n0.266956 0.618173 0.633385 O\n0.262221 0.043864 0.620742 O\n0.780001 0.741827 0.562366 O\n0.789715 0.156933 0.934727 O\n0.220000 0.258173 0.062366 O\n0.210286 0.843067 0.434727 O\n0.598537 0.405604 0.627163 O\n0.780001 0.741827 0.937634 O\n0.635568 0.129571 0.750000 O\n0.733045 0.381827 0.366615 O\n0.307834 0.304647 0.250000 O\n0.598537 0.405604 0.872837 O\n0.692167 0.695353 0.750000 O\n0.737779 0.956136 0.379258 O\n0.401464 0.594395 0.127163 O\n0.262221 0.043864 0.879258 O\n0.266956 0.618173 0.866615 O\n0.210286 0.843067 0.065273 O\n0.364433 0.870428 0.250000 O\n0.789715 0.156933 0.565273 O\n",
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{
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"structure_string": "Tb2 Ni2 B2 C2\n1.0\n3.613275 0.000000 0.000000\n-0.000000 3.613275 0.000000\n0.000000 -0.000000 7.529603\nTb Ni B C\n2 2 2 2\ndirect\n0.750001 0.750001 0.832811 Tb\n0.250000 0.250000 0.167189 Tb\n0.750001 0.250000 0.500000 Ni\n0.250000 0.750001 0.500000 Ni\n0.250000 0.250000 0.645467 B\n0.750001 0.750001 0.354532 B\n0.250000 0.250000 0.842710 C\n0.750001 0.750001 0.157289 C\n",
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{
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"updated_at": "2022-09-04T14:36:04.994889Z",
"structure_string": "Na2 Li1 Al1 H6\n1.0\n3.661521 3.661521 -0.000000\n0.000000 3.661521 3.661521\n3.661521 -0.000000 3.661521\nNa Li Al H\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Al\n0.239179 0.760821 0.760821 H\n0.239179 0.239179 0.760821 H\n0.239179 0.760821 0.239179 H\n0.760821 0.239179 0.239179 H\n0.760821 0.760821 0.239179 H\n0.760821 0.239179 0.760821 H\n",
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"structure_string": "Bi2 P8 H2 O24\n1.0\n6.568346 -0.003359 -2.661646\n-3.521165 7.746035 -1.328927\n0.008659 -0.057539 8.873393\nBi P H O\n2 8 2 24\ndirect\n0.093802 0.259303 0.259153 Bi\n0.906199 0.740696 0.740846 Bi\n0.091826 0.393830 0.664194 P\n0.908175 0.606169 0.335805 P\n0.214639 0.198796 0.893907 P\n0.785362 0.801203 0.106092 P\n0.428463 0.872646 0.160043 P\n0.571538 0.127353 0.839956 P\n0.383684 0.711852 0.418336 P\n0.616317 0.288147 0.581663 P\n0.531363 0.151362 0.244083 H\n0.468638 0.848637 0.755916 H\n0.877017 0.421657 0.301327 O\n0.828828 0.262584 0.578206 O\n0.171173 0.737415 0.421793 O\n0.685700 0.458582 0.708524 O\n0.314301 0.541417 0.291475 O\n0.550649 0.759527 0.602681 O\n0.449352 0.240472 0.397318 O\n0.517937 0.133433 0.649977 O\n0.814972 0.197402 0.955204 O\n0.185029 0.802597 0.044795 O\n0.122984 0.578342 0.698672 O\n0.574514 0.065483 0.190222 O\n0.538809 0.764440 0.094318 O\n0.461192 0.235559 0.905681 O\n0.958208 0.963441 0.251006 O\n0.041793 0.036559 0.748993 O\n0.482064 0.866566 0.350022 O\n0.248179 0.213380 0.072851 O\n0.811779 0.633765 0.149835 O\n0.188222 0.366234 0.850164 O\n0.812921 0.676272 0.441383 O\n0.187080 0.323728 0.558616 O\n0.425487 0.934516 0.809777 O\n0.751822 0.786619 0.927148 O\n",
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{
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"created_at": "2022-09-04T14:35:51.014795Z",
"updated_at": "2022-09-04T14:35:51.014811Z",
"structure_string": "K2 Nb2 Cu4 Se8\n1.0\n5.458454 0.000000 -1.645002\n0.000000 7.706184 0.000000\n0.000645 -0.000000 9.880778\nK Nb Cu Se\n2 2 4 8\ndirect\n0.925124 0.750000 0.364627 K\n0.560497 0.250000 0.635373 K\n0.610552 0.250000 0.221816 Nb\n0.388736 0.750000 0.778184 Nb\n0.108461 0.250000 0.217019 Cu\n0.891442 0.750000 0.782982 Cu\n0.480884 0.500000 0.000000 Cu\n0.480884 0.000000 0.000000 Cu\n0.751826 0.250000 0.005756 Se\n0.141034 0.490645 0.781665 Se\n0.535758 0.750000 0.570741 Se\n0.746071 0.750000 0.994245 Se\n0.965016 0.250000 0.429259 Se\n0.141034 0.009355 0.781665 Se\n0.359369 0.990644 0.218335 Se\n0.359369 0.509355 0.218335 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"Nb",
"Cu",
"Se"
],
"chemical_system": "Cu-K-Nb-Se",
"density": 4.593993700672113,
"density_atomic": 0.038495615517954336,
"volume": 415.6317488296195,
"volume_molar": 15.643705598605836,
"formula_full": "K2 Nb2 Cu4 Se8",
"formula_reduced": "KNb(CuSe2)2",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.2595289708333333,
"spacegroup": 40
}
]
}