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{
"id": "jvasp-39058",
"created_at": "2022-09-04T14:38:29.938433Z",
"updated_at": "2022-09-04T14:38:29.938459Z",
"structure_string": "Zn6 Mo4 O18\n1.0\n0.000000 7.817503 0.149818\n7.167960 0.000000 0.000000\n0.000000 -3.774702 -7.508180\nZn Mo O\n6 4 18\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.155863 0.250000 0.798934 Zn\n0.844137 0.750000 0.201066 Zn\n0.341584 0.250000 0.242204 Zn\n0.658416 0.750000 0.757795 Zn\n0.445857 0.750000 0.278204 Mo\n0.554143 0.250000 0.721796 Mo\n0.844869 0.250000 0.302764 Mo\n0.155131 0.750000 0.697236 Mo\n0.569156 0.750000 0.146439 O\n0.884148 0.450547 0.197510 O\n0.115851 0.950547 0.802490 O\n0.115851 0.549453 0.802490 O\n0.884148 0.049453 0.197510 O\n0.618497 0.750000 0.507577 O\n0.381503 0.250000 0.492422 O\n0.430844 0.250000 0.853560 O\n0.993230 0.750000 0.464681 O\n0.293500 0.950854 0.225391 O\n0.293500 0.549146 0.225391 O\n0.706500 0.049146 0.774609 O\n0.104497 0.250000 0.008371 O\n0.006770 0.250000 0.535318 O\n0.393131 0.750000 0.723424 O\n0.606868 0.250000 0.276575 O\n0.706500 0.450854 0.774609 O\n0.895502 0.750000 0.991628 O\n",
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{
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{
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"updated_at": "2022-09-04T14:38:29.891795Z",
"structure_string": "Li4 Ag8 F16\n1.0\n6.158554 -0.000442 -0.003553\n0.001243 7.936709 -0.063225\n0.000113 0.063392 7.939465\nLi Ag F\n4 8 16\ndirect\n0.030359 0.249995 0.250036 Li\n0.524316 0.249983 0.249934 Li\n0.469633 0.750014 0.749965 Li\n0.975685 0.749954 0.750064 Li\n0.250170 0.895039 0.104978 Ag\n0.750291 0.920071 0.419996 Ag\n0.750079 0.580010 0.080033 Ag\n0.250194 0.605023 0.395021 Ag\n0.249849 0.395057 0.895051 Ag\n0.249788 0.105005 0.604979 Ag\n0.749942 0.080042 0.919946 Ag\n0.749681 0.420035 0.580045 Ag\n0.948232 0.516092 0.805718 F\n0.948694 0.805646 0.983902 F\n0.450101 0.804376 0.516559 F\n0.449687 0.695587 0.983325 F\n0.948959 0.694333 0.516184 F\n0.449345 0.516587 0.695548 F\n0.050535 0.483388 0.195636 F\n0.551746 0.016102 0.194265 F\n0.049792 0.304331 0.483468 F\n0.551384 0.305691 0.016128 F\n0.551032 0.194336 0.483787 F\n0.050281 0.195590 0.016657 F\n0.449542 0.983428 0.804358 F\n0.050682 0.016584 0.304449 F\n0.551564 0.483904 0.305634 F\n0.948412 0.983860 0.694389 F\n",
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{
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"structure_string": "Li4 V3 Fe5 O16\n1.0\n5.594040 -0.056416 -0.036986\n2.726034 4.871071 -0.065302\n0.109758 0.016556 9.618277\nLi V Fe O\n4 3 5 16\ndirect\n0.664181 0.665744 0.898044 Li\n0.004205 0.001945 0.994117 Li\n0.009876 -0.001689 0.492655 Li\n0.332412 0.340644 0.390344 Li\n0.809804 0.815796 0.218306 V\n0.170006 0.638383 0.716056 V\n0.643325 0.166073 0.714274 V\n0.338584 0.333812 0.004033 Fe\n0.182235 0.178599 0.710884 Fe\n0.830530 0.348144 0.213358 Fe\n0.661066 0.653121 0.496244 Fe\n0.342187 0.835051 0.211680 Fe\n0.160431 0.677575 0.104996 O\n0.341132 0.335542 0.588222 O\n0.483643 0.031638 0.840622 O\n0.029515 0.484543 0.839931 O\n0.836103 0.830993 0.604011 O\n0.165592 0.163930 0.108669 O\n0.969287 0.522049 0.340487 O\n0.515830 0.527558 0.328930 O\n0.844553 0.318360 0.605885 O\n0.002642 0.001873 0.806314 O\n-0.002892 0.005177 0.306103 O\n0.663769 0.663262 0.094043 O\n0.484526 0.486036 0.831904 O\n0.325731 0.838265 0.605330 O\n0.512430 0.977932 0.336580 O\n0.678997 0.159945 0.105815 O\n",
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{
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"created_at": "2022-09-04T14:38:27.510073Z",
"updated_at": "2022-09-04T14:38:27.510091Z",
"structure_string": "Li4 V4 O4 F16\n1.0\n5.071488 0.019780 -0.133363\n-0.204619 6.961758 -2.783560\n-0.166650 -0.080659 9.541291\nLi V O F\n4 4 4 16\ndirect\n0.056761 0.611565 0.373957 Li\n0.292330 0.645725 0.764151 Li\n0.016824 0.101269 0.383104 Li\n0.511428 0.145031 0.890676 Li\n0.560037 0.942276 0.496471 V\n0.534777 0.455176 0.477949 V\n0.956400 0.559177 0.004870 V\n0.012362 0.054225 0.006451 V\n0.811259 0.363600 0.410190 O\n0.151700 0.247347 0.001494 O\n0.835030 0.756239 0.002733 O\n0.670229 0.734786 0.490472 O\n0.688531 0.379460 0.914943 F\n0.136639 0.057630 0.189078 F\n0.362283 0.243622 0.484456 F\n0.113049 0.468662 0.820801 F\n0.701693 0.144018 0.086330 F\n0.629519 0.549363 0.678333 F\n0.363547 0.447357 0.305901 F\n0.226432 0.872084 0.404369 F\n0.279293 0.892191 0.909072 F\n0.862379 0.558454 0.189230 F\n0.822875 0.964384 0.824797 F\n0.277893 0.638867 0.090437 F\n0.834586 0.109386 0.579852 F\n0.666311 0.949180 0.320303 F\n0.216403 0.617893 0.563591 F\n0.400740 0.042695 0.673508 F\n",
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{
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"structure_string": "Al4 H12 O12\n1.0\n4.750592 0.613161 0.000000\n0.628651 5.049414 0.000000\n0.000000 0.000000 8.706833\nAl H O\n4 12 12\ndirect\n0.029016 0.954581 0.666005 Al\n0.970983 0.545418 0.166005 Al\n0.970983 0.045418 0.333995 Al\n0.029016 0.454582 0.833995 Al\n0.214207 0.624737 0.458535 H\n0.394635 0.726858 0.883422 H\n0.605364 0.773141 0.383422 H\n0.388724 0.271527 0.318996 H\n0.611275 0.728472 0.681004 H\n0.388724 0.771527 0.181004 H\n0.214207 0.124738 0.041465 H\n0.785793 0.375262 0.541464 H\n0.605364 0.273141 0.116577 H\n0.785793 0.875262 0.958535 H\n0.394635 0.226859 0.616577 H\n0.611275 0.228472 0.818996 H\n0.261753 0.697946 0.802576 O\n0.821800 0.177137 0.830641 O\n0.773760 0.688029 0.981544 O\n0.178199 0.322863 0.330641 O\n0.738247 0.802053 0.302576 O\n0.738247 0.302053 0.197424 O\n0.226240 0.311970 0.018455 O\n0.226240 0.811969 0.481545 O\n0.178199 0.822862 0.169359 O\n0.261753 0.197946 0.697424 O\n0.821800 0.677137 0.669359 O\n0.773760 0.188030 0.518455 O\n",
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{
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"structure_string": "Sr4 B8 S16\n1.0\n6.109535 0.000989 0.000000\n-2.277410 6.067503 0.000000\n0.000000 0.000000 14.212848\nSr B S\n4 8 16\ndirect\n0.196494 0.311986 0.102179 Sr\n0.803506 0.688014 0.897821 Sr\n0.696495 0.311986 0.397821 Sr\n0.303506 0.688014 0.602179 Sr\n0.181175 0.232372 0.772310 B\n0.318825 0.767628 0.272310 B\n0.068671 0.964912 0.415617 B\n0.681176 0.232372 0.727690 B\n0.431329 0.035087 0.915617 B\n0.931330 0.035087 0.584383 B\n0.568671 0.964912 0.084383 B\n0.818826 0.767628 0.227690 B\n0.351424 0.764154 0.992271 S\n0.502794 0.579779 0.261920 S\n0.648577 0.235846 0.007729 S\n0.851424 0.764154 0.507729 S\n0.940506 0.028767 0.303671 S\n0.559495 0.971233 0.803672 S\n0.059495 0.971232 0.696329 S\n0.328919 0.867082 0.400825 S\n0.171081 0.132918 0.900825 S\n0.828920 0.867082 0.099175 S\n0.002794 0.579779 0.238080 S\n0.997207 0.420221 0.761920 S\n0.497206 0.420220 0.738080 S\n0.148577 0.235846 0.492271 S\n0.440505 0.028767 0.196329 S\n0.671081 0.132918 0.599175 S\n",
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{
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"structure_string": "Li4 Mn2 Co6 O16\n1.0\n5.643043 0.000043 -0.000097\n-2.821484 4.886955 0.000195\n-0.000035 0.000061 9.053629\nLi Mn Co O\n4 2 6 16\ndirect\n0.333348 0.666687 0.894655 Li\n0.999917 -0.000024 0.998345 Li\n0.000083 0.000061 0.498345 Li\n0.666653 0.333339 0.394655 Li\n0.333351 0.666692 0.489499 Mn\n0.666651 0.333342 0.989499 Mn\n0.829747 0.170293 0.712859 Co\n0.829752 0.659475 0.712854 Co\n0.340571 0.170292 0.712864 Co\n0.170253 0.340546 0.212859 Co\n0.170249 0.829725 0.212854 Co\n0.659430 0.829723 0.212864 Co\n0.332801 0.166416 0.099261 O\n0.833545 0.667144 0.099284 O\n0.666683 0.333359 0.606668 O\n0.520089 0.040141 0.840358 O\n0.520087 0.479963 0.840346 O\n0.667200 0.833616 0.599262 O\n0.479912 0.520054 0.340359 O\n0.040123 0.520067 0.340361 O\n0.166447 0.332873 0.599286 O\n0.000021 0.000006 0.807280 O\n-0.000020 -0.000014 0.307280 O\n0.333318 0.666678 0.106668 O\n0.959879 0.479944 0.840361 O\n0.166456 0.833599 0.599284 O\n0.479915 0.959878 0.340346 O\n0.833553 0.166425 0.099286 O\n",
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{
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"created_at": "2022-09-04T14:38:08.663250Z",
"updated_at": "2022-09-04T14:38:08.663276Z",
"structure_string": "Cr4 Ag8 O16\n1.0\n5.575746 -0.000000 0.000000\n-0.000000 6.936987 0.000000\n0.000000 0.000000 10.037477\nCr Ag O\n4 8 16\ndirect\n0.028857 0.750000 0.317795 Cr\n0.528857 0.250000 0.182205 Cr\n0.971144 0.250000 0.682205 Cr\n0.471143 0.750000 0.817796 Cr\n0.989256 0.750000 0.640900 Ag\n0.489256 0.250000 0.859100 Ag\n0.510745 0.750000 0.140900 Ag\n0.010745 0.250000 0.359100 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.154349 0.553238 0.386156 O\n0.345652 0.553238 0.886156 O\n0.845652 0.446762 0.613844 O\n0.345652 0.946763 0.886156 O\n0.845652 0.053238 0.613844 O\n0.654349 0.446762 0.113844 O\n0.765380 0.750000 0.849206 O\n0.588027 0.250000 0.348471 O\n0.234621 0.250000 0.150794 O\n0.734621 0.750000 0.349206 O\n0.411974 0.750000 0.651530 O\n0.911974 0.250000 0.848471 O\n0.154349 0.946763 0.386156 O\n0.088027 0.750000 0.151529 O\n0.265380 0.250000 0.650794 O\n0.654349 0.053238 0.113844 O\n",
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{
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"created_at": "2022-09-04T14:38:08.690623Z",
"updated_at": "2022-09-04T14:38:08.690649Z",
"structure_string": "Pr6 Si4 Cl2 O16\n1.0\n6.488877 -0.000000 -0.000000\n-3.244438 7.068846 -1.049807\n-0.000000 0.005002 8.875686\nPr Si Cl O\n6 4 2 16\ndirect\n0.079785 0.370587 0.171150 Pr\n0.290802 0.370587 0.671150 Pr\n0.574487 -0.000000 0.750000 Pr\n0.920215 0.629413 0.828851 Pr\n0.709199 0.629413 0.328850 Pr\n0.425513 -0.000000 0.250000 Pr\n0.396132 0.683638 0.974544 Si\n0.603869 0.316363 0.025456 Si\n0.712494 0.316362 0.525457 Si\n0.287506 0.683638 0.474544 Si\n0.024941 -0.000000 0.750000 Cl\n0.975060 -0.000000 0.250000 Cl\n0.295916 0.476288 0.418820 O\n0.593030 0.710939 0.853942 O\n0.406971 0.289061 0.146059 O\n0.549324 0.845480 0.467674 O\n0.767302 0.308458 0.345444 O\n0.117910 0.710939 0.353941 O\n0.819628 0.523712 0.081180 O\n0.541157 0.308458 0.845444 O\n0.232698 0.691542 0.654556 O\n0.704084 0.523712 0.581180 O\n0.703846 0.154520 0.032326 O\n0.180372 0.476288 0.918820 O\n0.450676 0.154520 0.532327 O\n0.458844 0.691542 0.154556 O\n0.882091 0.289061 0.646059 O\n0.296155 0.845480 0.967674 O\n",
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"formula_full": "Pr6 Si4 Cl2 O16",
"formula_reduced": "Pr3Si2ClO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.4735684869642856,
"spacegroup": 15
},
{
"id": "jvasp-5470",
"created_at": "2022-09-04T14:38:08.716787Z",
"updated_at": "2022-09-04T14:38:08.716819Z",
"structure_string": "Au4 S4 Cl20\n1.0\n0.000000 8.023561 -0.072071\n8.070099 0.000000 0.000000\n0.000000 -5.711018 -11.565242\nAu S Cl\n4 4 20\ndirect\n0.910597 0.677447 0.341492 Au\n0.089402 0.177447 0.158508 Au\n0.089402 0.322553 0.658508 Au\n0.910597 0.822553 0.841491 Au\n0.762686 0.773645 0.963066 S\n0.762686 0.726355 0.463066 S\n0.237314 0.226355 0.036934 S\n0.237313 0.273645 0.536933 S\n0.076947 0.629241 0.235109 Cl\n0.643429 0.784737 0.675549 Cl\n0.356570 0.284737 0.824451 Cl\n0.248325 0.022022 0.544566 Cl\n0.643429 0.715263 0.175549 Cl\n0.751674 0.522022 0.955433 Cl\n0.923052 0.129241 0.264890 Cl\n0.356570 0.215263 0.324451 Cl\n0.923052 0.370759 0.764890 Cl\n0.820455 0.349871 0.485873 Cl\n0.179544 0.650129 0.514127 Cl\n0.820455 0.150129 0.985873 Cl\n0.248325 0.477978 0.044566 Cl\n0.179544 0.849871 0.014127 Cl\n0.508374 0.167132 0.123666 Cl\n0.508374 0.332868 0.623666 Cl\n0.491625 0.832868 0.876334 Cl\n0.491626 0.667132 0.376334 Cl\n0.076947 0.870759 0.735109 Cl\n0.751675 0.977978 0.455433 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Au",
"S",
"Cl"
],
"chemical_system": "Au-Cl-S",
"density": 3.5878097163401836,
"density_atomic": 0.03722504138978849,
"volume": 752.181836597794,
"volume_molar": 16.177660346811553,
"formula_full": "Au4 S4 Cl20",
"formula_reduced": "AuSCl5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.4250497010714283,
"spacegroup": 14
},
{
"id": "jvasp-12812",
"created_at": "2022-09-04T14:38:30.354562Z",
"updated_at": "2022-09-04T14:38:30.354591Z",
"structure_string": "Rb12 Tl4 O12\n1.0\n0.000000 7.852954 -0.045493\n7.132241 0.000000 0.000000\n0.000000 -0.747258 -11.539419\nRb Tl O\n12 4 12\ndirect\n0.944034 0.871129 0.344168 Rb\n0.944034 0.628870 0.844168 Rb\n0.360750 0.187183 0.425439 Rb\n0.629598 0.295916 0.689284 Rb\n0.370401 0.795916 0.810716 Rb\n0.370401 0.704084 0.310715 Rb\n0.629598 0.204084 0.189284 Rb\n0.360750 0.312817 0.925439 Rb\n0.639249 0.812817 0.574561 Rb\n0.639249 0.687183 0.074561 Rb\n0.055965 0.371129 0.155832 Rb\n0.055965 0.128870 0.655832 Rb\n0.165605 0.903970 0.070644 Tl\n0.834394 0.096030 0.929356 Tl\n0.165605 0.596030 0.570644 Tl\n0.834394 0.403970 0.429356 Tl\n0.691235 0.930829 0.803141 O\n0.890186 0.966363 0.107051 O\n0.109814 0.466363 0.392948 O\n0.737937 0.371288 0.962146 O\n0.262062 0.871288 0.537854 O\n0.262062 0.628712 0.037854 O\n0.737937 0.128712 0.462146 O\n0.691236 0.569171 0.303141 O\n0.109813 0.033637 0.892948 O\n0.308764 0.069171 0.196859 O\n0.308763 0.430829 0.696859 O\n0.890186 0.533637 0.607051 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Tl",
"O"
],
"chemical_system": "O-Rb-Tl",
"density": 5.2268183093103815,
"density_atomic": 0.04330640496119872,
"volume": 646.5556313225997,
"volume_molar": 13.905889360697712,
"formula_full": "Rb12 Tl4 O12",
"formula_reduced": "Rb3TlO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.4915138571428574,
"spacegroup": 14
}
]
}