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{
"id": "jvasp-116690",
"created_at": "2022-09-04T14:38:43.025919Z",
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"structure_string": "La4 C2 I5\n1.0\n10.023716 -0.011996 2.422150\n9.183935 4.016262 2.422150\n0.007151 0.001491 8.922790\nLa C I\n4 2 5\ndirect\n0.500756 0.500754 0.806612 La\n0.499247 0.499245 0.193387 La\n0.154548 0.154547 0.914819 La\n0.845454 0.845451 0.085181 La\n0.035616 0.035616 0.981174 C\n0.964386 0.964382 0.018825 C\n0.664915 0.664913 0.633298 I\n0.335087 0.335086 0.366701 I\n0.000000 -0.000000 0.500000 I\n0.333338 0.333336 0.807502 I\n0.666664 0.666662 0.192498 I\n",
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{
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"structure_string": "Rb8 Fe4 O10\n1.0\n6.592969 -0.044699 2.680249\n1.667029 7.037441 0.677699\n-0.010382 -0.022350 9.474471\nRb Fe O\n8 4 10\ndirect\n0.460391 0.250000 0.079218 Rb\n0.539610 0.750000 0.920782 Rb\n0.022087 0.250000 0.955826 Rb\n0.977913 0.750000 0.044174 Rb\n0.467103 0.885510 0.361284 Rb\n0.171614 0.614490 0.361284 Rb\n0.828387 0.385510 0.638716 Rb\n0.532898 0.114490 0.638716 Rb\n0.001493 0.906349 0.693949 Fe\n0.695443 0.406349 0.306051 Fe\n0.304558 0.593651 0.693949 Fe\n0.998507 0.093651 0.306051 Fe\n0.790500 0.046217 0.847251 O\n0.209501 0.953783 0.152749 O\n0.273493 0.867365 0.711779 O\n0.362250 0.453783 0.847251 O\n0.726508 0.132635 0.288221 O\n0.985270 0.367365 0.288221 O\n0.000000 -0.000000 0.500000 O\n0.637751 0.546217 0.152749 O\n0.014730 0.632635 0.711779 O\n0.500000 0.500000 0.500000 O\n",
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{
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"updated_at": "2022-09-04T14:36:04.546816Z",
"structure_string": "Zr4 Cr8 Si10\n1.0\n4.780139 0.000000 -1.339835\n-0.879157 6.879335 -3.136574\n0.013540 0.006150 9.245289\nZr Cr Si\n4 8 10\ndirect\n0.641257 0.263220 0.282514 Zr\n0.858743 0.980706 0.717486 Zr\n0.141257 0.019293 0.282514 Zr\n0.358743 0.736779 0.717486 Zr\n0.558534 0.308533 0.617067 Cr\n0.941466 0.691466 0.382932 Cr\n0.938830 0.686063 0.877660 Cr\n0.061170 0.313937 0.122340 Cr\n0.561169 0.808402 0.122340 Cr\n0.438830 0.191597 0.877660 Cr\n0.441466 0.691466 0.382933 Cr\n0.058533 0.308533 0.617067 Cr\n0.789600 0.580657 0.579201 Si\n0.564388 0.491621 0.128777 Si\n0.435611 0.508379 0.871223 Si\n0.935611 0.362844 0.871223 Si\n0.064388 0.637156 0.128777 Si\n0.710400 0.001456 0.420799 Si\n0.289600 0.998543 0.579201 Si\n0.250000 0.000000 -0.000000 Si\n0.210399 0.419342 0.420799 Si\n0.750000 0.000000 -0.000000 Si\n",
"nsites": 22,
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"elements": [
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{
"id": "jvasp-58860",
"created_at": "2022-09-04T14:38:17.185772Z",
"updated_at": "2022-09-04T14:38:17.185806Z",
"structure_string": "Na8 Ge4 Se10\n1.0\n7.060328 -0.017380 -0.005340\n1.146508 8.036325 0.009765\n3.497068 2.556721 9.804158\nNa Ge Se\n8 4 10\ndirect\n0.204154 -0.000171 0.592397 Na\n0.795847 0.000171 0.407603 Na\n0.912021 0.520036 0.685347 Na\n0.087979 0.479963 0.314653 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.272643 0.490626 0.896321 Na\n0.727357 0.509373 0.103679 Na\n0.617829 0.840974 0.832690 Ge\n0.382172 0.159025 0.167311 Ge\n0.425721 0.842801 0.230517 Ge\n0.574279 0.157198 0.769484 Ge\n0.253750 0.246395 0.744213 Se\n0.054751 0.245781 0.154230 Se\n0.945250 0.754218 0.845771 Se\n0.647572 0.259119 0.947416 Se\n0.352429 0.740880 0.052584 Se\n0.839314 0.252010 0.568402 Se\n0.160687 0.747989 0.431599 Se\n0.537523 0.744881 0.668941 Se\n0.462477 0.255118 0.331059 Se\n0.746251 0.753604 0.255787 Se\n",
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"formula_full": "Na8 Ge4 Se10",
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{
"id": "jvasp-46047",
"created_at": "2022-09-04T14:38:10.965304Z",
"updated_at": "2022-09-04T14:38:10.965329Z",
"structure_string": "Li8 B4 O10\n1.0\n4.883961 0.043999 -0.033915\n1.875201 6.656542 -0.106514\n2.383953 2.839550 5.845890\nLi B O\n8 4 10\ndirect\n0.976204 0.425695 0.204204 Li\n0.511292 0.686341 0.974895 Li\n0.793659 0.329342 0.663020 Li\n0.015360 0.031184 0.306696 Li\n0.984639 0.968816 0.693304 Li\n0.206341 0.670657 0.336980 Li\n0.488708 0.313659 0.025105 Li\n0.023795 0.574305 0.795795 Li\n0.883794 0.860942 0.083273 B\n0.453083 0.275153 0.467332 B\n0.116206 0.139058 0.916727 B\n0.546916 0.724847 0.532668 B\n0.212204 0.228698 0.660160 O\n0.741087 0.201547 0.483832 O\n0.787796 0.771302 0.339840 O\n0.133949 0.277029 0.006952 O\n0.625221 0.586499 0.734613 O\n0.791316 0.102608 0.962623 O\n0.208684 0.897392 0.037376 O\n0.374778 0.413500 0.265386 O\n0.866051 0.722971 0.993048 O\n0.258912 0.798453 0.516168 O\n",
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"volume": 191.39285702408228,
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"formula_full": "Li8 B4 O10",
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"formula_anonymous": "A2B4C5",
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{
"id": "jvasp-55660",
"created_at": "2022-09-04T14:38:08.116300Z",
"updated_at": "2022-09-04T14:38:08.116330Z",
"structure_string": "Sb8 Cl4 O10\n1.0\n0.000000 6.265493 0.053829\n5.149485 0.000000 0.000000\n0.000000 -1.461658 -13.607540\nSb Cl O\n8 4 10\ndirect\n0.794213 0.620697 0.702417 Sb\n0.205786 0.120697 0.797583 Sb\n0.205786 0.379304 0.297583 Sb\n0.794213 0.879304 0.202417 Sb\n0.191059 0.721456 0.549341 Sb\n0.808940 0.221456 0.950659 Sb\n0.808941 0.278544 0.450659 Sb\n0.191059 0.778545 0.049341 Sb\n0.497895 0.791954 0.383109 Cl\n0.502104 0.291954 0.116891 Cl\n0.497895 0.708047 0.883109 Cl\n0.502104 0.208046 0.616891 Cl\n0.000000 0.500000 0.000000 O\n0.070891 0.506788 0.417634 O\n0.929108 0.006787 0.082365 O\n0.929108 0.493213 0.582365 O\n0.070891 0.993213 0.917634 O\n0.079554 0.833532 0.710358 O\n0.920445 0.333532 0.789642 O\n0.920445 0.166469 0.289642 O\n0.079554 0.666469 0.210358 O\n-0.000000 0.000000 0.500000 O\n",
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{
"id": "jvasp-46046",
"created_at": "2022-09-04T14:38:10.970055Z",
"updated_at": "2022-09-04T14:38:10.970080Z",
"structure_string": "Li8 B4 O10\n1.0\n4.717293 3.507913 -0.009923\n-4.717293 3.507913 0.009923\n-1.938695 0.000000 5.927642\nLi B O\n8 4 10\ndirect\n0.666689 0.928482 0.729129 Li\n0.340089 0.615828 0.503592 Li\n0.071517 0.333310 0.229129 Li\n0.384171 0.659909 0.003593 Li\n0.615827 0.340090 0.996407 Li\n0.928481 0.666689 0.770871 Li\n0.659909 0.384171 0.496407 Li\n0.333310 0.071518 0.270871 Li\n0.946154 0.761041 0.146907 B\n0.238958 0.053845 0.646907 B\n0.053844 0.238959 0.853092 B\n0.761041 0.946155 0.353092 B\n0.843938 0.313059 0.809592 O\n0.313058 0.843939 0.690408 O\n0.156060 0.686941 0.190408 O\n0.265461 0.323657 0.991423 O\n0.044289 0.044290 0.750000 O\n0.676342 0.734538 0.491423 O\n0.323656 0.265462 0.508577 O\n0.955710 0.955710 0.250000 O\n0.734538 0.676342 0.008578 O\n0.686940 0.156061 0.309592 O\n",
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{
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"created_at": "2022-09-04T14:35:50.415145Z",
"updated_at": "2022-09-04T14:35:50.415176Z",
"structure_string": "Ni5 Se4 Br2 O12\n1.0\n6.244640 0.013676 1.748055\n0.326397 7.019223 2.869615\n0.081391 -0.059226 7.680023\nNi Se Br O\n5 4 2 12\ndirect\n0.368908 0.309802 0.582269 Ni\n0.822906 0.873900 0.648106 Ni\n0.500000 0.000000 0.000000 Ni\n0.631092 0.690198 0.417731 Ni\n0.177094 0.126100 0.351894 Ni\n0.840752 0.307886 0.691248 Se\n0.159248 0.692113 0.308752 Se\n0.290331 0.833703 0.773866 Se\n0.709670 0.166297 0.226134 Se\n0.705313 0.659012 0.020011 Br\n0.294688 0.340988 0.979989 Br\n0.338412 0.595518 0.456785 O\n0.230645 0.927911 0.211719 O\n0.662560 0.953611 0.207738 O\n0.769355 0.072088 0.788281 O\n0.918890 0.696862 0.481368 O\n0.081111 0.303138 0.518632 O\n0.457310 0.202925 0.367999 O\n0.337440 0.046389 0.792262 O\n0.861481 0.094450 0.394850 O\n0.542690 0.797075 0.632000 O\n0.661588 0.404481 0.543215 O\n0.138519 0.905550 0.605150 O\n",
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{
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"created_at": "2022-09-04T14:38:52.250916Z",
"updated_at": "2022-09-04T14:38:52.250949Z",
"structure_string": "V2 Cu5 H4 O12\n1.0\n5.422348 0.035910 -0.007428\n0.086030 6.251940 0.361483\n0.059269 -0.030262 6.875830\nV Cu H O\n2 5 4 12\ndirect\n0.443464 0.191469 0.686456 V\n0.556537 0.808532 0.313544 V\n0.996659 0.847482 0.660986 Cu\n-0.000000 0.500000 -0.000000 Cu\n0.003342 0.152518 0.339014 Cu\n0.499386 0.682431 0.826006 Cu\n0.500615 0.317569 0.173993 Cu\n0.205111 0.886464 0.009969 H\n0.803264 0.471974 0.649514 H\n0.794890 0.113537 0.990031 H\n0.196736 0.528027 0.350486 H\n0.149367 0.118744 0.597706 O\n0.833379 0.222051 0.086206 O\n0.165976 0.418682 0.253065 O\n0.389197 0.020001 0.196032 O\n0.615705 0.612739 0.146262 O\n0.384296 0.387261 0.853737 O\n0.372294 0.705345 0.492607 O\n0.850634 0.881256 0.402293 O\n0.610804 0.979999 0.803967 O\n0.834025 0.581318 0.746934 O\n0.627707 0.294655 0.507392 O\n0.166622 0.777949 0.913793 O\n",
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"formula_full": "V2 Cu5 H4 O12",
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{
"id": "jvasp-98605",
"created_at": "2022-09-04T14:35:58.415464Z",
"updated_at": "2022-09-04T14:35:58.415491Z",
"structure_string": "Co5 Se4 Cl2 O12\n1.0\n6.255864 -0.067270 1.942198\n0.298821 6.925413 3.075672\n0.131072 -0.081947 7.763445\nCo Se Cl O\n5 4 2 12\ndirect\n0.117604 0.697251 0.429543 Co\n0.882395 0.302748 0.570457 Co\n0.000000 0.000000 0.000000 Co\n0.676405 0.123164 0.349579 Co\n0.323594 0.876835 0.650421 Co\n0.656264 0.684407 0.315959 Se\n0.343734 0.315591 0.684041 Se\n0.783988 0.830211 0.786282 Se\n0.216011 0.169788 0.213718 Se\n0.189127 0.671415 0.007233 Cl\n0.810872 0.328584 0.992767 Cl\n0.417156 0.693521 0.492849 O\n0.734836 0.923230 0.217271 O\n0.172757 0.950158 0.203221 O\n0.359203 0.106491 0.384259 O\n0.163783 0.413595 0.540194 O\n0.582843 0.306478 0.507151 O\n0.836216 0.586404 0.459806 O\n0.958630 0.196206 0.364077 O\n0.827242 0.049841 0.796779 O\n0.041369 0.803793 0.635923 O\n0.265163 0.076769 0.782729 O\n0.640796 0.893508 0.615741 O\n",
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{
"id": "jvasp-88814",
"created_at": "2022-09-04T14:35:43.716498Z",
"updated_at": "2022-09-04T14:35:43.716534Z",
"structure_string": "Na2 Si4 Cu5 O14\n1.0\n5.788945 0.004839 0.146128\n2.504915 6.516317 3.301045\n-0.004292 -0.036785 7.971395\nNa Si Cu O\n2 4 5 14\ndirect\n0.232375 0.633772 0.056823 Na\n0.767624 0.366228 0.943178 Na\n0.305187 0.284639 0.905942 Si\n0.581985 0.103345 0.318422 Si\n0.418013 0.896655 0.681579 Si\n0.180274 0.932070 0.223276 Si\n0.010184 0.736542 0.632831 Cu\n0.989814 0.263458 0.367169 Cu\n0.819725 0.067930 0.776724 Cu\n0.694812 0.715361 0.094058 Cu\n0.499999 0.500000 0.500000 Cu\n0.806596 0.897289 0.033756 O\n0.511385 0.293981 0.755254 O\n0.488614 0.706019 0.244746 O\n0.811931 0.282547 0.527772 O\n0.715443 0.853063 0.547944 O\n0.939834 0.499130 0.208276 O\n0.060165 0.500870 0.791725 O\n0.284556 0.146937 0.452056 O\n0.909074 0.139983 0.265334 O\n0.090925 0.860017 0.734666 O\n0.188067 0.717453 0.472228 O\n0.193403 0.102711 0.966244 O\n0.418448 0.306402 0.078435 O\n0.581550 0.693598 0.921565 O\n",
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{
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"created_at": "2022-09-04T14:38:02.544676Z",
"updated_at": "2022-09-04T14:38:02.544693Z",
"structure_string": "Li2 Cr5 Si4 O14\n1.0\n5.586271 -0.002785 0.002059\n-2.047790 7.227802 0.011386\n-0.130092 -3.363250 7.180166\nLi Cr Si O\n2 5 4 14\ndirect\n0.230289 0.107856 0.450076 Li\n0.769711 0.892145 0.549926 Li\n0.000000 0.000000 0.000000 Cr\n0.076434 0.383870 0.810374 Cr\n0.664681 0.574772 0.710238 Cr\n0.335320 0.425229 0.289764 Cr\n0.923566 0.616131 0.189628 Cr\n0.506763 0.774081 0.143591 Si\n0.205690 0.790239 0.602859 Si\n0.794311 0.209762 0.397142 Si\n0.493237 0.225919 0.856410 Si\n0.465491 0.983696 0.723823 O\n0.597363 0.672507 0.276228 O\n0.971664 0.812859 0.730240 O\n0.294295 0.588375 0.552599 O\n0.695825 0.770841 0.986078 O\n0.304175 0.229160 0.013923 O\n0.781813 0.355740 0.954794 O\n0.028337 0.187142 0.269761 O\n0.402637 0.327494 0.723774 O\n0.534510 0.016305 0.276178 O\n0.218188 0.644261 0.045207 O\n0.884525 0.167720 0.571593 O\n0.705705 0.411626 0.447402 O\n0.115475 0.832281 0.428408 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 3.4927911560788854,
"density_atomic": 0.0861775419183239,
"volume": 290.09878262359973,
"volume_molar": 6.988062813055839,
"formula_full": "Li2 Cr5 Si4 O14",
"formula_reduced": "Li2Cr5(Si2O7)2",
"formula_anonymous": "A2B4C5D14",
"energy_above_hull": 3.569588016,
"spacegroup": 2
}
]
}