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{
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{
"id": "jvasp-61703",
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"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335712 4.335713 4.469798\n4.335712 -4.335713 4.469798\n4.335713 4.335712 -4.469798\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.985182 0.028049 0.650940 Na\n0.377108 0.334241 0.349059 Na\n0.971951 0.622892 0.957134 Na\n0.665759 0.014818 0.042866 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.749680 0.509571 0.267977 Si\n0.241594 0.481702 0.732022 Si\n0.518297 0.250320 0.759891 Si\n0.490429 0.758406 0.240109 Si\n0.000000 0.000000 0.000000 Cl\n0.410750 0.693817 0.982185 O\n0.571434 0.589250 0.283067 O\n0.690292 0.996926 0.389168 O\n0.698877 0.309709 0.306634 O\n0.003074 0.392242 0.693365 O\n0.990084 0.717176 0.433470 O\n0.283706 0.556613 0.566529 O\n0.282824 0.716294 0.272907 O\n0.443387 0.009916 0.727093 O\n0.306183 0.288367 0.716933 O\n0.711633 0.428566 0.017815 O\n0.607758 0.301123 0.610831 O\n",
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{
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"structure_string": "Si4 B4 H4 C12 N4 Cl8\n1.0\n8.070152 0.000000 0.487734\n0.000000 10.477005 0.000000\n1.570408 0.000000 6.140222\nSi B H C N Cl\n4 4 4 12 4 8\ndirect\n0.275278 0.838133 0.512039 Si\n0.724722 0.338133 0.987960 Si\n0.724722 0.161867 0.487960 Si\n0.275278 0.661867 0.012039 Si\n0.898857 0.936017 0.598825 B\n0.101144 0.436017 0.901174 B\n0.101143 0.063984 0.401174 B\n0.898857 0.563984 0.098825 B\n0.105691 0.503077 0.225302 H\n0.894309 0.003076 0.274698 H\n0.105691 -0.003076 0.725301 H\n0.894309 0.496924 0.774697 H\n0.440032 0.637147 0.224083 C\n0.313240 0.726150 0.271912 C\n0.686760 0.226149 0.228087 C\n0.686760 0.273851 0.728087 C\n0.313240 -0.226149 0.771912 C\n0.559968 0.137146 0.275917 C\n0.559968 0.362854 0.775916 C\n0.440032 -0.137146 0.724082 C\n0.457909 0.554517 0.037802 C\n0.542091 0.054517 0.462197 C\n0.542091 0.445483 0.962197 C\n0.457910 -0.054517 0.537802 C\n0.902711 0.045345 0.418039 N\n0.097289 0.545345 0.081961 N\n0.097289 -0.045345 0.581960 N\n0.902711 0.454656 0.918038 N\n0.148256 0.219630 0.488932 Cl\n0.756076 0.988058 0.871540 Cl\n0.243924 0.488057 0.628459 Cl\n0.243924 0.011943 0.128459 Cl\n0.756076 0.511943 0.371540 Cl\n-0.148256 0.780370 0.511068 Cl\n0.148256 0.280370 0.988932 Cl\n-0.148256 0.719630 0.011068 Cl\n",
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{
"id": "jvasp-46750",
"created_at": "2022-09-04T14:38:07.978429Z",
"updated_at": "2022-09-04T14:38:07.978452Z",
"structure_string": "Li6 Mn1 Fe1 P2 C2 O14\n1.0\n0.000000 4.955103 0.108426\n6.379768 0.000000 0.000000\n0.000000 -0.854121 -8.539821\nLi Mn Fe P C O\n6 1 1 2 2 14\ndirect\n0.803940 0.500000 0.897173 Li\n0.270846 0.262285 0.731902 Li\n0.270846 0.737715 0.731902 Li\n0.729938 0.766588 0.267956 Li\n0.729938 0.233412 0.267956 Li\n0.195251 0.000000 0.104799 Li\n0.223615 0.500000 0.341463 Mn\n0.786162 0.000000 0.665724 Fe\n0.261475 0.000000 0.407335 P\n0.735066 0.500000 0.593951 P\n0.665023 0.000000 0.960391 C\n0.337344 0.500000 0.036813 C\n0.521582 0.500000 0.159829 O\n0.149446 0.812497 0.302527 O\n0.149446 0.187504 0.302527 O\n0.824539 0.500000 0.429317 O\n0.579141 0.000000 0.426600 O\n0.418247 0.500000 0.578381 O\n0.916927 0.000000 0.938162 O\n0.848019 0.689265 0.696805 O\n0.848019 0.310735 0.696805 O\n0.483946 0.000000 0.835729 O\n0.410826 0.500000 0.896603 O\n0.589475 0.000000 0.099834 O\n0.164807 0.000000 0.570156 O\n0.086131 0.500000 0.059352 O\n",
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{
"id": "jvasp-95566",
"created_at": "2022-09-04T14:36:00.304584Z",
"updated_at": "2022-09-04T14:36:00.304616Z",
"structure_string": "Ca2 Al1 H8 S2 Cl1 O12 F2\n1.0\n-3.423878 3.423878 6.649633\n3.423878 -3.423878 6.649633\n3.423878 3.423878 -6.649633\nCa Al H S Cl O F\n2 1 8 2 1 12 2\ndirect\n0.300637 0.300637 0.000000 Ca\n0.699362 0.699362 0.000000 Ca\n0.000000 0.000000 0.000000 Al\n0.046842 0.599378 0.768847 H\n0.830531 0.277994 0.231153 H\n0.277994 0.046842 0.447464 H\n0.599377 0.830531 0.552537 H\n0.953158 0.400622 0.231153 H\n0.169469 0.722006 0.768847 H\n0.722005 0.953158 0.552537 H\n0.400622 0.169469 0.447464 H\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 Cl\n0.652287 0.246160 0.268589 O\n0.977572 0.383699 0.731412 O\n0.383699 0.652287 0.406128 O\n0.246160 0.977572 0.593873 O\n0.347712 0.753840 0.731412 O\n0.022428 0.616301 0.268589 O\n0.616301 0.347712 0.593873 O\n0.753840 0.022428 0.406128 O\n0.053630 0.723218 0.776849 O\n0.946370 0.276782 0.223152 O\n0.276783 0.053630 0.330413 O\n0.723217 0.946370 0.669588 O\n0.133795 0.133795 0.000000 F\n0.866205 0.866205 0.000000 F\n",
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"formula_full": "Ca2 Al1 H8 S2 Cl1 O12 F2",
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{
"id": "jvasp-98257",
"created_at": "2022-09-04T14:35:46.138928Z",
"updated_at": "2022-09-04T14:35:46.138960Z",
"structure_string": "Li4 Be4 H32 C4 N4 O4 F16\n1.0\n4.745512 0.000000 0.000000\n0.000000 9.819957 -1.644965\n0.000000 0.181006 12.227003\nLi Be H C N O F\n4 4 32 4 4 4 16\ndirect\n0.674482 0.149699 0.494784 Li\n0.325517 0.850302 0.505217 Li\n0.174482 0.350302 0.505216 Li\n0.825517 0.649699 0.494784 Li\n0.826527 0.883394 0.369367 Be\n0.326527 0.616607 0.630633 Be\n0.173473 0.116607 0.630633 Be\n0.673472 0.383394 0.369367 Be\n0.916445 0.329392 0.731460 H\n0.413355 0.259391 0.988021 H\n0.242856 0.573498 0.085649 H\n0.535407 0.539397 0.852218 H\n0.762549 0.748084 0.123182 H\n0.938992 0.824171 0.731625 H\n0.237450 0.251917 0.876818 H\n0.964592 0.039397 0.852218 H\n0.586645 0.740610 0.011979 H\n0.088797 0.446203 0.155802 H\n0.913355 0.240610 0.011979 H\n0.416446 0.170608 0.268540 H\n0.911203 0.553797 0.844199 H\n0.767086 0.943863 0.673748 H\n0.737450 0.248083 0.123182 H\n0.267086 0.556137 0.326253 H\n0.438992 0.675830 0.268375 H\n0.257143 0.073497 0.085649 H\n0.035407 0.960604 0.147782 H\n0.742856 0.926503 0.914351 H\n0.583554 0.829392 0.731460 H\n0.411203 0.946204 0.155802 H\n0.232914 0.056137 0.326253 H\n0.061008 0.175830 0.268375 H\n0.588797 0.053797 0.844198 H\n0.083554 0.670608 0.268540 H\n0.561008 0.324171 0.731625 H\n0.732914 0.443863 0.673747 H\n0.262550 0.751917 0.876818 H\n0.757143 0.426503 0.914351 H\n0.086645 0.759391 0.988021 H\n0.464593 0.460603 0.147782 H\n0.234544 0.016350 0.154687 C\n0.765455 0.983650 0.845314 C\n0.265456 0.516351 0.154687 C\n0.734544 0.483650 0.845314 C\n0.764364 0.887900 0.738589 N\n0.235636 0.112101 0.261411 N\n0.735635 0.387899 0.738589 N\n0.264364 0.612101 0.261411 N\n0.274228 0.780250 0.957422 O\n0.725771 0.219750 0.042578 O\n0.225771 0.280250 0.957422 O\n0.774228 0.719751 0.042578 O\n0.208385 0.675724 0.526647 F\n0.214213 0.472019 0.632977 F\n0.708385 0.824276 0.473354 F\n0.751530 0.280297 0.262957 F\n0.844616 0.111862 0.621616 F\n0.655383 0.611862 0.621617 F\n0.714213 0.027982 0.367023 F\n0.344617 0.388139 0.378384 F\n0.791614 0.324276 0.473354 F\n0.248470 0.719704 0.737043 F\n0.291615 0.175724 0.526646 F\n0.748470 0.780297 0.262957 F\n0.251530 0.219703 0.737043 F\n0.285787 0.972019 0.632977 F\n0.155383 0.888139 0.378384 F\n0.785786 0.527982 0.367024 F\n",
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{
"id": "jvasp-98086",
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"structure_string": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26\n1.0\n5.448050 0.003106 -0.459791\n-0.095689 7.084608 -1.104709\n0.024422 0.025087 14.759913\nBa Na Ca Ti Si S O\n4 2 1 3 4 2 26\ndirect\n0.415060 0.167827 0.618901 Ba\n0.933045 0.704918 0.705194 Ba\n0.001518 0.996448 0.016279 Ba\n0.483234 0.458242 0.930332 Ba\n0.708850 0.577144 0.317726 Na\n0.207903 0.317827 0.318120 Na\n0.209770 0.856863 0.317493 Ca\n0.391019 0.643591 0.520381 Ti\n0.709211 0.093660 0.318054 Ti\n0.025519 0.520693 0.114877 Ti\n0.529373 0.241088 0.128412 Si\n0.885816 0.922871 0.508026 Si\n0.530708 0.804939 0.125376 Si\n0.887422 0.358462 0.509195 Si\n0.953091 0.283132 0.795009 S\n0.462878 0.880151 0.840528 S\n0.247871 0.785142 0.872329 O\n0.168290 0.377799 0.763172 O\n0.546625 0.838391 0.235861 O\n0.967334 0.051335 0.242995 O\n0.271880 0.696922 0.078779 O\n0.546153 0.273679 0.238897 O\n0.368960 0.611867 0.403810 O\n0.439578 0.850921 0.737388 O\n0.692385 0.785237 0.872113 O\n0.870843 0.889355 0.397665 O\n0.451174 0.096092 0.393233 O\n0.762292 0.323091 0.081790 O\n0.047602 0.562740 0.231423 O\n0.976187 0.312747 0.898191 O\n0.870492 0.324090 0.398571 O\n0.654220 0.841368 0.555408 O\n0.143267 0.841865 0.553749 O\n0.273073 0.322291 0.082551 O\n0.763649 0.695940 0.076947 O\n0.653147 0.467521 0.556715 O\n0.145114 0.466793 0.555805 O\n0.471634 0.081469 0.879648 O\n0.943911 0.081757 0.756123 O\n0.899998 0.153545 0.551020 O\n0.723819 0.378245 0.763298 O\n0.516876 0.010869 0.084514 O\n",
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{
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"structure_string": "Ba4 H8 C4 S4 N4 Cl4 O4\n1.0\n5.887180 0.000000 0.000000\n0.000000 4.757449 0.000000\n0.000000 0.000000 19.991832\nBa H C S N Cl O\n4 8 4 4 4 4 4\ndirect\n0.762050 0.250000 0.083437 Ba\n0.262050 0.250000 0.416563 Ba\n0.237950 0.750000 0.916563 Ba\n0.737950 0.750000 0.583437 Ba\n0.890515 0.086689 0.244083 H\n0.390515 0.413311 0.255917 H\n0.109485 0.586689 0.755917 H\n0.609485 0.913311 0.744083 H\n0.109485 0.913311 0.755917 H\n0.609485 0.586689 0.744083 H\n0.890515 0.413311 0.244083 H\n0.390515 0.086689 0.255917 H\n0.811566 0.250000 0.853142 C\n0.311566 0.250000 0.646857 C\n0.188434 0.750000 0.146857 C\n0.688434 0.750000 0.353142 C\n0.454519 0.750000 0.170948 S\n0.954519 0.750000 0.329052 S\n0.545481 0.250000 0.829052 S\n0.045481 0.250000 0.670948 S\n0.503820 0.250000 0.629897 N\n0.003820 0.250000 0.870103 N\n-0.003820 0.750000 0.129897 N\n0.496180 0.750000 0.370103 N\n0.262430 0.250000 0.022795 Cl\n0.762430 0.250000 0.477205 Cl\n0.737570 0.750000 0.977204 Cl\n0.237570 0.750000 0.522795 Cl\n0.157853 0.750000 0.782510 O\n0.842147 0.250000 0.217490 O\n0.342147 0.250000 0.282510 O\n0.657853 0.750000 0.717490 O\n",
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{
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"structure_string": "Na1 Al6 Fe3 Si6 B3 O30 F1\n1.0\n8.658763 -0.001096 -3.824421\n-5.869706 6.365589 -3.824421\n-0.000481 -0.001096 9.465748\nNa Al Fe Si B O F\n1 6 3 6 3 30 1\ndirect\n0.237256 0.237256 0.237257 Na\n0.894931 0.558935 0.342442 Al\n0.894931 0.342442 0.558935 Al\n0.342442 0.894932 0.558936 Al\n0.558935 0.342442 0.894932 Al\n0.342442 0.558935 0.894932 Al\n0.558935 0.894932 0.342443 Al\n0.562885 0.562885 0.758918 Fe\n0.562885 0.758918 0.562885 Fe\n0.758917 0.562885 0.562885 Fe\n0.998028 0.191321 0.808710 Si\n0.191321 0.998028 0.808710 Si\n0.808709 0.191321 0.998028 Si\n0.998028 0.808710 0.191321 Si\n0.191321 0.808710 0.998029 Si\n0.808709 0.998028 0.191322 Si\n0.562215 0.562215 0.232342 B\n0.562215 0.232341 0.562215 B\n0.232341 0.562215 0.562215 B\n0.764987 0.964067 0.586704 O\n0.642449 0.164008 0.493712 O\n0.164008 0.493712 0.642450 O\n0.493712 0.642449 0.164008 O\n0.493712 0.164008 0.642449 O\n0.164008 0.642449 0.493713 O\n0.642449 0.493712 0.164008 O\n0.361342 0.786159 0.069260 O\n0.786159 0.069259 0.361343 O\n0.069259 0.361342 0.786159 O\n0.069259 0.786159 0.361343 O\n0.786159 0.361342 0.069259 O\n0.361342 0.069259 0.786159 O\n0.586703 0.764987 0.964068 O\n0.391391 0.775783 0.391392 O\n0.998336 0.998337 0.264837 O\n0.998336 0.264836 0.998337 O\n0.264836 0.998337 0.998337 O\n0.174990 0.884951 0.174990 O\n0.884950 0.174990 0.174990 O\n0.174990 0.174990 0.884951 O\n0.391391 0.391391 0.775783 O\n0.964067 0.586704 0.764987 O\n0.775782 0.391391 0.391392 O\n0.554412 0.374087 0.554413 O\n0.374087 0.554413 0.554413 O\n0.554412 0.554413 0.374087 O\n0.586703 0.964067 0.764988 O\n0.764987 0.586704 0.964068 O\n0.964067 0.764987 0.586704 O\n0.774298 0.774298 0.774299 F\n",
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"F"
],
"chemical_system": "Al-B-F-Fe-Na-O-Si",
"density": 3.350171969767801,
"density_atomic": 0.09585875017674672,
"volume": 521.6007918714647,
"volume_molar": 6.282306778354849,
"formula_full": "Na1 Al6 Fe3 Si6 B3 O30 F1",
"formula_reduced": "NaAl6Fe3Si6B3O30F",
"formula_anonymous": "ABC3D3E6F6G30",
"energy_above_hull": 3.18316373865,
"spacegroup": 160
}
]
}