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{
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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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"elements": [
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"formula_full": "Li4 Be4 H32 C4 N4 O4 F16",
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{
"id": "jvasp-88413",
"created_at": "2022-09-04T14:36:13.206257Z",
"updated_at": "2022-09-04T14:36:13.206278Z",
"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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"elements": [
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"Fe",
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"B",
"O",
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],
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"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",
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{
"id": "jvasp-98086",
"created_at": "2022-09-04T14:35:45.052269Z",
"updated_at": "2022-09-04T14:35:45.052297Z",
"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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"elements": [
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"formula_full": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26",
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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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{
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"created_at": "2022-09-04T14:36:07.963829Z",
"updated_at": "2022-09-04T14:36:07.963844Z",
"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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{
"id": "jvasp-113076",
"created_at": "2022-09-04T14:38:44.993954Z",
"updated_at": "2022-09-04T14:38:44.993976Z",
"structure_string": "Na1 Ca1 Mg1 Al1 Si4 O12\n1.0\n6.349267 0.012582 1.418645\n0.296288 6.342362 1.418645\n-0.017223 -0.016470 5.281143\nNa Ca Mg Al Si O\n1 1 1 1 4 12\ndirect\n0.300250 0.699750 0.499999 Na\n0.696305 0.303695 -0.000001 Ca\n0.910882 0.089118 0.499999 Mg\n0.096572 0.903428 -0.000001 Al\n0.806401 0.621289 0.472014 Si\n0.378711 0.193600 0.527984 Si\n0.195047 0.385482 0.016755 Si\n0.614519 0.804953 0.983242 Si\n0.375405 0.340822 0.752426 O\n0.659179 0.624596 0.247572 O\n0.806376 0.966586 0.903159 O\n0.033413 0.193625 0.096838 O\n0.193026 0.026401 0.637418 O\n0.614230 0.103909 0.435501 O\n0.375826 0.896885 0.057948 O\n0.103115 0.624174 0.942049 O\n0.333061 0.361994 0.252976 O\n0.896092 0.385771 0.564497 O\n0.973600 0.806974 0.362579 O\n0.638007 0.666939 0.747021 O\n",
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"elements": [
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],
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"density": 3.264932022493813,
"density_atomic": 0.09392114505982908,
"volume": 212.94459290567337,
"volume_molar": 6.411911562794313,
"formula_full": "Na1 Ca1 Mg1 Al1 Si4 O12",
"formula_reduced": "NaCaMgAl(SiO3)4",
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},
{
"id": "jvasp-29441",
"created_at": "2022-09-04T14:37:58.790441Z",
"updated_at": "2022-09-04T14:37:58.790458Z",
"structure_string": "Cd1 Hg4 C6 S6 Br4 N6\n1.0\n6.041147 0.000000 1.723344\n3.020574 8.907436 0.861672\n-0.190088 0.000000 12.116587\nCd Hg C S Br N\n1 4 6 6 4 6\ndirect\n0.035630 -0.000000 -0.000000 Cd\n0.474105 0.685701 0.378656 Hg\n0.852760 0.685701 0.621344 Hg\n0.159805 0.314300 0.378656 Hg\n0.538461 0.314300 0.621344 Hg\n0.933429 0.736423 0.854755 C\n0.788183 0.736423 0.145244 C\n0.524608 0.263577 0.145245 C\n0.259626 -0.000000 0.228591 C\n0.488217 -0.000000 0.771409 C\n0.669852 0.263577 0.854755 C\n0.257747 0.385668 0.175348 S\n0.658757 -0.000000 0.642852 S\n0.301609 -0.000000 0.357148 S\n0.433096 0.385668 0.824652 S\n0.643414 0.614333 0.175348 S\n0.818763 0.614333 0.824652 S\n0.061211 0.307597 0.599449 Br\n0.368809 0.692403 0.599448 Br\n0.660660 0.307597 0.400551 Br\n0.968257 0.692403 0.400551 Br\n0.232623 -0.000000 0.136316 N\n0.015838 0.820210 0.879082 N\n0.836047 0.179791 0.879082 N\n0.715130 0.179791 0.120917 N\n0.368939 -0.000000 0.863684 N\n0.894920 0.820210 0.120917 N\n",
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"elements": [
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],
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"volume_molar": 14.60759908421821,
"formula_full": "Cd1 Hg4 C6 S6 Br4 N6",
"formula_reduced": "CdHg4C6S6(Br2N3)2",
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{
"id": "jvasp-112379",
"created_at": "2022-09-04T14:38:39.574710Z",
"updated_at": "2022-09-04T14:38:39.574733Z",
"structure_string": "Ba2 Sr3 Ca1 Mg2 Si4 O16\n1.0\n5.502339 -0.000000 0.000000\n-2.751169 4.765166 0.000000\n-0.000000 -0.000000 13.998334\nBa Sr Ca Mg Si O\n2 3 1 2 4 16\ndirect\n0.333334 0.666667 0.251557 Ba\n0.333334 0.666667 0.748829 Ba\n0.666667 0.333334 0.920227 Sr\n0.000000 0.000000 0.080282 Sr\n0.000000 0.000000 0.578197 Sr\n0.666667 0.333334 0.417794 Ca\n0.333334 0.666667 0.001713 Mg\n0.333334 0.666667 0.498210 Mg\n0.000000 0.000000 0.864345 Si\n0.000000 0.000000 0.363351 Si\n0.666667 0.333334 0.633309 Si\n0.666667 0.333334 0.139709 Si\n0.158991 0.317981 0.912172 O\n0.158767 0.317535 0.410885 O\n0.158991 0.841010 0.912172 O\n0.158767 0.841233 0.410885 O\n0.983835 0.491918 0.585705 O\n0.983776 0.491888 0.091275 O\n0.508083 0.016165 0.585705 O\n0.666667 0.333334 0.748910 O\n0.508083 0.491918 0.585705 O\n0.508112 0.491888 0.091275 O\n0.000000 0.000000 0.749140 O\n0.000000 0.000000 0.248292 O\n0.682466 0.841233 0.410885 O\n0.666667 0.333334 0.256010 O\n0.508112 0.016224 0.091275 O\n0.682019 0.841010 0.912172 O\n",
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"elements": [
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],
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"density": 4.49953026403564,
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"volume": 367.030140341003,
"volume_molar": 7.89395417248598,
"formula_full": "Ba2 Sr3 Ca1 Mg2 Si4 O16",
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"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335747 4.335747 4.469991\n4.335747 -4.335747 4.469991\n4.335747 4.335747 -4.469991\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.971952 0.014792 0.349069 Na\n0.665724 0.622883 0.650932 Na\n0.377117 0.028048 0.042840 Na\n0.985208 0.334276 0.957161 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.490436 0.250312 0.732035 Si\n0.518277 0.758403 0.267966 Si\n0.749689 0.481723 0.240125 Si\n0.241597 0.509564 0.759876 Si\n0.000000 0.000000 0.000000 Cl\n0.306182 0.589261 0.017795 O\n0.410739 0.428534 0.716922 O\n0.003079 0.309719 0.610821 O\n0.690281 0.301101 0.693360 O\n0.607741 0.996921 0.306641 O\n0.282831 0.009918 0.566573 O\n0.443346 0.716259 0.433428 O\n0.283742 0.717170 0.727088 O\n0.990082 0.556654 0.272913 O\n0.711613 0.693818 0.283079 O\n0.571467 0.288388 0.982206 O\n0.698899 0.392259 0.389180 O\n",
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{
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}