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{
"id": "jvasp-116732",
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"structure_string": "Na12 Fe4 O12\n1.0\n5.740055 0.024936 0.040766\n-2.438874 5.275413 -0.024774\n-0.091623 0.018119 12.597118\nNa Fe O\n12 4 12\ndirect\n0.860660 0.307608 0.778702 Na\n0.639340 0.192407 0.278691 Na\n0.238830 0.782108 0.484093 Na\n0.360641 0.807619 0.721308 Na\n0.738866 0.282083 0.015928 Na\n0.761186 0.217900 0.515903 Na\n0.295979 0.360188 0.597869 Na\n0.204043 0.139795 0.097866 Na\n0.704024 0.639811 0.402137 Na\n0.795993 0.860191 0.902129 Na\n0.261169 0.717883 0.984090 Na\n0.139344 0.692398 0.221300 Na\n0.826349 0.743155 0.663087 Fe\n0.673621 0.756836 0.163071 Fe\n0.173635 0.256840 0.336912 Fe\n0.326377 0.243174 0.836928 Fe\n0.578252 0.549011 0.772287 O\n0.921730 0.950965 0.272288 O\n0.421723 0.450994 0.227705 O\n0.078258 0.049016 0.727719 O\n0.500508 0.953670 0.126841 O\n-0.000560 0.546342 0.626837 O\n0.120120 0.300309 0.938605 O\n0.379930 0.199714 0.438601 O\n0.879903 0.699698 0.061404 O\n0.620074 0.800279 0.561392 O\n0.499489 0.046348 0.873164 O\n0.000545 0.453660 0.373154 O\n",
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{
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"structure_string": "Ca4 Si10 N16\n1.0\n5.636627 0.000000 0.000000\n-2.818313 6.693892 -2.710677\n0.000000 0.001639 9.748914\nCa Si N\n4 10 16\ndirect\n0.236822 0.002496 0.002714 Ca\n0.862892 0.218618 0.197717 Ca\n0.355727 0.218618 0.697717 Ca\n0.765674 0.002496 0.502713 Ca\n0.253939 0.115401 0.353478 Si\n0.861463 0.115401 0.853477 Si\n0.546958 0.511056 0.317522 Si\n0.964098 0.511056 0.817522 Si\n0.257539 0.508265 0.062904 Si\n0.250727 0.508265 0.562904 Si\n0.155336 0.724745 0.368203 Si\n0.569410 0.724745 0.868203 Si\n0.853559 0.711524 0.126058 Si\n0.857967 0.711524 0.626058 Si\n0.623993 0.973464 0.930199 N\n0.277681 0.589111 0.914972 N\n0.139927 0.257083 0.497343 N\n0.553780 0.590607 0.169284 N\n0.036827 0.590607 0.669284 N\n0.056133 0.607104 0.175718 N\n0.550972 0.607104 0.675718 N\n0.984995 0.962741 0.217879 N\n0.977749 0.962741 0.717879 N\n0.820603 0.668765 0.934973 N\n0.848164 0.668765 0.434974 N\n0.477060 0.261819 0.272931 N\n0.784760 0.261819 0.772931 N\n0.311432 0.589111 0.414972 N\n0.117156 0.257083 0.997343 N\n0.349473 0.973464 0.430199 N\n",
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{
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"structure_string": "Sc2 Al4\n1.0\n-3.795900 -3.795900 0.000000\n-3.795900 -0.000000 -3.795900\n0.000000 -3.795900 -3.795900\nSc Al\n2 4\ndirect\n0.125000 0.125000 0.125000 Sc\n0.875000 0.875000 0.875000 Sc\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n",
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{
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"updated_at": "2022-09-04T14:36:00.227729Z",
"structure_string": "Sc2 Al4\n1.0\n4.649008 -0.000000 2.684105\n1.549669 4.383126 2.684105\n-0.000000 -0.000000 5.368211\nSc Al\n2 4\ndirect\n0.875000 0.875001 0.875001 Sc\n0.125000 0.125000 0.125000 Sc\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000001 Al\n-0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n",
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{
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"updated_at": "2022-09-04T14:36:44.987835Z",
"structure_string": "S2 N2\n1.0\n0.000000 0.000000 3.804322\n3.659412 0.000000 0.000000\n0.000000 3.659412 0.000000\nS N\n2 2\ndirect\n0.172174 0.000000 0.500000 S\n0.827825 0.500000 0.000000 S\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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{
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"updated_at": "2022-09-04T14:38:42.168019Z",
"structure_string": "Na1 P1 O2\n1.0\n3.119579 -0.000000 0.000000\n-0.000000 3.119579 0.000000\n0.000000 0.000000 4.883729\nNa P O\n1 1 2\ndirect\n0.000000 0.000000 0.288991 Na\n0.500000 0.500000 0.811586 P\n0.000000 0.000000 0.772845 O\n0.500000 0.500000 0.126578 O\n",
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},
{
"id": "jvasp-11311",
"created_at": "2022-09-04T14:37:16.903190Z",
"updated_at": "2022-09-04T14:37:16.903206Z",
"structure_string": "Ca2 V2 F10\n1.0\n5.591628 -0.007590 -0.035681\n1.776922 5.302854 -0.025788\n2.663945 1.900651 6.911191\nCa V F\n2 2 10\ndirect\n0.455719 0.546593 0.249373 Ca\n0.546561 0.455748 0.749448 Ca\n0.001123 0.001190 0.999413 V\n0.001143 0.001156 0.499410 V\n0.917014 0.085939 0.749244 F\n0.085253 0.916374 0.249577 F\n0.795094 0.747303 0.619329 F\n0.255986 0.206109 0.879921 F\n0.282874 0.689554 0.969677 F\n0.312161 0.718634 0.529448 F\n0.719387 0.312870 0.029112 F\n0.690117 0.283649 0.469379 F\n0.746195 0.796351 0.118925 F\n0.207227 0.254976 0.379454 F\n",
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{
"id": "jvasp-56696",
"created_at": "2022-09-04T14:38:33.215922Z",
"updated_at": "2022-09-04T14:38:33.215940Z",
"structure_string": "K4 V4 O4 F16\n1.0\n0.000000 5.482749 -0.023283\n13.503203 0.000000 0.000000\n0.000000 -0.539139 -5.435059\nK V O F\n4 4 4 16\ndirect\n0.493396 0.882093 0.268580 K\n0.993396 0.617907 0.268580 K\n0.506604 0.117907 0.731420 K\n0.006604 0.382093 0.731420 K\n0.484410 0.644597 0.795624 V\n0.984411 0.855403 0.795623 V\n0.515589 0.355403 0.204376 V\n0.015589 0.144597 0.204376 V\n0.792487 0.080174 0.290464 O\n0.207513 0.919825 0.709536 O\n0.292486 0.419825 0.290464 O\n0.707513 0.580174 0.709536 O\n0.659021 0.754679 0.931292 F\n0.219854 0.564548 0.714901 F\n0.719854 0.935452 0.714900 F\n0.159021 0.745320 0.931292 F\n0.780146 0.435452 0.285099 F\n0.977092 0.894328 0.113779 F\n0.393184 0.719439 0.525339 F\n0.280146 0.064548 0.285099 F\n0.022908 0.105671 0.886221 F\n0.606816 0.280561 0.474661 F\n0.893184 0.780561 0.525339 F\n0.340979 0.245320 0.068708 F\n0.106816 0.219439 0.474661 F\n0.522908 0.394328 0.886220 F\n0.840979 0.254679 0.068708 F\n0.477092 0.605671 0.113779 F\n",
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{
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"created_at": "2022-09-04T14:36:10.280431Z",
"updated_at": "2022-09-04T14:36:10.280455Z",
"structure_string": "Ca4 Mg4 Si4 O16\n1.0\n4.857627 -0.000000 0.000000\n0.000000 6.397389 0.000000\n0.000000 0.000000 11.133673\nCa Mg Si O\n4 4 4 16\ndirect\n0.522073 0.250000 0.776358 Ca\n0.977928 0.250000 0.276358 Ca\n0.022073 0.750000 0.723642 Ca\n0.477927 0.750000 0.223642 Ca\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.587595 0.750000 0.918989 Si\n0.912405 0.750000 0.418989 Si\n0.412405 0.250000 0.081010 Si\n0.087595 0.250000 0.581010 Si\n0.248747 0.750000 0.422996 O\n0.748747 0.250000 0.077004 O\n0.227957 0.456132 0.647355 O\n0.752122 0.750000 0.552195 O\n0.252122 0.250000 0.947804 O\n0.247879 0.250000 0.447804 O\n0.747879 0.750000 0.052195 O\n0.727957 0.956132 0.852645 O\n0.227957 0.043868 0.647355 O\n0.272044 0.456132 0.147355 O\n0.772044 0.543868 0.352645 O\n0.272044 0.043868 0.147355 O\n0.772044 0.956132 0.352645 O\n0.727957 0.543868 0.852645 O\n0.251254 0.750000 0.922996 O\n0.751254 0.250000 0.577003 O\n",
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"volume": 345.99146435838577,
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"formula_full": "Ca4 Mg4 Si4 O16",
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{
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"created_at": "2022-09-04T14:36:45.939623Z",
"updated_at": "2022-09-04T14:36:45.939642Z",
"structure_string": "Rb3 Bi1 Cl6\n1.0\n7.009034 -0.000000 4.046668\n2.336345 6.608181 4.046668\n-0.000000 -0.000000 8.093336\nRb Bi Cl\n3 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500001 Rb\n0.000000 0.000000 0.000000 Bi\n0.763996 0.236003 0.236004 Cl\n0.236003 0.236003 0.763998 Cl\n0.236002 0.763997 0.763998 Cl\n0.236002 0.763997 0.236004 Cl\n0.763996 0.236003 0.763998 Cl\n0.763996 0.763997 0.236004 Cl\n",
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{
"id": "jvasp-57532",
"created_at": "2022-09-04T14:38:32.211530Z",
"updated_at": "2022-09-04T14:38:32.211551Z",
"structure_string": "Na4 Sr1 Si3 O9\n1.0\n6.186034 0.034304 -2.161506\n-3.065092 5.498856 -2.297861\n-0.028873 -0.063238 6.655884\nNa Sr Si O\n4 1 3 9\ndirect\n0.498635 0.498635 -0.002731 Na\n0.531288 0.031288 0.062576 Na\n0.458769 0.457536 0.479190 Na\n0.020421 0.021654 0.479190 Na\n0.984060 0.484060 0.968119 Sr\n0.492936 0.963503 0.531533 Si\n0.959265 0.959264 0.918529 Si\n0.038597 0.568032 0.531534 Si\n0.763287 0.001077 0.720164 O\n0.218431 0.208772 0.061738 O\n0.515908 0.229878 0.642897 O\n0.956877 0.719087 0.720164 O\n0.126990 0.413019 0.642897 O\n0.821582 0.435615 0.249224 O\n0.290002 0.790001 0.580003 O\n0.427643 0.813610 0.249225 O\n0.843307 0.852966 0.061737 O\n",
"nsites": 17,
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"volume": 225.44834164163035,
"volume_molar": 7.986362632202749,
"formula_full": "Na4 Sr1 Si3 O9",
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{
"id": "jvasp-95598",
"created_at": "2022-09-04T14:36:21.018998Z",
"updated_at": "2022-09-04T14:36:21.019025Z",
"structure_string": "Sb2 H6 C4 O8 F12\n1.0\n4.758001 4.481604 -4.263357\n-4.758001 4.481604 4.263357\n-0.034685 0.000000 8.502744\nSb H C O F\n2 6 4 8 12\ndirect\n0.142240 0.140330 0.503334 Sb\n0.859669 0.857760 0.003334 Sb\n0.430950 0.065554 0.971394 H\n0.934445 0.569050 0.471394 H\n0.620080 0.102821 0.478072 H\n0.897178 0.379919 0.978072 H\n0.383773 0.597888 0.313199 H\n0.402111 0.616226 0.813199 H\n0.522546 0.070753 0.232092 C\n0.929247 0.477453 0.732092 C\n0.488662 0.838043 0.357571 C\n0.161957 0.511337 0.857571 C\n0.236140 0.468327 0.042318 O\n0.531672 0.763859 0.542318 O\n0.250974 0.587184 0.736315 O\n0.412814 0.749025 0.236315 O\n0.818318 0.407457 0.824248 O\n0.592542 0.181682 0.324248 O\n0.840385 0.515725 0.538592 O\n0.484274 0.159615 0.038592 O\n0.043821 0.236784 0.601517 F\n0.763215 0.956179 0.101517 F\n0.244618 0.038941 0.413728 F\n0.961058 0.755381 0.913728 F\n0.332099 0.980829 0.797689 F\n0.019170 0.667900 0.297690 F\n0.946764 0.306044 0.215360 F\n0.693956 0.053235 0.715360 F\n0.938545 0.916547 0.518199 F\n0.083452 0.061454 0.018199 F\n0.349023 0.363298 0.489973 F\n0.636702 0.650976 0.989973 F\n",
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]
}