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{
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"results": [
{
"id": "jvasp-95240",
"created_at": "2022-09-04T14:35:41.723256Z",
"updated_at": "2022-09-04T14:35:41.723278Z",
"structure_string": "H10 C2 S2 N4 Cl2 O8\n1.0\n5.853438 -0.204687 -0.021376\n-2.051928 8.050624 -1.452534\n0.013431 0.269186 6.653128\nH C S N Cl O\n10 2 2 4 2 8\ndirect\n0.834749 0.119564 0.722762 H\n0.165250 0.880436 0.277238 H\n0.430873 0.116309 0.534169 H\n0.569126 0.883691 0.465831 H\n0.625819 0.998316 0.849632 H\n0.374180 0.001684 0.150368 H\n0.424898 0.304744 0.113261 H\n0.575102 0.695256 0.886739 H\n0.260593 0.363875 0.448759 H\n0.739406 0.636124 0.551241 H\n0.420410 0.234579 0.821799 C\n0.579589 0.765421 0.178201 C\n0.773571 0.660812 0.235142 S\n0.226429 0.339188 0.764858 S\n0.504705 0.141563 0.680511 N\n0.495294 0.858437 0.319489 N\n0.660627 0.045960 0.715546 N\n0.339373 0.954040 0.284454 N\n0.951085 0.287301 0.218963 Cl\n0.048914 0.712698 0.781038 Cl\n0.821577 0.320110 0.398575 O\n0.932450 0.110914 0.166713 O\n0.067550 0.889086 0.833287 O\n0.498819 0.236585 0.011328 O\n0.501180 0.763415 0.988672 O\n0.254891 0.377907 0.298389 O\n0.745108 0.622093 0.701612 O\n0.178422 0.679890 0.601425 O\n",
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{
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"created_at": "2022-09-04T14:35:45.597351Z",
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"structure_string": "Ag2 Sb2 C12 N8 O4 F12\n1.0\n7.638114 -0.001538 0.117099\n1.113803 7.556469 0.117099\n0.133673 0.115391 10.402538\nAg Sb C N O F\n2 2 12 8 4 12\ndirect\n0.720662 0.279337 0.250000 Ag\n0.279336 0.720663 0.750000 Ag\n0.305708 0.694291 0.250000 Sb\n0.694290 0.305709 0.750000 Sb\n0.219433 0.054745 0.955198 C\n0.796477 0.626008 0.059669 C\n0.054745 0.219434 0.455198 C\n0.373991 0.203522 0.440331 C\n0.220583 0.183460 0.523366 C\n0.626007 0.796478 0.559669 C\n0.945254 0.780566 0.544802 C\n0.779416 0.816540 0.476635 C\n0.183459 0.220583 0.023365 C\n0.203521 0.373992 0.940331 C\n0.816539 0.779417 0.976635 C\n0.780565 0.945254 0.044802 C\n0.510168 0.778980 0.630698 N\n0.778980 0.510169 0.130697 N\n0.242397 0.923650 0.900130 N\n0.076350 0.757602 0.599870 N\n0.923649 0.242397 0.400130 N\n0.489830 0.221020 0.369303 N\n0.221019 0.489831 0.869303 N\n0.757602 0.076350 0.099870 N\n0.771161 0.861254 0.363605 O\n0.861253 0.771162 0.863605 O\n0.228838 0.138746 0.636396 O\n0.138746 0.228838 0.136396 O\n0.446342 0.837633 0.147309 F\n0.617501 0.503054 0.858680 F\n0.837632 0.446343 0.647309 F\n0.162366 0.553657 0.352691 F\n0.503053 0.617502 0.358680 F\n0.382497 0.496946 0.141320 F\n0.766600 0.106063 0.641681 F\n0.233399 0.893937 0.358319 F\n0.893936 0.233399 0.858319 F\n0.106063 0.766601 0.141681 F\n0.496945 0.382498 0.641320 F\n0.553656 0.162366 0.852691 F\n",
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"density": 2.7870863531520564,
"density_atomic": 0.06664262773853999,
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"volume_molar": 9.036469545628895,
"formula_full": "Ag2 Sb2 C12 N8 O4 F12",
"formula_reduced": "AgSbC6N4(OF3)2",
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{
"id": "jvasp-61909",
"created_at": "2022-09-04T14:35:41.488070Z",
"updated_at": "2022-09-04T14:35:41.488088Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335746 4.335746 4.469791\n4.335746 -4.335746 4.469791\n4.335746 4.335746 -4.469791\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.971967 0.014818 0.349074 Na\n0.665745 0.622893 0.650927 Na\n0.377107 0.028033 0.042851 Na\n0.985183 0.334256 0.957150 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.490437 0.250317 0.732035 Si\n0.518283 0.758403 0.267966 Si\n0.749683 0.481717 0.240119 Si\n0.241597 0.509564 0.759882 Si\n0.000000 0.000000 0.000000 Cl\n0.306178 0.589240 0.017800 O\n0.410760 0.428560 0.716938 O\n0.003076 0.309699 0.610824 O\n0.690302 0.301125 0.693378 O\n0.607747 0.996924 0.306623 O\n0.282834 0.009917 0.566545 O\n0.443372 0.716290 0.433456 O\n0.283710 0.717167 0.727083 O\n0.990083 0.556628 0.272918 O\n0.711622 0.693822 0.283063 O\n0.571441 0.288379 0.982201 O\n0.698875 0.392253 0.389177 O\n",
"nsites": 23,
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],
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"density": 2.3108900971767126,
"density_atomic": 0.0684310121744551,
"volume": 336.1049218644433,
"volume_molar": 8.80030934607165,
"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
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{
"id": "jvasp-62327",
"created_at": "2022-09-04T14:35:42.848609Z",
"updated_at": "2022-09-04T14:35:42.848627Z",
"structure_string": "Na2 Al2 B2 P4 H6 O20\n1.0\n4.001468 5.214294 -0.002673\n-4.001468 5.214294 -0.002673\n0.000000 4.126659 8.072413\nNa Al B P H O\n2 2 2 4 6 20\ndirect\n0.135133 0.864866 0.250000 Na\n0.864866 0.135134 0.750000 Na\n-0.000000 0.500000 0.000000 Al\n0.500000 -0.000000 0.500000 Al\n0.530917 0.469082 0.250000 B\n0.469082 0.530917 0.750000 B\n0.289867 0.156529 0.819333 P\n0.843470 0.710132 0.680667 P\n0.156529 0.289867 0.319334 P\n0.710132 0.843470 0.180667 P\n-0.000000 0.500000 0.500000 H\n0.314005 0.676276 0.565538 H\n0.676276 0.314004 0.065538 H\n0.685995 0.323723 0.434462 H\n0.323723 0.685995 0.934462 H\n0.500000 -0.000000 0.000000 H\n0.635303 0.042467 0.043492 O\n0.957532 0.364696 0.456508 O\n0.364696 0.957532 0.956508 O\n0.042467 0.635303 0.543492 O\n0.933291 0.715287 0.108885 O\n0.284712 0.066708 0.391116 O\n0.066708 0.284712 0.891115 O\n0.715287 0.933291 0.608885 O\n0.078805 0.274495 0.184841 O\n0.274495 0.078805 0.684841 O\n0.921195 0.725504 0.815160 O\n0.528204 0.689193 0.256572 O\n0.310806 0.471795 0.243428 O\n0.689193 0.528204 0.756572 O\n0.432700 0.700661 0.597640 O\n0.299339 0.567299 0.902360 O\n0.567299 0.299338 0.402360 O\n0.700661 0.432700 0.097641 O\n0.725504 0.921194 0.315160 O\n0.471795 0.310806 0.743428 O\n",
"nsites": 36,
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"elements": [
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"density": 2.816435022474888,
"density_atomic": 0.10684162222791944,
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"volume_molar": 5.636511908395863,
"formula_full": "Na2 Al2 B2 P4 H6 O20",
"formula_reduced": "NaAlBP2H3O10",
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},
{
"id": "jvasp-40242",
"created_at": "2022-09-04T14:37:54.596586Z",
"updated_at": "2022-09-04T14:37:54.596613Z",
"structure_string": "Rb2 Zn2 H4 Se4 Cl2 O12\n1.0\n0.000000 6.454022 -0.002285\n6.022929 0.000000 0.000000\n0.000000 -2.459622 -10.571489\nRb Zn H Se Cl O\n2 2 4 4 2 12\ndirect\n0.000000 0.835713 0.250000 Rb\n0.000000 0.164287 0.750000 Rb\n0.500000 0.441026 0.250000 Zn\n0.500000 0.558974 0.750000 Zn\n0.072495 0.343043 0.090406 H\n0.927505 0.343043 0.409593 H\n0.072495 0.656957 0.590406 H\n0.927505 0.656957 0.909593 H\n0.704087 0.306842 0.011601 Se\n0.295912 0.306842 0.488398 Se\n0.704088 0.693158 0.511601 Se\n0.295912 0.693158 0.988398 Se\n0.500000 0.944169 0.750000 Cl\n0.500000 0.055831 0.250000 Cl\n0.969329 0.212300 0.076777 O\n0.683105 0.516880 0.114288 O\n0.243201 0.548217 0.116163 O\n0.756799 0.548217 0.383837 O\n0.316895 0.516880 0.385712 O\n0.030671 0.212300 0.423222 O\n0.969329 0.787700 0.576777 O\n0.683105 0.483120 0.614288 O\n0.243201 0.451783 0.616163 O\n0.756799 0.451783 0.883837 O\n0.316895 0.483120 0.885712 O\n0.030671 0.787700 0.923222 O\n",
"nsites": 26,
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"elements": [
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],
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"formula_full": "Rb2 Zn2 H4 Se4 Cl2 O12",
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{
"id": "jvasp-57178",
"created_at": "2022-09-04T14:37:35.148702Z",
"updated_at": "2022-09-04T14:37:35.148720Z",
"structure_string": "K1 Na1 Mg2 Si4 O10 F2\n1.0\n5.279737 0.008903 -0.491698\n-2.679157 4.549486 -0.491698\n-0.056589 -0.099192 10.203134\nK Na Mg Si O F\n1 1 2 4 10 2\ndirect\n0.500000 0.500000 -0.000000 K\n0.000000 0.000000 0.500000 Na\n0.333808 0.666193 0.500000 Mg\n0.666192 0.333808 0.500000 Mg\n0.748680 0.088541 0.777028 Si\n0.911459 0.251320 0.222971 Si\n0.088541 0.748681 0.777028 Si\n0.251320 0.911459 0.222971 Si\n0.936882 0.443850 0.843951 O\n0.322423 0.959668 0.382694 O\n0.063118 0.556150 0.156048 O\n0.677577 0.040333 0.617305 O\n0.050975 0.050975 0.165575 O\n0.949025 0.949026 0.834424 O\n0.556150 0.063118 0.156048 O\n0.443850 0.936883 0.843951 O\n0.040333 0.677577 0.617305 O\n0.959667 0.322423 0.382694 O\n0.593442 0.593442 0.389203 F\n0.406558 0.406558 0.610796 F\n",
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"density_atomic": 0.08169632699128838,
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"formula_full": "K1 Na1 Mg2 Si4 O10 F2",
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{
"id": "jvasp-51693",
"created_at": "2022-09-04T14:37:35.608639Z",
"updated_at": "2022-09-04T14:37:35.608663Z",
"structure_string": "K1 Cu2 P2 H3 O8 F2\n1.0\n4.584763 -0.039240 3.191494\n-3.677356 6.875089 0.000000\n-4.584763 0.039240 3.191494\nK Cu P H O F\n1 2 2 3 8 2\ndirect\n0.000000 0.000000 0.000000 K\n-0.000000 0.500000 0.500000 Cu\n0.499999 0.500000 0.000000 Cu\n0.566557 0.764147 0.433442 P\n0.433441 0.235853 0.566557 P\n-0.000000 0.500000 0.000000 H\n0.199461 0.713743 0.800537 H\n0.800537 0.286257 0.199462 H\n0.151614 0.570711 0.848385 O\n0.848384 0.429289 0.151614 O\n0.331339 0.267664 0.265130 O\n0.734869 0.267664 0.668659 O\n0.687456 0.684399 0.312543 O\n0.265129 0.732336 0.331340 O\n0.312543 0.315601 0.687456 O\n0.668659 0.732336 0.734869 O\n0.686886 0.001207 0.313112 F\n0.313112 -0.001207 0.686886 F\n",
"nsites": 18,
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"density_atomic": 0.08987646817986046,
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"formula_full": "K1 Cu2 P2 H3 O8 F2",
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{
"id": "jvasp-38877",
"created_at": "2022-09-04T14:37:54.669996Z",
"updated_at": "2022-09-04T14:37:54.670021Z",
"structure_string": "Na2 H12 C2 N4 Cl2 O4\n1.0\n-0.000001 5.068541 0.000021\n6.426169 0.000000 -0.039771\n-3.136918 -2.534306 -8.713843\nNa H C N Cl O\n2 12 2 4 2 4\ndirect\n0.686651 0.737192 0.000525 Na\n0.686131 0.262811 0.999480 Na\n0.122652 0.457368 0.912833 H\n0.014062 0.109570 0.667371 H\n0.573962 0.538515 0.637977 H\n0.906086 0.667362 0.530178 H\n0.539198 0.883237 0.513147 H\n0.204230 0.953460 0.911093 H\n0.375924 0.332640 0.469826 H\n0.935979 0.461488 0.362030 H\n0.346675 0.890427 0.332622 H\n0.293137 0.046533 0.088905 H\n0.209828 0.542641 0.087163 H\n0.026065 0.116759 0.486850 H\n0.639374 0.668535 0.325498 C\n0.313894 0.331459 0.674503 C\n0.105669 0.169810 0.603339 N\n0.438250 0.400099 0.586477 N\n0.502306 0.830181 0.396657 N\n0.851755 0.599897 0.413527 N\n0.025712 0.107791 0.235887 Cl\n0.789815 0.892220 0.764113 Cl\n0.572750 0.584318 0.180233 O\n0.370002 -0.000004 -0.000000 O\n0.040024 0.500008 -0.000000 O\n0.392531 0.415678 0.819767 O\n",
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"volume_molar": 6.588527838362278,
"formula_full": "Na2 H12 C2 N4 Cl2 O4",
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{
"id": "jvasp-48330",
"created_at": "2022-09-04T14:36:14.485746Z",
"updated_at": "2022-09-04T14:36:14.485773Z",
"structure_string": "Na6 Li2 Mn2 B2 P2 O14\n1.0\n0.000000 5.122899 0.112130\n6.513906 0.000000 0.000000\n0.000000 -0.576811 -9.972217\nNa Li Mn B P O\n6 2 2 2 2 14\ndirect\n0.244885 0.750000 0.052991 Na\n0.799288 0.001021 0.226073 Na\n0.799288 0.498980 0.226073 Na\n0.200712 0.501021 0.773928 Na\n0.200712 0.998980 0.773928 Na\n0.755116 0.250000 0.947009 Na\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.327299 0.250000 0.311775 Mn\n0.672701 0.750000 0.688225 Mn\n0.274748 0.250000 0.060536 B\n0.725253 0.750000 0.939465 B\n0.644555 0.250000 0.581816 P\n0.355446 0.750000 0.418184 P\n0.940964 0.750000 0.863146 O\n0.743782 0.750000 0.076175 O\n0.059036 0.250000 0.136854 O\n0.515605 0.250000 0.137552 O\n0.225402 0.942637 0.347700 O\n0.225402 0.557364 0.347700 O\n0.736305 0.250000 0.434584 O\n0.655739 0.750000 0.417289 O\n0.344261 0.250000 0.582712 O\n0.263696 0.750000 0.565416 O\n0.774598 0.442636 0.652300 O\n0.774598 0.057364 0.652300 O\n0.484395 0.750000 0.862448 O\n0.256219 0.250000 0.923825 O\n",
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"volume": 332.3523991088878,
"volume_molar": 7.148117604847931,
"formula_full": "Na6 Li2 Mn2 B2 P2 O14",
"formula_reduced": "Na3LiMnBPO7",
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},
{
"id": "jvasp-61109",
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