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"structure_string": "Ca4 Al2 H22 C1 O20\n1.0\n5.706138 0.013519 0.748200\n0.857457 7.597689 3.467082\n0.061282 -0.088358 9.700647\nCa Al H C O\n4 2 22 1 20\ndirect\n0.523471 0.117126 0.802988 Ca\n0.481223 0.883980 0.196058 Ca\n0.016522 0.619706 0.310569 Ca\n0.978684 0.378706 0.698460 Ca\n0.003949 0.997270 0.000696 Al\n0.495803 0.502730 0.504932 Al\n0.234570 0.997434 0.476865 H\n0.969964 0.973790 0.537771 H\n0.219584 0.502545 0.037017 H\n0.856936 0.526281 0.930998 H\n0.062202 0.632308 0.820861 H\n0.557210 0.140475 0.318995 H\n0.287388 0.213274 0.271915 H\n0.447797 0.863608 0.677218 H\n0.701750 0.784794 0.735292 H\n0.465601 0.482848 0.777063 H\n0.487677 0.506568 0.994526 H\n0.032005 0.011895 0.731286 H\n0.520647 0.512002 0.235197 H\n0.826829 0.735243 0.007110 H\n0.324418 0.774425 0.965523 H\n0.685149 0.217824 0.042138 H\n0.187649 0.257768 0.997193 H\n0.657825 0.771619 0.499202 H\n0.817091 0.288800 0.456942 H\n0.168544 0.722131 0.542015 H\n0.979296 0.001555 0.259447 H\n0.341435 0.237755 0.501986 H\n0.879638 0.323945 0.202206 C\n0.739956 0.407023 0.093889 O\n0.430565 0.571390 0.296795 O\n0.131176 0.929851 0.568200 O\n0.336158 0.560252 0.949551 O\n0.903870 0.602343 0.821632 O\n0.396450 0.104062 0.320554 O\n0.605775 0.894986 0.674319 O\n0.563158 0.431832 0.711368 O\n0.936184 0.065856 0.795615 O\n0.692067 0.111737 0.022232 O\n0.185322 0.610114 0.529947 O\n0.806002 0.390762 0.483307 O\n0.644255 0.717343 0.429330 O\n0.348863 0.287732 0.575669 O\n0.315231 0.887411 0.975031 O\n0.853115 0.784538 0.077833 O\n0.154567 0.211028 0.926160 O\n0.079149 0.383700 0.195912 O\n0.067250 0.929713 0.207185 O\n0.821989 0.184826 0.315963 O\n",
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{
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"structure_string": "Na12 Al4 P12 N4 O36\n1.0\n9.311966 -0.000000 0.000000\n-0.000000 9.311966 0.000000\n0.000000 0.000000 9.311966\nNa Al P N O\n12 4 12 4 36\ndirect\n0.762894 0.737107 0.262894 Na\n0.737107 0.262894 0.762894 Na\n0.262894 0.762894 0.737107 Na\n0.237106 0.237106 0.237106 Na\n0.141956 0.358044 0.641956 Na\n0.358044 0.641956 0.141956 Na\n0.641956 0.141956 0.358044 Na\n0.451902 0.451902 0.451902 Na\n0.858044 0.858044 0.858044 Na\n0.048098 0.548098 0.951902 Na\n0.951902 0.048098 0.548098 Na\n0.548098 0.951902 0.048098 Na\n0.168833 0.831167 0.331167 Al\n0.668834 0.668834 0.668834 Al\n0.831167 0.331167 0.168833 Al\n0.331167 0.168833 0.831167 Al\n0.328375 0.079994 0.508821 P\n0.008821 0.171625 0.920007 P\n0.920007 0.008821 0.171625 P\n0.991179 0.671625 0.579994 P\n0.491179 0.828375 0.420007 P\n0.579994 0.991179 0.671625 P\n0.828375 0.420007 0.491179 P\n0.671625 0.579994 0.991179 P\n0.420007 0.491179 0.828375 P\n0.079994 0.508821 0.328375 P\n0.171625 0.920007 0.008821 P\n0.508821 0.328375 0.079994 P\n0.942548 0.557453 0.442548 N\n0.557453 0.442548 0.942548 N\n0.442548 0.942548 0.557453 N\n0.057452 0.057452 0.057452 N\n0.983798 0.902755 0.281686 O\n0.148564 0.249203 0.878827 O\n0.378826 0.351437 0.750798 O\n0.121174 0.648564 0.250798 O\n0.648564 0.250798 0.121174 O\n0.250798 0.121174 0.648564 O\n0.940234 0.086570 0.800176 O\n0.059767 0.586570 0.699825 O\n0.300175 0.559767 0.913430 O\n0.559767 0.913430 0.300175 O\n0.699825 0.059767 0.586570 O\n0.913430 0.300175 0.559767 O\n0.586570 0.699825 0.059767 O\n0.351437 0.750798 0.378826 O\n0.800176 0.940234 0.086570 O\n0.902755 0.281686 0.983798 O\n0.851437 0.749203 0.621174 O\n0.621174 0.851437 0.749203 O\n0.097245 0.781686 0.516203 O\n0.597245 0.718314 0.483798 O\n0.516203 0.097245 0.781686 O\n0.483798 0.597245 0.718314 O\n0.781686 0.516203 0.097245 O\n0.281686 0.983798 0.902755 O\n0.413430 0.199825 0.440234 O\n0.086570 0.800176 0.940234 O\n0.440234 0.413430 0.199825 O\n0.878827 0.148564 0.249203 O\n0.016203 0.402755 0.218314 O\n0.402755 0.218314 0.016203 O\n0.218314 0.016203 0.402755 O\n0.249203 0.878827 0.148564 O\n0.749203 0.621174 0.851437 O\n0.750798 0.378826 0.351437 O\n0.199825 0.440234 0.413430 O\n0.718314 0.483798 0.597245 O\n",
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{
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"structure_string": "Tl6 Cu6 H6 C6 O24\n1.0\n10.992189 -0.000000 0.000000\n-5.496094 9.519515 -0.000000\n-0.000000 -0.000000 6.072120\nTl Cu H C O\n6 6 6 6 24\ndirect\n0.867695 0.720564 0.250000 Tl\n0.852869 0.132305 0.250000 Tl\n0.279437 0.147132 0.250000 Tl\n0.132305 0.279437 0.750000 Tl\n0.147132 0.867695 0.750000 Tl\n0.720564 0.852869 0.750000 Tl\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.803494 0.403778 0.250000 H\n0.600284 0.196506 0.250000 H\n0.596223 0.399716 0.250000 H\n0.196507 0.596223 0.750000 H\n0.399717 0.803494 0.750000 H\n0.403778 0.600284 0.750000 H\n0.428969 0.192699 0.750000 C\n0.807301 0.236270 0.750000 C\n0.763731 0.571032 0.750000 C\n0.571032 0.807301 0.250000 C\n0.192700 0.763731 0.250000 C\n0.236270 0.428969 0.250000 C\n0.719826 0.104305 0.750000 O\n0.104305 0.384479 0.250000 O\n0.615522 0.719826 0.250000 O\n0.280175 0.895696 0.250000 O\n0.302702 0.449851 0.062226 O\n0.550150 0.852851 0.062226 O\n0.147150 0.697298 0.062226 O\n0.697298 0.550149 0.562226 O\n0.449851 0.147149 0.562226 O\n0.852851 0.302702 0.562226 O\n0.697298 0.550149 0.937774 O\n0.449851 0.147149 0.937774 O\n0.302702 0.449851 0.437774 O\n0.550150 0.852851 0.437774 O\n0.147150 0.697298 0.437774 O\n0.495934 0.607226 0.750000 O\n0.392775 0.888708 0.750000 O\n0.111293 0.504067 0.750000 O\n0.504067 0.392775 0.250000 O\n0.607226 0.111292 0.250000 O\n0.888708 0.495933 0.250000 O\n0.384479 0.280174 0.750000 O\n0.852851 0.302702 0.937774 O\n0.895696 0.615522 0.750000 O\n",
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"structure_string": "Li3 Al1 Mo2 As2 O14\n1.0\n5.088432 -0.078471 -1.081414\n-1.669379 5.173451 -0.572711\n0.046023 0.002218 9.478133\nLi Al Mo As O\n3 1 2 2 14\ndirect\n0.183795 0.384005 0.818398 Li\n0.816204 0.615996 0.181602 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Al\n0.497018 0.837241 0.354634 Mo\n0.502981 0.162760 0.645366 Mo\n0.155295 0.226582 0.176752 As\n0.844704 0.773418 0.823249 As\n0.720210 0.667833 0.410477 O\n0.441232 0.136959 0.823474 O\n0.844995 0.497366 0.709295 O\n0.279789 0.332167 0.589523 O\n0.867494 0.026037 0.729807 O\n0.155004 0.502634 0.290705 O\n0.446046 0.296244 0.108451 O\n0.558767 0.863042 0.176526 O\n0.322035 0.835253 0.538909 O\n0.677964 0.164747 0.461092 O\n0.124582 0.805012 0.963379 O\n0.553953 0.703757 0.891549 O\n0.875417 0.194989 0.036621 O\n0.132505 0.973963 0.270193 O\n",
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"structure_string": "Ba1 Al3 P2 H2 O14\n1.0\n5.344648 3.229111 -3.551498\n-5.344648 3.229111 3.551498\n0.224289 0.000000 7.447078\nBa Al P H O\n1 3 2 2 14\ndirect\n0.000579 -0.000579 0.001257 Ba\n0.000582 0.999417 0.501255 Al\n0.500582 0.999416 0.501249 Al\n0.000583 0.499418 0.501249 Al\n0.276811 0.723188 0.882192 P\n0.724352 0.275647 0.120307 P\n0.326574 0.673425 0.348422 H\n0.674578 0.325422 0.654051 H\n0.024913 0.214846 0.593314 O\n0.785153 0.975087 0.593314 O\n0.688299 0.311701 0.534145 O\n0.312864 0.687135 0.468342 O\n0.882066 0.500345 0.209632 O\n0.499654 0.117933 0.209632 O\n0.134376 0.865623 0.782811 O\n0.119097 0.498491 0.792864 O\n0.866790 0.133210 0.219698 O\n0.976258 0.783986 0.409200 O\n0.655143 0.344857 0.881554 O\n0.346022 0.653978 0.120947 O\n0.501508 0.880902 0.792864 O\n0.216014 0.023741 0.409200 O\n",
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{
"id": "jvasp-52803",
"created_at": "2022-09-04T14:36:15.259714Z",
"updated_at": "2022-09-04T14:36:15.259738Z",
"structure_string": "Na1 Ca1 Fe2 Si4 O12\n1.0\n5.150350 0.141722 1.228950\n1.030649 6.518486 0.633616\n-0.222107 0.085997 6.625530\nNa Ca Fe Si O\n1 1 2 4 12\ndirect\n0.250000 0.700300 0.299701 Na\n0.750000 0.304243 0.695758 Ca\n0.249999 0.087813 0.912187 Fe\n0.750000 0.900674 0.099327 Fe\n0.268815 0.196498 0.381480 Si\n0.231184 0.618521 0.803503 Si\n0.764948 0.382960 0.195789 Si\n0.735052 0.804212 0.617041 Si\n0.648705 0.972412 0.793769 O\n0.851294 0.206231 0.027588 O\n0.684628 0.615465 0.103195 O\n0.501202 0.663634 0.634790 O\n0.505329 0.332425 0.373006 O\n0.179493 0.110982 0.617302 O\n0.142350 0.798365 0.966437 O\n0.357649 0.033564 0.201635 O\n0.815372 0.896806 0.384536 O\n-0.005329 0.626995 0.667576 O\n0.320506 0.382698 0.889019 O\n0.998798 0.365210 0.336367 O\n",
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"density_atomic": 0.08966384016557795,
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"formula_full": "Na1 Ca1 Fe2 Si4 O12",
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{
"id": "jvasp-98628",
"created_at": "2022-09-04T14:36:15.276838Z",
"updated_at": "2022-09-04T14:36:15.276859Z",
"structure_string": "Rb1 Co1 H24 C14 N8\n1.0\n-4.331392 4.331392 6.092309\n4.331392 -4.331392 6.092309\n4.331392 4.331392 -6.092309\nRb Co H C N\n1 1 24 14 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Co\n0.463673 0.189296 0.391491 H\n0.797805 0.072182 0.608509 H\n0.072182 0.463673 0.274376 H\n0.536327 0.810704 0.608509 H\n0.202194 0.927818 0.391491 H\n0.810704 0.202194 0.274376 H\n0.927818 0.536327 0.725623 H\n0.632585 0.292689 0.676669 H\n0.616019 0.955916 0.323331 H\n0.292689 0.616019 0.660103 H\n0.955916 0.632585 0.339897 H\n0.189296 0.797805 0.725623 H\n0.383980 0.044084 0.676669 H\n0.707311 0.383981 0.339897 H\n0.044084 0.367414 0.660103 H\n0.601932 0.437388 0.576649 H\n0.860738 0.025283 0.423351 H\n0.437388 0.860738 0.835455 H\n0.025283 0.601932 0.164545 H\n0.398068 0.562612 0.423351 H\n0.139261 -0.025283 0.576649 H\n0.367415 0.707311 0.323331 H\n0.562612 0.139262 0.164545 H\n-0.025283 0.398067 0.835455 H\n0.400012 0.703922 0.461055 C\n0.061044 0.599988 0.303910 C\n0.599988 0.296078 0.538944 C\n0.757134 0.061044 0.461055 C\n0.242866 0.938956 0.538944 C\n0.296078 0.757134 0.696090 C\n0.703922 0.242866 0.303910 C\n0.126673 0.177788 0.304460 C\n0.873327 0.822212 0.695539 C\n0.822212 0.126673 0.948885 C\n0.177788 0.873327 0.051115 C\n0.155476 0.155476 -0.000000 C\n0.844524 0.844524 -0.000000 C\n0.938956 0.400012 0.696090 C\n0.750000 0.250000 0.500000 N\n0.748340 0.748340 -0.000000 N\n0.251660 0.251660 0.000000 N\n0.286160 0.792169 0.078329 N\n0.713840 0.207830 0.921671 N\n0.207830 0.286159 0.493990 N\n0.792169 0.713840 0.506010 N\n0.250000 0.750000 0.500000 N\n",
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},
{
"id": "jvasp-85366",
"created_at": "2022-09-04T14:35:55.667022Z",
"updated_at": "2022-09-04T14:35:55.667057Z",
"structure_string": "K2 Fe1 Cu1 C6 N6\n1.0\n6.133066 -0.153092 3.285873\n1.783807 5.730518 3.545344\n-0.189350 0.148647 6.966177\nK Fe Cu C N\n2 1 1 6 6\ndirect\n0.711122 0.756053 0.755619 K\n0.288912 0.243954 0.244342 K\n-0.000001 -0.000005 -0.000003 Fe\n0.499978 0.500020 0.500018 Cu\n0.090671 0.823484 0.822994 C\n0.909324 0.176508 0.177009 C\n0.219651 0.778602 0.154496 C\n0.780499 0.845327 0.221166 C\n0.780353 0.221393 0.845499 C\n0.219500 0.154672 0.778826 C\n0.629446 0.355544 0.765708 N\n0.854010 0.285540 0.286380 N\n0.370329 0.234573 0.644808 N\n0.629663 0.765437 0.355197 N\n0.145993 0.714442 0.713631 N\n0.370555 0.644473 0.234298 N\n",
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"formula_full": "K2 Fe1 Cu1 C6 N6",
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