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{
"id": "jvasp-118780",
"created_at": "2022-09-04T14:38:47.408322Z",
"updated_at": "2022-09-04T14:38:47.408356Z",
"structure_string": "Cl3\n1.0\n5.154983 0.000000 -0.241045\n0.000000 2.950784 0.000000\n-0.241045 0.000000 5.154983\nCl\n3\ndirect\n-0.199997 0.000000 -0.199997 Cl\n0.096285 0.000000 0.503711 Cl\n0.503711 0.000000 0.096285 Cl\n",
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{
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"created_at": "2022-09-04T14:36:03.015602Z",
"updated_at": "2022-09-04T14:36:03.015622Z",
"structure_string": "Be1 Si1 Cl1\n1.0\n-1.419434 1.419434 6.622542\n1.419434 -1.419434 6.622542\n1.419434 1.419434 -6.622542\nBe Si Cl\n1 1 1\ndirect\n0.987455 0.987455 0.000000 Be\n0.623387 0.623387 0.000000 Si\n0.389156 0.389156 0.000000 Cl\n",
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{
"id": "jvasp-114812",
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"updated_at": "2022-09-04T14:38:43.327072Z",
"structure_string": "Rb3 S1 Cl1\n1.0\n6.200016 0.000000 0.000000\n0.000000 6.200016 0.000000\n-0.000000 -0.000000 6.200016\nRb S Cl\n3 1 1\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Cl\n",
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{
"id": "jvasp-41612",
"created_at": "2022-09-04T14:37:30.145253Z",
"updated_at": "2022-09-04T14:37:30.145278Z",
"structure_string": "V4 Cl16\n1.0\n0.000000 7.532492 0.225430\n6.262488 0.000000 0.000000\n0.000000 -3.625655 -12.140927\nV Cl\n4 16\ndirect\n0.465340 0.824345 0.185288 V\n0.534660 0.824345 0.814713 V\n0.034646 0.175653 0.314719 V\n0.965353 0.175653 0.685281 V\n0.798517 0.663478 0.877492 Cl\n0.201482 0.663478 0.122508 Cl\n0.052822 0.174495 0.863744 Cl\n0.947178 0.174495 0.136256 Cl\n0.447195 0.825506 0.636256 Cl\n0.552805 0.825506 0.363744 Cl\n0.934648 0.852780 0.626236 Cl\n0.565366 0.147215 0.873763 Cl\n0.298509 0.336524 0.377490 Cl\n0.434633 0.147215 0.126237 Cl\n0.822386 0.329292 0.367556 Cl\n0.177613 0.329292 0.632444 Cl\n0.322408 0.670710 0.867557 Cl\n0.677591 0.670710 0.132443 Cl\n0.065351 0.852780 0.373764 Cl\n0.701490 0.336524 0.622510 Cl\n",
"nsites": 20,
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{
"id": "jvasp-99427",
"created_at": "2022-09-04T14:36:10.385120Z",
"updated_at": "2022-09-04T14:36:10.385140Z",
"structure_string": "Mg4 Sc2\n1.0\n8.379569 0.016764 0.000000\n-7.750248 3.186080 0.000000\n0.000000 0.000000 5.135281\nMg Sc\n4 2\ndirect\n0.108887 0.891113 0.250000 Mg\n0.776002 0.223996 0.250000 Mg\n0.891112 0.108886 0.750000 Mg\n0.223997 0.776002 0.750000 Mg\n0.443059 0.556940 0.250000 Sc\n0.556940 0.443059 0.750000 Sc\n",
"nsites": 6,
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"density": 2.255515511949338,
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"volume": 137.76881724371626,
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{
"id": "jvasp-103978",
"created_at": "2022-09-04T14:36:43.219460Z",
"updated_at": "2022-09-04T14:36:43.219487Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n3.778546 0.059985 0.437202\n0.725888 4.286057 0.360394\n0.165553 0.040197 13.634367\nCd H C O\n1 14 9 4\ndirect\n0.856001 0.042398 0.835509 Cd\n0.562957 0.317671 0.398391 H\n0.898704 0.830987 0.118211 H\n0.310653 0.836912 0.163158 H\n0.607993 0.836605 0.305521 H\n0.033822 0.820637 0.345381 H\n0.989975 0.299249 0.436828 H\n0.322468 0.797085 0.493261 H\n0.159311 0.323402 0.040858 H\n0.567632 0.309578 0.089126 H\n0.844140 0.332729 0.221109 H\n0.267410 0.320538 0.261140 H\n0.321530 0.250658 0.575028 H\n0.742806 0.244036 0.612474 H\n0.753008 0.784978 0.530567 H\n0.468221 0.645372 0.969123 C\n0.334799 0.471752 0.062961 C\n0.137654 0.678981 0.145130 C\n0.027122 0.482855 0.238622 C\n0.572831 0.638476 0.509662 C\n0.746518 0.464551 0.417770 C\n0.494629 0.404680 0.595986 C\n0.304976 0.528294 0.693051 C\n0.849687 0.673487 0.326680 C\n0.308343 0.923501 0.945558 O\n0.344133 0.342821 0.771239 O\n0.101266 0.795877 0.693435 O\n0.751346 0.521507 0.915848 O\n",
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"O"
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"density_atomic": 0.12734963568842836,
"volume": 219.86713859554627,
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"formula_full": "Cd1 H14 C9 O4",
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"spacegroup": 1
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{
"id": "jvasp-51903",
"created_at": "2022-09-04T14:37:13.903933Z",
"updated_at": "2022-09-04T14:37:13.903955Z",
"structure_string": "Li8 C2 O8\n1.0\n0.000000 4.594971 0.004659\n5.459198 0.000000 0.000000\n0.000000 -4.434724 -6.097340\nLi C O\n8 2 8\ndirect\n0.352982 0.673471 0.958930 Li\n0.551500 0.933047 0.599876 Li\n0.776050 0.530140 0.360775 Li\n0.352982 0.326529 0.458930 Li\n0.928173 0.054682 0.964809 Li\n0.776050 0.469861 0.860775 Li\n0.551500 0.066954 0.099876 Li\n0.928173 0.945318 0.464809 Li\n0.142804 0.198834 0.744896 C\n0.142804 0.801166 0.244896 C\n0.450613 0.801054 0.244646 O\n0.212162 0.668071 0.427465 O\n0.840910 0.716499 0.046290 O\n0.212162 0.331929 0.927465 O\n0.840910 0.283502 0.546290 O\n0.069079 0.051574 0.271001 O\n0.450614 0.198946 0.744646 O\n0.069080 0.948426 0.771001 O\n",
"nsites": 18,
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"density": 2.254908341544023,
"density_atomic": 0.11777167793844893,
"volume": 152.83810433105444,
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"formula_full": "Li8 C2 O8",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
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"spacegroup": 7
},
{
"id": "jvasp-118018",
"created_at": "2022-09-04T14:38:47.920276Z",
"updated_at": "2022-09-04T14:38:47.920289Z",
"structure_string": "Mg2 H3 Cl1\n1.0\n3.449353 0.000000 -0.000000\n-1.724677 2.987228 0.000000\n-0.000000 0.000000 6.224439\nMg H Cl\n2 3 1\ndirect\n0.666665 0.333333 0.179087 Mg\n0.333331 0.666667 0.820913 Mg\n0.666665 0.333333 0.838655 H\n0.333331 0.666667 0.161345 H\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 6,
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{
"id": "jvasp-99099",
"created_at": "2022-09-04T14:36:19.143535Z",
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"structure_string": "Si12 O24\n1.0\n12.732535 0.000000 0.000000\n-6.366268 11.026699 -0.000000\n0.000000 0.000000 3.782341\nSi O\n12 24\ndirect\n0.141909 0.455724 0.342460 Si\n0.858091 0.313815 0.657540 Si\n0.313815 0.858091 0.342460 Si\n0.544276 0.686185 0.342460 Si\n0.141909 0.686185 0.657540 Si\n0.455725 0.313815 0.342460 Si\n0.313815 0.455724 0.657540 Si\n0.858091 0.544276 0.342460 Si\n0.686185 0.544276 0.657540 Si\n0.455725 0.141909 0.657540 Si\n0.686185 0.141909 0.342460 Si\n0.544276 0.858091 0.657540 Si\n0.184017 0.592009 0.500000 O\n0.245850 0.491700 0.000000 O\n0.815983 0.407991 0.500000 O\n0.387301 -0.000000 0.500000 O\n0.179540 0.820460 0.500000 O\n-0.000000 0.387301 0.500000 O\n0.508300 0.754150 0.000000 O\n0.640920 0.820460 0.500000 O\n0.387301 0.387301 0.500000 O\n0.359080 0.179540 0.500000 O\n-0.000000 0.612699 0.500000 O\n0.407991 0.815983 0.500000 O\n0.754150 0.245850 0.000000 O\n0.491700 0.245850 0.000000 O\n0.179540 0.359080 0.500000 O\n0.245850 0.754150 0.000000 O\n0.592009 0.184017 0.500000 O\n0.820460 0.179540 0.500000 O\n0.612699 -0.000000 0.500000 O\n0.592009 0.407991 0.500000 O\n0.820460 0.640920 0.500000 O\n0.754150 0.508300 0.000000 O\n0.407991 0.592009 0.500000 O\n0.612699 0.612699 0.500000 O\n",
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{
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{
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"updated_at": "2022-09-04T14:37:04.181962Z",
"structure_string": "Cu1 H6 N4 O4\n1.0\n4.359304 -0.045230 1.075831\n0.741699 5.364561 1.069456\n0.063508 -0.028976 5.975277\nCu H N O\n1 6 4 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.878161 0.222419 0.610758 H\n0.121839 0.777580 0.389243 H\n0.885334 0.435893 0.770923 H\n0.114666 0.564106 0.229079 H\n0.784903 0.707389 0.373591 H\n0.215097 0.292610 0.626410 H\n0.610117 0.191084 0.186282 N\n0.389881 0.808915 0.813720 N\n0.005620 0.732618 0.277237 N\n0.994380 0.267381 0.722764 N\n0.630756 0.745506 0.892184 O\n0.369243 0.254493 0.107817 O\n0.616684 0.254501 0.375774 O\n0.383315 0.745498 0.624228 O\n",
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"structure_string": "P8 S10\n1.0\n0.000000 6.411484 -0.101939\n10.912596 0.000000 0.000000\n0.000000 -2.992369 -5.937719\nP S\n8 10\ndirect\n0.278678 0.750000 0.328667 P\n0.721321 0.250000 0.671334 P\n0.871846 0.750000 0.766912 P\n0.128153 0.250000 0.233088 P\n0.416377 0.857479 0.852368 P\n0.583623 0.357479 0.147632 P\n0.583623 0.142521 0.147632 P\n0.416377 0.642522 0.852368 P\n0.783575 0.397314 0.492309 S\n0.216425 0.897315 0.507691 S\n0.766144 0.602864 0.915032 S\n0.233856 0.102864 0.084969 S\n0.642535 0.750000 0.413609 S\n0.766144 0.897136 0.915032 S\n0.357465 0.250000 0.586392 S\n0.783575 0.102686 0.492309 S\n0.233856 0.397136 0.084969 S\n0.216425 0.602686 0.507691 S\n",
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}
]
}