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{
"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",
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{
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"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",
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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",
"nsites": 28,
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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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{
"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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"elements": [
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"volume": 137.76881724371626,
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"formula_full": "Mg4 Sc2",
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"spacegroup": 63
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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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"elements": [
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],
"chemical_system": "Cl-V",
"density": 2.2556556912683363,
"density_atomic": 0.03523639281156327,
"volume": 567.5949892758814,
"volume_molar": 17.090684600450242,
"formula_full": "V4 Cl16",
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"spacegroup": 13
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{
"id": "jvasp-114812",
"created_at": "2022-09-04T14:38:43.327054Z",
"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",
"nsites": 5,
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"elements": [
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],
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"density": 2.2568895596193252,
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"volume": 238.32984512476156,
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"formula_full": "Rb3 S1 Cl1",
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"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-67789",
"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",
"nsites": 3,
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"elements": [
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"density": 2.2572282482774706,
"density_atomic": 0.05620903567773241,
"volume": 53.37220188583435,
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"formula_full": "Be1 Si1 Cl1",
"formula_reduced": "BeSiCl",
"formula_anonymous": "ABC",
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"spacegroup": 107
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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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{
"id": "jvasp-118021",
"created_at": "2022-09-04T14:38:49.091589Z",
"updated_at": "2022-09-04T14:38:49.091602Z",
"structure_string": "Mg1 H2 Cl1\n1.0\n-1.621194 1.621194 4.322508\n1.621194 -1.621194 4.322508\n1.621194 1.621194 -4.322508\nMg H Cl\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 H\n0.250000 0.749998 0.499998 H\n0.749998 0.250000 0.499998 Cl\n",
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{
"id": "jvasp-58385",
"created_at": "2022-09-04T14:37:30.268739Z",
"updated_at": "2022-09-04T14:37:30.268759Z",
"structure_string": "Si8 O16\n1.0\n7.071264 0.000000 0.000000\n-0.000000 7.071264 -0.000000\n0.000000 0.000000 7.071264\nSi O\n8 16\ndirect\n0.975434 0.524565 0.475434 Si\n0.524565 0.475434 0.975434 Si\n0.475434 0.975434 0.524565 Si\n0.024565 0.024565 0.024565 Si\n0.711377 0.788622 0.211377 Si\n0.788622 0.211377 0.711377 Si\n0.211377 0.711377 0.788622 Si\n0.288623 0.288623 0.288623 Si\n0.028521 0.638439 0.668963 O\n0.638439 0.668963 0.028521 O\n0.843704 0.656295 0.343705 O\n0.656295 0.343705 0.843704 O\n0.343705 0.843704 0.656295 O\n0.156295 0.156295 0.156295 O\n0.528521 0.861560 0.331036 O\n0.168963 0.471479 0.361560 O\n0.471479 0.361560 0.168963 O\n0.971478 0.138439 0.831036 O\n0.668963 0.028521 0.638439 O\n0.138439 0.831036 0.971478 O\n0.361560 0.168963 0.471479 O\n0.861560 0.331036 0.528521 O\n0.331036 0.528521 0.861560 O\n0.831036 0.971478 0.138439 O\n",
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{
"id": "jvasp-112153",
"created_at": "2022-09-04T14:38:45.629284Z",
"updated_at": "2022-09-04T14:38:45.629336Z",
"structure_string": "Zr1 H12 C8 O4\n1.0\n4.120665 0.005645 0.006551\n1.398685 4.024497 -0.124557\n0.075067 -0.107080 11.690188\nZr H C O\n1 12 8 4\ndirect\n0.818113 0.539008 0.872724 Zr\n0.899883 0.100509 0.411309 H\n0.179949 0.258565 0.567459 H\n0.417360 0.834359 0.591480 H\n0.168923 0.431647 0.359900 H\n0.490812 0.475068 0.449660 H\n0.814919 0.793531 0.489620 H\n0.690643 0.519156 0.264634 H\n0.695544 0.685044 0.084673 H\n0.462952 0.110895 0.090808 H\n0.990636 0.004070 0.198211 H\n0.154774 0.575071 0.160005 H\n0.529011 0.937679 0.312932 H\n0.430581 0.866261 0.080459 C\n0.230091 0.794251 0.181987 C\n0.451186 0.721543 0.288954 C\n0.288297 0.612307 0.392103 C\n0.310993 0.831033 0.959117 C\n0.161703 0.009846 0.574413 C\n0.943659 0.006309 0.678571 C\n0.020774 0.888010 0.464360 C\n0.312737 0.496085 0.936779 O\n0.717540 0.270974 0.720120 O\n0.991046 0.723466 0.720180 O\n0.974624 0.040715 0.934030 O\n",
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{
"id": "jvasp-107813",
"created_at": "2022-09-04T14:36:42.752899Z",
"updated_at": "2022-09-04T14:36:42.752912Z",
"structure_string": "K2 Rb1 As1 Cl6\n1.0\n6.729923 -0.000000 3.885523\n2.243308 6.345032 3.885523\n-0.000000 -0.000000 7.771046\nK Rb As Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 As\n0.772702 0.227297 0.227297 Cl\n0.227297 0.227297 0.772703 Cl\n0.227298 0.772702 0.772703 Cl\n0.227298 0.772702 0.227297 Cl\n0.772702 0.227297 0.772703 Cl\n0.772703 0.772702 0.227297 Cl\n",
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],
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"volume": 331.83591752732974,
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"formula_full": "K2 Rb1 As1 Cl6",
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"spacegroup": 225
}
]
}