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{
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{
"id": "jvasp-118662",
"created_at": "2022-09-04T14:38:53.312315Z",
"updated_at": "2022-09-04T14:38:53.312341Z",
"structure_string": "Na1 Al1 Te1\n1.0\n6.827581 1.688763 0.000000\n-2.027555 3.451622 0.000000\n0.000000 0.000000 4.622554\nNa Al Te\n1 1 1\ndirect\n-0.007684 0.329621 0.000000 Na\n0.373444 0.019977 0.000000 Al\n0.634240 0.650401 0.000000 Te\n",
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{
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"structure_string": "Be2 S2\n1.0\n4.845447 0.469096 -0.140337\n-2.191600 -2.654184 -0.057860\n0.299492 -4.595465 -5.116728\nBe S\n2 2\ndirect\n0.960494 0.250584 0.038935 Be\n0.960440 0.250533 0.538938 Be\n0.210530 0.250594 0.288896 S\n0.210508 0.250580 0.788898 S\n",
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{
"id": "jvasp-9610",
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"updated_at": "2022-09-04T14:38:13.809652Z",
"structure_string": "Na4 C4 O8\n1.0\n0.000000 3.427627 -0.046185\n5.290716 0.000000 0.000000\n0.000000 -0.528310 -10.379735\nNa C O\n4 4 8\ndirect\n0.697073 0.556495 0.144476 Na\n0.302928 0.056495 0.355524 Na\n0.302928 0.443506 0.855525 Na\n0.697073 0.943506 0.644476 Na\n0.886458 0.542926 0.436265 C\n0.113543 0.042926 0.063736 C\n0.113543 0.457075 0.563736 C\n0.886458 0.957075 0.936265 C\n0.829443 0.121793 0.849079 O\n0.170559 0.621793 0.650922 O\n0.170559 0.878208 0.150922 O\n0.829443 0.378207 0.349079 O\n0.775757 0.729128 0.930164 O\n0.224244 0.229127 0.569837 O\n0.224244 0.270873 0.069837 O\n0.775757 0.770873 0.430164 O\n",
"nsites": 16,
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{
"id": "jvasp-93389",
"created_at": "2022-09-04T14:35:56.645088Z",
"updated_at": "2022-09-04T14:35:56.645114Z",
"structure_string": "Sr3 Mg3\n1.0\n4.034508 0.000000 -0.000000\n-2.017254 3.493987 0.000000\n-0.000000 0.000000 16.742149\nSr Mg\n3 3\ndirect\n0.000000 -0.000000 0.986683 Sr\n0.666668 0.333333 0.528420 Sr\n0.000000 -0.000000 0.318073 Sr\n0.666668 0.333333 0.820782 Mg\n0.000000 -0.000000 0.693270 Mg\n0.666668 0.333333 0.152772 Mg\n",
"nsites": 6,
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"volume": 236.00601316511285,
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{
"id": "jvasp-112191",
"created_at": "2022-09-04T14:38:44.105376Z",
"updated_at": "2022-09-04T14:38:44.105401Z",
"structure_string": "H20 Pb1 C12 O4\n1.0\n3.996250 -0.251134 -0.348763\n-0.481280 4.711320 -0.310853\n0.513128 1.090021 16.233324\nH Pb C O\n20 1 12 4\ndirect\n0.648471 0.486773 0.377566 H\n0.989567 0.389032 0.479233 H\n0.146031 0.280780 0.901520 H\n0.544941 0.269641 0.950954 H\n0.384374 0.496362 0.778858 H\n0.799878 0.495543 0.819067 H\n0.603351 0.690241 0.646040 H\n0.019241 0.689542 0.686391 H\n0.816522 0.865229 0.510957 H\n0.229559 0.852586 0.551448 H\n0.023702 0.013960 0.372807 H\n0.422621 -0.032937 0.414921 H\n0.292362 0.822703 0.896231 H\n0.700532 0.800755 0.938709 H\n0.511846 0.026424 0.759471 H\n0.929423 0.026547 0.799307 H\n0.743242 0.219014 0.620674 H\n0.160248 0.215094 0.660357 H\n0.251888 0.506775 0.327745 H\n0.403378 0.367247 0.518045 H\n0.857298 0.854120 0.151052 Pb\n0.203922 0.429473 0.024713 C\n0.347181 0.404702 0.941476 C\n0.487489 0.683779 0.900454 C\n0.596971 0.627131 0.814287 C\n0.714454 0.894734 0.765260 C\n0.818738 0.823443 0.679830 C\n0.256299 0.128895 0.404299 C\n0.038563 -0.004821 0.543170 C\n0.174499 0.241389 0.487656 C\n0.423908 0.356679 0.347044 C\n0.531445 0.229956 0.269106 C\n0.941104 0.082865 0.627781 C\n-0.021738 0.229202 0.045436 O\n0.765711 0.367403 0.229063 O\n0.388094 -0.022860 0.246572 O\n0.310514 0.651829 0.070180 O\n",
"nsites": 37,
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"elements": [
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"O"
],
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"density": 2.3624837049451095,
"density_atomic": 0.12087832882208244,
"volume": 306.09291475612065,
"volume_molar": 4.981985454864972,
"formula_full": "H20 Pb1 C12 O4",
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"formula_anonymous": "AB4C12D20",
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{
"id": "jvasp-92179",
"created_at": "2022-09-04T14:36:00.366067Z",
"updated_at": "2022-09-04T14:36:00.366091Z",
"structure_string": "Sr2 Mg6\n1.0\n5.425181 0.000000 0.000000\n0.000000 5.425181 -0.000000\n0.000000 0.000000 7.667684\nSr Mg\n2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.250000 Mg\n0.000000 0.500000 0.250000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.750000 Mg\n0.500000 0.000000 0.750000 Mg\n",
"nsites": 8,
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"elements": [
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"density": 2.362414800605654,
"density_atomic": 0.035448455396445776,
"volume": 225.67979085492442,
"volume_molar": 16.988443340196447,
"formula_full": "Sr2 Mg6",
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"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-56732",
"created_at": "2022-09-04T14:38:34.182437Z",
"updated_at": "2022-09-04T14:38:34.182471Z",
"structure_string": "Ca5 Al5 Si5\n1.0\n2.107064 -3.649542 -0.000000\n2.107064 3.649542 0.000000\n0.000000 -0.000000 21.742473\nCa Al Si\n5 5 5\ndirect\n-0.000000 0.000000 0.999713 Ca\n-0.000000 0.000000 0.602010 Ca\n-0.000000 0.000000 0.398313 Ca\n-0.000000 0.000000 0.200748 Ca\n-0.000000 0.000000 0.800896 Ca\n0.333332 0.666666 0.886862 Al\n0.333332 0.666666 0.714688 Al\n0.666666 0.333332 0.491122 Al\n0.666666 0.333332 0.294279 Al\n0.666666 0.333332 0.111701 Al\n0.666666 0.333332 0.693511 Si\n0.333332 0.666666 0.509326 Si\n0.333332 0.666666 0.091633 Si\n0.666666 0.333332 0.908432 Si\n0.333332 0.666666 0.303125 Si\n",
"nsites": 15,
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"elements": [
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],
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"density": 2.362382518779123,
"density_atomic": 0.044857620338285185,
"volume": 334.39134503525514,
"volume_molar": 13.425011658186891,
"formula_full": "Ca5 Al5 Si5",
"formula_reduced": "CaAlSi",
"formula_anonymous": "ABC",
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"spacegroup": 156
},
{
"id": "jvasp-32125",
"created_at": "2022-09-04T14:38:05.408032Z",
"updated_at": "2022-09-04T14:38:05.408060Z",
"structure_string": "Cu2 H12 N4 Cl4\n1.0\n0.000000 -0.000000 -5.771194\n3.810615 -5.387542 0.000000\n-3.810615 -5.387542 0.000000\nCu H N Cl\n2 12 4 4\ndirect\n0.750000 0.110075 0.110075 Cu\n0.250000 0.889924 0.889924 Cu\n0.894343 0.463082 0.841263 H\n0.605656 0.463082 0.841263 H\n0.750000 0.323346 0.713863 H\n0.394342 0.158737 0.536918 H\n0.105657 0.158737 0.536918 H\n0.250000 0.286136 0.676654 H\n0.605656 0.841263 0.463082 H\n0.750000 0.713863 0.323346 H\n0.250000 0.676654 0.286136 H\n0.394342 0.536918 0.158737 H\n0.105657 0.536918 0.158737 H\n0.894343 0.841263 0.463082 H\n0.250000 0.631313 0.150878 N\n0.750000 0.849122 0.368688 N\n0.250000 0.150878 0.631313 N\n0.750000 0.368688 0.849122 N\n0.250000 0.664898 0.664898 Cl\n0.250000 0.111926 0.111926 Cl\n0.750000 0.335103 0.335103 Cl\n0.750000 0.888073 0.888073 Cl\n",
"nsites": 22,
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"formula_full": "Cu2 H12 N4 Cl4",
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{
"id": "jvasp-52837",
"created_at": "2022-09-04T14:36:44.468564Z",
"updated_at": "2022-09-04T14:36:44.468588Z",
"structure_string": "Sn1 H8 N2 Cl6\n1.0\n5.055434 5.055434 0.000000\n-0.000000 5.055434 5.055434\n5.055434 -0.000000 5.055434\nSn H N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.190914 0.427257 0.190914 H\n0.190914 0.190914 0.427257 H\n0.427257 0.190914 0.190914 H\n0.190914 0.190914 0.190914 H\n0.809085 0.572742 0.809085 H\n0.809085 0.809085 0.572742 H\n0.572742 0.809085 0.809085 H\n0.809085 0.809085 0.809085 H\n0.749999 0.749999 0.749999 N\n0.250000 0.250000 0.250000 N\n0.756090 0.756090 0.243909 Cl\n0.243909 0.756090 0.756090 Cl\n0.243909 0.243909 0.756090 Cl\n0.243909 0.756090 0.243909 Cl\n0.756090 0.243909 0.243909 Cl\n0.756090 0.243909 0.756090 Cl\n",
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{
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"created_at": "2022-09-04T14:35:55.244039Z",
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"structure_string": "Sr3 Mg3\n1.0\n4.048202 0.000000 -0.000000\n-2.024102 3.505847 -0.000000\n-0.000000 0.000000 16.638978\nSr Mg\n3 3\ndirect\n0.666667 0.333333 0.711072 Sr\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.288928 Sr\n0.666667 0.333333 0.000000 Mg\n0.000000 0.000000 0.875539 Mg\n0.000000 0.000000 0.124461 Mg\n",
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{
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"created_at": "2022-09-04T14:35:48.775576Z",
"updated_at": "2022-09-04T14:35:48.775606Z",
"structure_string": "K1 Ti1 Be2\n1.0\n-2.354656 2.354656 3.329401\n2.354656 -2.354656 3.329401\n2.354656 2.354656 -3.329401\nK Ti Be\n1 1 2\ndirect\n0.250000 0.750001 0.500001 K\n0.750001 0.250000 0.500001 Ti\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.000000 Be\n",
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{
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"created_at": "2022-09-04T14:36:55.303627Z",
"updated_at": "2022-09-04T14:36:55.303655Z",
"structure_string": "Si4 O8\n1.0\n4.966928 0.000000 0.000000\n0.000000 4.966928 0.000000\n0.000000 0.000000 6.851777\nSi O\n4 8\ndirect\n0.189803 0.189803 0.000000 Si\n0.310197 0.689804 0.750000 Si\n0.689804 0.310197 0.250000 Si\n0.810197 0.810197 0.500000 Si\n0.623659 0.735116 0.688271 O\n0.376341 0.264885 0.188271 O\n0.735116 0.623659 0.311729 O\n0.235116 0.876342 0.938271 O\n0.264885 0.376341 0.811729 O\n0.123659 0.764885 0.561729 O\n0.876342 0.235116 0.061729 O\n0.764885 0.123659 0.438271 O\n",
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"volume": 169.03589949087694,
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"formula_full": "Si4 O8",
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}
]
}