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{
"id": "jvasp-115229",
"created_at": "2022-09-04T14:38:41.903437Z",
"updated_at": "2022-09-04T14:38:41.903460Z",
"structure_string": "Mg1 O1\n1.0\n4.159167 0.469050 -0.398692\n2.321524 -1.865807 -0.173512\n1.880791 0.185472 -2.306944\nMg O\n1 1\ndirect\n0.044460 -0.034187 0.006480 Mg\n0.544463 0.965788 0.006512 O\n",
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{
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"structure_string": "Mn1 Ga2 Ni9\n1.0\n3.583934 0.000000 -0.000000\n0.000000 3.583934 -0.000000\n-0.000000 -0.000000 10.646347\nMn Ga Ni\n1 2 9\ndirect\n0.000000 0.000000 0.000005 Mn\n0.000000 0.000000 0.333469 Ga\n0.000000 0.000000 0.666542 Ga\n0.499999 0.499999 0.000005 Ni\n0.499999 0.499999 0.332054 Ni\n0.499999 0.499999 0.667957 Ni\n0.499999 0.000000 0.164518 Ni\n0.499999 0.000000 0.500006 Ni\n0.499999 0.000000 0.835492 Ni\n0.000000 0.499999 0.164518 Ni\n0.000000 0.499999 0.500006 Ni\n0.000000 0.499999 0.835492 Ni\n",
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{
"id": "jvasp-112024",
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"structure_string": "Sn1 H20 C11 O6\n1.0\n4.709916 0.000782 -0.319345\n-0.311508 6.722392 -1.711199\n0.092480 -0.116277 10.391617\nSn H C O\n1 20 11 6\ndirect\n0.300060 0.597146 0.900496 Sn\n0.963099 0.815361 0.560646 H\n0.953231 0.584226 0.713374 H\n0.940222 0.873407 0.404645 H\n0.528352 0.100562 0.492126 H\n0.870419 0.180832 0.570212 H\n0.780590 0.038034 0.756139 H\n0.433353 0.945972 0.687186 H\n0.768293 0.104787 0.272400 H\n0.081979 0.194063 0.372903 H\n0.229174 0.558440 0.125485 H\n0.789706 0.468352 0.506555 H\n0.808540 0.199320 0.024415 H\n0.102141 0.078407 0.945991 H\n0.308281 0.236200 0.159892 H\n0.240431 0.989309 0.169560 H\n0.760684 0.437893 0.206507 H\n0.064772 0.518613 0.317956 H\n0.470581 0.719520 0.346022 H\n0.415984 0.715401 0.512152 H\n0.491497 0.379908 0.395288 H\n0.577553 0.697686 0.438341 C\n0.871642 0.419547 0.298617 C\n0.959881 0.082794 0.026913 C\n0.137497 0.126231 0.161337 C\n0.678180 0.484504 0.413810 C\n0.702241 0.063241 0.555926 C\n0.597044 0.063665 0.693426 C\n0.815428 0.859676 0.488349 C\n0.480961 0.258154 0.763506 C\n0.802894 0.883058 0.992382 C\n0.959882 0.203843 0.281206 C\n0.636358 0.422832 0.792418 O\n0.390624 0.523134 0.070571 O\n0.125562 0.670738 0.741222 O\n0.927430 0.726762 0.003528 O\n0.539161 0.873840 0.950278 O\n0.225952 0.268130 0.799287 O\n",
"nsites": 38,
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],
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"density": 1.8563632434009691,
"density_atomic": 0.11575816442072252,
"volume": 328.27058195125807,
"volume_molar": 5.202346452309452,
"formula_full": "Sn1 H20 C11 O6",
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"formula_anonymous": "AB6C11D20",
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{
"id": "jvasp-116227",
"created_at": "2022-09-04T14:38:41.912765Z",
"updated_at": "2022-09-04T14:38:41.912793Z",
"structure_string": "Na1 La1 O2\n1.0\n1.822355 1.052137 5.525155\n-1.822355 1.052137 5.525155\n-0.000000 -2.104274 5.525155\nNa La O\n1 1 2\ndirect\n0.500002 0.500002 0.499999 Na\n0.000000 0.000000 0.000000 La\n0.740956 0.740956 0.740953 O\n0.259047 0.259047 0.259045 O\n",
"nsites": 4,
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"volume": 63.56250326677431,
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"formula_full": "Na1 La1 O2",
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"spacegroup": 166
},
{
"id": "jvasp-115252",
"created_at": "2022-09-04T14:38:41.914254Z",
"updated_at": "2022-09-04T14:38:41.914277Z",
"structure_string": "Na1 Pt1 O1\n1.0\n4.194506 0.000000 0.000000\n0.000000 4.194506 0.000000\n-0.000000 0.000000 16.042169\nNa Pt O\n1 1 1\ndirect\n0.000000 0.000000 0.275601 Na\n0.000000 0.000000 0.605774 Pt\n0.000000 0.000000 0.152064 O\n",
"nsites": 3,
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"volume": 282.24400569492417,
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"formula_full": "Na1 Pt1 O1",
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"spacegroup": 99
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{
"id": "jvasp-116395",
"created_at": "2022-09-04T14:38:41.917867Z",
"updated_at": "2022-09-04T14:38:41.917893Z",
"structure_string": "Si1 Pb1 O3\n1.0\n3.737632 -0.000000 0.000000\n0.000000 3.737632 -0.000000\n-0.000000 0.000000 3.737632\nSi Pb O\n1 1 3\ndirect\n0.499999 0.499999 0.499999 Si\n0.000000 0.000000 0.000000 Pb\n0.000000 0.499999 0.499999 O\n0.499999 0.499999 0.000000 O\n0.499999 0.000000 0.499999 O\n",
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"volume": 52.2143189916189,
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"formula_full": "Si1 Pb1 O3",
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"spacegroup": 221
},
{
"id": "jvasp-116267",
"created_at": "2022-09-04T14:38:41.923522Z",
"updated_at": "2022-09-04T14:38:41.923551Z",
"structure_string": "Li1 H2\n1.0\n3.385924 -0.456978 -0.607339\n-2.130006 -3.754848 0.870512\n1.296883 -1.233862 -1.766517\nLi H\n1 2\ndirect\n0.183821 0.108906 0.852716 Li\n0.042553 0.467703 0.494210 H\n0.325203 0.750131 0.211199 H\n",
"nsites": 3,
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"elements": [
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"volume": 22.745532240087922,
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"formula_full": "Li1 H2",
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"spacegroup": 65
},
{
"id": "jvasp-112718",
"created_at": "2022-09-04T14:38:41.923945Z",
"updated_at": "2022-09-04T14:38:41.923971Z",
"structure_string": "Ca2 Sn4 O10\n1.0\n3.976189 0.000202 0.000000\n-1.988195 5.453028 0.000000\n0.000000 -0.000000 10.817760\nCa Sn O\n2 4 10\ndirect\n0.807030 0.614035 0.750000 Ca\n0.192970 0.385966 0.250000 Ca\n0.131502 0.262970 0.563271 Sn\n0.868498 0.737031 0.436728 Sn\n0.868498 0.737031 0.063272 Sn\n0.131502 0.262970 0.936729 Sn\n0.801154 0.602353 0.250000 O\n0.198846 0.397648 0.750000 O\n0.305849 0.611716 0.053202 O\n0.694152 0.388285 0.946798 O\n0.694152 0.388285 0.553202 O\n0.305849 0.611716 0.446797 O\n-0.047809 -0.095441 0.609710 O\n0.047809 0.095440 0.390290 O\n-0.047809 -0.095441 0.890290 O\n0.047809 0.095440 0.109711 O\n",
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"volume": 234.5579371563721,
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"formula_full": "Ca2 Sn4 O10",
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{
"id": "jvasp-116831",
"created_at": "2022-09-04T14:38:41.925550Z",
"updated_at": "2022-09-04T14:38:41.925578Z",
"structure_string": "Zn4 Co4 O8\n1.0\n2.980178 -0.000000 -0.000000\n-0.000001 8.545839 0.151962\n0.000000 0.125372 6.124620\nZn Co O\n4 4 8\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.250000 0.750000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500001 0.750000 0.250000 Zn\n-0.000000 -0.000000 0.500000 Co\n0.500000 0.250000 0.250000 Co\n0.000000 0.500000 -0.000000 Co\n0.500001 0.750000 0.750000 Co\n0.000000 0.249948 0.499901 O\n0.500000 0.499948 0.249901 O\n0.000000 0.749948 -0.000100 O\n0.500000 -0.000052 0.749901 O\n0.000000 0.750052 0.500099 O\n0.500000 0.000052 0.250099 O\n0.000000 0.250052 0.000099 O\n0.500000 0.500052 0.750099 O\n",
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"volume": 155.9257878671341,
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{
"id": "jvasp-112509",
"created_at": "2022-09-04T14:38:41.927566Z",
"updated_at": "2022-09-04T14:38:41.927596Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.844587 -0.000000 0.000000\n0.000000 4.973810 -0.013460\n-0.000000 -0.194582 14.004377\nLi Mn Co O\n7 2 3 12\ndirect\n0.500001 0.498359 0.005376 Li\n-0.000000 0.341387 0.836499 Li\n0.500001 0.159006 0.668648 Li\n-0.000000 0.996596 0.494991 Li\n-0.000000 0.665391 0.171440 Li\n0.500001 0.846383 0.323162 Li\n0.500001 0.165598 0.170991 Li\n-0.000000 0.011332 0.004247 Mn\n0.500001 0.495278 0.499986 Mn\n-0.000000 0.663283 0.666721 Co\n-0.000000 0.330793 0.330182 Co\n0.500001 0.834768 0.832032 Co\n-0.000000 0.315106 0.073141 O\n0.500001 0.849952 0.072019 O\n-0.000000 0.697174 0.908652 O\n0.500001 0.528455 0.744928 O\n-0.000000 0.348546 0.580635 O\n-0.000000 0.020222 0.256636 O\n0.500001 0.191302 0.417147 O\n0.500001 0.141692 0.917238 O\n0.000000 -0.030295 0.751724 O\n0.500001 0.803925 0.587067 O\n-0.000000 0.642418 0.425314 O\n0.500001 0.483335 0.261225 O\n",
"nsites": 24,
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],
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"volume": 198.1325712486854,
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "jvasp-114557",
"created_at": "2022-09-04T14:38:41.929373Z",
"updated_at": "2022-09-04T14:38:41.929398Z",
"structure_string": "Ba1 Cl2\n1.0\n4.459284 -1.496984 -2.200625\n-1.359829 -4.958969 0.633999\n1.275871 1.750567 -4.703257\nBa Cl\n1 2\ndirect\n0.077504 -0.074692 0.836414 Ba\n0.328482 0.175401 0.335808 Cl\n0.826527 0.675207 0.336986 Cl\n",
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{
"id": "jvasp-116508",
"created_at": "2022-09-04T14:38:41.930724Z",
"updated_at": "2022-09-04T14:38:41.930752Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n8.728320 -0.041345 3.856318\n8.277984 2.767717 3.856318\n0.191094 0.030635 9.485237\nLi Mn Co O\n8 2 4 14\ndirect\n0.342571 0.342573 0.076773 Li\n0.083425 0.083427 0.202242 Li\n0.786438 0.786443 0.353066 Li\n0.498133 0.498138 0.500170 Li\n0.215787 0.215790 0.649301 Li\n0.924708 0.924717 0.783910 Li\n0.650485 0.650492 0.933434 Li\n0.713852 0.713857 0.134852 Li\n0.999405 0.999411 0.000546 Mn\n0.145942 0.145944 0.422298 Mn\n0.569957 0.569963 0.715542 Co\n0.284698 0.284702 0.861712 Co\n0.429148 0.429151 0.285159 Co\n0.857830 0.857838 0.570891 Co\n0.818752 0.818760 0.951881 O\n0.469399 0.469405 0.897222 O\n0.184069 0.184070 0.023954 O\n0.900266 0.900272 0.178868 O\n0.608810 0.608814 0.337244 O\n0.330694 0.330698 0.465754 O\n0.041413 0.041416 0.613425 O\n0.758727 0.758734 0.749567 O\n0.243077 0.243080 0.269865 O\n0.956996 0.957003 0.387627 O\n0.670198 0.670204 0.539134 O\n0.386330 0.386335 0.673571 O\n0.098708 0.098712 0.819384 O\n0.530111 0.530114 0.102618 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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}
]
}