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{
"id": "jvasp-102159",
"created_at": "2022-09-04T14:36:46.788936Z",
"updated_at": "2022-09-04T14:36:46.788954Z",
"structure_string": "Ba2 Sm1 Ta1 O6\n1.0\n5.273525 -0.000000 3.044672\n1.757842 4.971928 3.044672\n0.000000 -0.000000 6.089343\nBa Sm Ta O\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.499999 Sm\n0.000000 0.000000 0.000000 Ta\n0.233128 0.766872 0.233128 O\n0.766872 0.233128 0.766871 O\n0.233128 0.233128 0.766871 O\n0.233128 0.766872 0.766871 O\n0.766872 0.766872 0.233127 O\n0.766872 0.233128 0.233128 O\n",
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{
"id": "jvasp-101876",
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"updated_at": "2022-09-04T14:36:52.187496Z",
"structure_string": "Sn1 H6 C4 O4\n1.0\n5.490855 -0.114035 2.909346\n2.310745 5.221184 1.871733\n0.006501 -0.085758 6.008245\nSn H C O\n1 6 4 4\ndirect\n0.469729 0.222698 0.886596 Sn\n0.965582 0.539565 0.949715 H\n0.965692 0.285363 0.202638 H\n0.035347 0.542129 0.207244 H\n-0.013155 0.966942 0.628467 H\n0.935114 0.270830 0.682124 H\n0.935575 0.014635 0.934511 H\n0.056813 0.421727 0.085816 C\n0.885246 0.103876 0.768068 C\n0.478623 0.027218 0.472576 C\n0.478727 0.808573 0.691137 C\n0.478591 -0.005847 0.277214 O\n0.475900 0.848734 0.890007 O\n0.475560 0.226192 0.512813 O\n0.478609 0.613228 0.658105 O\n",
"nsites": 15,
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],
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"density_atomic": 0.08618863442080044,
"volume": 174.0368680952202,
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"formula_full": "Sn1 H6 C4 O4",
"formula_reduced": "SnH6(CO)4",
"formula_anonymous": "AB4C4D6",
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{
"id": "jvasp-102269",
"created_at": "2022-09-04T14:36:45.620874Z",
"updated_at": "2022-09-04T14:36:45.620893Z",
"structure_string": "Rb2 Li1 Sm1 Cl6\n1.0\n6.362709 -0.000000 3.673512\n2.120903 5.998819 3.673512\n-0.000000 -0.000000 7.347023\nRb Li Sm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.742653 0.257347 0.257347 Cl\n0.257347 0.257347 0.742652 Cl\n0.257347 0.742653 0.742652 Cl\n0.257347 0.742653 0.257347 Cl\n0.742653 0.257347 0.742652 Cl\n0.742653 0.742653 0.257347 Cl\n",
"nsites": 10,
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"elements": [
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"Li",
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"Cl"
],
"chemical_system": "Cl-Li-Rb-Sm",
"density": 3.203248981600344,
"density_atomic": 0.03565995420538115,
"volume": 280.4266080210216,
"volume_molar": 16.88768506351937,
"formula_full": "Rb2 Li1 Sm1 Cl6",
"formula_reduced": "Rb2LiSmCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-101738",
"created_at": "2022-09-04T14:36:45.492259Z",
"updated_at": "2022-09-04T14:36:45.492290Z",
"structure_string": "Cd2 Sn1 Ge1 As4\n1.0\n5.575986 0.017812 -4.774104\n-1.169939 5.451896 -4.774104\n-0.014348 -0.017812 7.340537\nCd Sn Ge As\n2 1 1 4\ndirect\n0.250000 0.750001 0.500001 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000001 Sn\n0.750000 0.250000 0.500001 Ge\n0.105979 0.133883 0.500712 As\n0.633171 0.605268 0.499290 As\n0.394732 0.894022 0.027904 As\n0.866117 0.366829 0.972098 As\n",
"nsites": 8,
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"elements": [
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"Ge",
"As"
],
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"density": 5.345952044074932,
"density_atomic": 0.03597814955220703,
"volume": 222.35718344522948,
"volume_molar": 16.73832822130392,
"formula_full": "Cd2 Sn1 Ge1 As4",
"formula_reduced": "Cd2SnGeAs4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 82
},
{
"id": "jvasp-101950",
"created_at": "2022-09-04T14:36:45.429767Z",
"updated_at": "2022-09-04T14:36:45.429787Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.681206 -0.157900 -0.354383\n-0.679706 4.499800 -0.854856\n0.192222 -0.371789 7.350947\nCd H C O\n1 4 4 4\ndirect\n0.197647 0.264877 0.269879 Cd\n0.034572 0.030379 0.824683 H\n0.604614 0.049966 0.720683 H\n0.790784 0.479835 0.819058 H\n0.360830 0.499399 0.715046 H\n0.907966 0.797360 0.535477 C\n0.791040 0.892794 0.730965 C\n0.604338 0.636985 0.808778 C\n0.487372 0.732349 0.004260 C\n0.137380 0.989446 0.484979 O\n0.782983 0.525185 0.432911 O\n0.612316 0.004508 0.106870 O\n0.257989 0.540195 0.054710 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "C-Cd-H-O",
"density": 3.1603892083098772,
"density_atomic": 0.10828807373823725,
"volume": 120.05015465899466,
"volume_molar": 5.561222535509506,
"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
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"spacegroup": 2
},
{
"id": "jvasp-103115",
"created_at": "2022-09-04T14:36:45.458534Z",
"updated_at": "2022-09-04T14:36:45.458569Z",
"structure_string": "Cd1 Ag2 Sn1 Se4\n1.0\n4.291149 0.000000 0.000000\n0.000000 7.098830 -0.028998\n0.000000 -0.034872 7.521500\nCd Ag Sn Se\n1 2 1 4\ndirect\n0.000000 0.107648 0.825184 Cd\n0.500000 0.131278 0.325699 Ag\n0.500000 0.646881 0.692032 Ag\n0.000000 0.631370 0.158730 Sn\n0.500000 0.505344 0.341571 Se\n0.000000 0.494033 0.841074 Se\n0.500000 0.009420 0.651542 Se\n0.000000 0.994427 0.164165 Se\n",
"nsites": 8,
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"Sn",
"Se"
],
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"density_atomic": 0.034916715285409725,
"volume": 229.11662608031386,
"volume_molar": 17.247157158899217,
"formula_full": "Cd1 Ag2 Sn1 Se4",
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"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.4834724295833332,
"spacegroup": 6
},
{
"id": "jvasp-101819",
"created_at": "2022-09-04T14:36:45.474392Z",
"updated_at": "2022-09-04T14:36:45.474417Z",
"structure_string": "H6 C7 S1 O1\n1.0\n4.662161 0.077501 -1.133328\n-0.860833 4.469543 -0.612518\n0.083621 0.087672 7.075249\nH C S O\n6 7 1 1\ndirect\n0.038255 0.387746 0.975916 H\n0.670528 0.247534 0.317040 H\n0.927092 0.900885 0.716870 H\n0.748937 0.859340 0.040965 H\n0.286154 0.136003 0.037101 H\n0.840893 0.626470 0.362803 H\n0.653064 0.709486 0.902340 C\n0.753304 0.730609 0.728871 C\n0.430165 0.474801 0.878039 C\n0.608876 0.513200 0.573964 C\n0.269998 0.370511 0.024333 C\n0.642705 0.476093 0.367751 C\n0.389541 0.562851 0.224298 C\n0.345768 0.281004 0.641582 S\n0.288898 0.786913 0.267815 O\n",
"nsites": 15,
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"elements": [
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],
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"density_atomic": 0.10090162083691002,
"volume": 148.65965358717972,
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"formula_full": "H6 C7 S1 O1",
"formula_reduced": "H6C7SO",
"formula_anonymous": "ABC6D7",
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"spacegroup": 1
},
{
"id": "jvasp-48298",
"created_at": "2022-09-04T14:36:45.537805Z",
"updated_at": "2022-09-04T14:36:45.537830Z",
"structure_string": "Li2 Co2 Ni2 O8\n1.0\n5.663432 -0.024818 0.008650\n0.085097 5.662847 0.008650\n2.786644 -2.846308 4.025991\nLi Co Ni O\n2 2 2 8\ndirect\n0.500000 -0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Ni\n-0.000000 -0.000000 0.500000 Ni\n0.213949 0.763556 0.022495 O\n0.239547 0.229285 0.968835 O\n0.241060 0.236444 0.522494 O\n0.239551 0.791618 0.531165 O\n0.760449 0.208382 0.468835 O\n0.758940 0.763555 0.477505 O\n0.760453 0.770715 0.031165 O\n0.786050 0.236444 0.977505 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10842047367404588,
"volume": 129.12690311692833,
"volume_molar": 5.55443133195018,
"formula_full": "Li2 Co2 Ni2 O8",
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"spacegroup": 74
},
{
"id": "jvasp-102414",
"created_at": "2022-09-04T14:36:45.331588Z",
"updated_at": "2022-09-04T14:36:45.331607Z",
"structure_string": "Rb2 Li1 Mo1 Br6\n1.0\n6.492559 -0.000000 3.748481\n2.164186 6.121244 3.748481\n-0.000000 -0.000000 7.496962\nRb Li Mo Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.754274 0.245726 0.245726 Br\n0.245727 0.245726 0.754273 Br\n0.245727 0.754273 0.754273 Br\n0.245727 0.754273 0.245726 Br\n0.754274 0.245726 0.754273 Br\n0.754274 0.754273 0.245726 Br\n",
"nsites": 10,
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],
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"density_atomic": 0.03356287026787818,
"volume": 297.9482958455625,
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"formula_full": "Rb2 Li1 Mo1 Br6",
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"spacegroup": 225
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{
"id": "jvasp-101958",
"created_at": "2022-09-04T14:36:45.735912Z",
"updated_at": "2022-09-04T14:36:45.735932Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.134760 -0.108902 -0.452823\n-1.248664 4.075932 -0.190188\n0.080638 -0.107716 12.147850\nCd H C O\n1 12 8 4\ndirect\n0.425061 0.081070 0.176952 Cd\n0.236024 0.822377 0.557795 H\n0.429005 0.705623 0.886438 H\n0.332610 0.324571 0.943287 H\n0.051962 0.813625 0.770462 H\n0.632433 0.721226 0.705031 H\n0.108850 0.314933 0.663392 H\n0.799042 0.720003 0.508131 H\n0.882618 0.270785 0.857491 H\n0.480434 0.165693 0.780120 H\n0.244852 0.279707 0.466929 H\n0.809345 0.168899 0.420993 H\n0.678578 0.200854 0.607894 H\n0.772111 0.689905 0.022257 C\n0.542057 0.520349 0.916986 C\n0.689842 0.377136 0.823047 C\n0.825777 0.607552 0.734443 C\n-0.000207 0.613203 0.535301 C\n0.040436 0.383493 0.440386 C\n0.132973 0.526827 0.332279 C\n0.905079 0.417892 0.635750 C\n0.070545 0.884528 0.016151 O\n0.328978 0.822808 0.334845 O\n0.023242 0.330746 0.241959 O\n0.645310 0.642349 0.114808 O\n",
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{
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"created_at": "2022-09-04T14:36:46.189291Z",
"updated_at": "2022-09-04T14:36:46.189325Z",
"structure_string": "Na4 Zn2 Ge2 O8\n1.0\n0.000000 5.377056 0.001544\n5.633292 0.000000 0.000000\n0.000000 -5.363630 -7.192734\nNa Zn Ge O\n4 2 2 8\ndirect\n0.511222 0.821263 0.003321 Na\n0.258556 0.320524 0.748163 Na\n0.511222 0.178737 0.503320 Na\n0.258556 0.679476 0.248163 Na\n0.997170 0.185699 0.998098 Zn\n0.997170 0.814300 0.498098 Zn\n0.745563 0.683744 0.750630 Ge\n0.745563 0.316256 0.250630 Ge\n0.390903 0.295526 0.226300 O\n0.390903 0.704474 0.726300 O\n0.676855 0.795545 0.542981 O\n0.676855 0.204454 0.042982 O\n0.037964 0.844604 0.955375 O\n0.855770 0.622126 0.275131 O\n0.855770 0.377873 0.775131 O\n0.037964 0.155396 0.455375 O\n",
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],
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"formula_full": "Na4 Zn2 Ge2 O8",
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{
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"created_at": "2022-09-04T14:36:46.210657Z",
"updated_at": "2022-09-04T14:36:46.210684Z",
"structure_string": "Ta2 Zn4 Cu2 O12\n1.0\n0.000000 5.350169 -0.020047\n7.436307 0.000000 0.000000\n0.000000 -1.095572 -5.470612\nTa Zn Cu O\n2 4 2 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.961353 0.750000 0.950513 Zn\n0.486803 0.750000 0.439586 Zn\n0.513198 0.250000 0.560414 Zn\n0.038648 0.250000 0.049487 Zn\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.822541 0.940142 0.160106 O\n0.369462 0.750000 0.070917 O\n0.177459 0.059859 0.839895 O\n0.713264 0.924869 0.650089 O\n0.286736 0.424869 0.349911 O\n0.713264 0.575132 0.650089 O\n0.286736 0.075132 0.349911 O\n0.822541 0.559859 0.160106 O\n0.630539 0.250000 0.929083 O\n0.177459 0.440141 0.839895 O\n0.856164 0.250000 0.459865 O\n0.143837 0.750000 0.540135 O\n",
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],
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}
]
}