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{
"id": "jvasp-23170",
"created_at": "2022-09-04T14:37:40.162461Z",
"updated_at": "2022-09-04T14:37:40.162487Z",
"structure_string": "Co6 O8\n1.0\n4.918302 -0.000000 2.839583\n1.639434 4.637019 2.839583\n-0.000000 0.000000 5.679165\nCo O\n6 8\ndirect\n0.500000 0.000000 0.500000 Co\n-0.000000 0.500000 0.500000 Co\n0.499999 0.500000 -0.000000 Co\n0.499999 0.500000 0.500000 Co\n0.125000 0.125000 0.125000 Co\n0.874999 0.875000 0.875000 Co\n0.740205 0.740206 0.740206 O\n0.259794 0.259794 0.720617 O\n0.259794 0.720616 0.259794 O\n0.720616 0.259794 0.259794 O\n0.740205 0.279384 0.740206 O\n0.279383 0.740206 0.740206 O\n0.259794 0.259794 0.259794 O\n0.740205 0.740206 0.279384 O\n",
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{
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"structure_string": "Dy4 Cd2 Se8\n1.0\n7.187253 -0.000000 4.149563\n2.395752 6.776208 4.149563\n0.000000 0.000000 8.299126\nDy Cd Se\n4 2 8\ndirect\n0.500000 0.500000 -0.000000 Dy\n-0.000000 0.500000 0.500000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.125000 0.125000 0.125000 Cd\n0.874999 0.875000 0.875000 Cd\n0.270341 0.743220 0.743220 Se\n0.256780 0.256780 0.729659 Se\n0.256780 0.729659 0.256780 Se\n0.743219 0.743220 0.743220 Se\n0.256780 0.256780 0.256780 Se\n0.743219 0.743220 0.270342 Se\n0.729658 0.256780 0.256780 Se\n0.743219 0.270342 0.743220 Se\n",
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"volume_molar": 17.386208609571277,
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{
"id": "jvasp-54400",
"created_at": "2022-09-04T14:37:38.720430Z",
"updated_at": "2022-09-04T14:37:38.720450Z",
"structure_string": "Mg2 Fe4 O8\n1.0\n5.781399 0.010188 0.003313\n2.879527 5.011669 0.006177\n2.887328 1.669479 4.723723\nMg Fe O\n2 4 8\ndirect\n0.874998 0.374999 0.875003 Mg\n0.125003 0.625002 0.124997 Mg\n0.500000 0.000000 0.499999 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.736990 0.788535 0.737142 O\n0.262669 0.762854 0.711472 O\n0.262852 0.762669 0.263009 O\n0.737332 0.237147 0.288528 O\n0.711466 0.763012 0.262673 O\n0.288534 0.236989 0.737327 O\n0.737148 0.237332 0.736990 O\n0.263011 0.211466 0.262858 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Fe-Mg-O",
"density": 4.860979587780993,
"density_atomic": 0.10246105267621977,
"volume": 136.63728445422527,
"volume_molar": 5.877492571767888,
"formula_full": "Mg2 Fe4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-24999",
"created_at": "2022-09-04T14:37:44.755065Z",
"updated_at": "2022-09-04T14:37:44.755075Z",
"structure_string": "Ba4 In2 Cl2 O6\n1.0\n4.263518 -0.000000 -0.000000\n-0.000000 4.263518 0.000000\n-0.000000 0.000000 15.158990\nBa In Cl O\n4 2 2 6\ndirect\n0.000000 0.500000 0.095640 Ba\n0.000000 0.500000 0.353742 Ba\n0.500000 0.000000 0.646258 Ba\n0.500000 0.000000 0.904360 Ba\n0.000000 0.500000 0.786005 In\n0.500000 0.000000 0.213995 In\n0.000000 0.500000 0.573211 Cl\n0.500000 0.000000 0.426789 Cl\n0.500000 0.000000 0.074724 O\n0.500000 0.500000 0.238680 O\n0.000000 0.000000 0.761320 O\n0.000000 0.500000 0.925276 O\n0.500000 0.500000 0.761320 O\n0.000000 0.000000 0.238680 O\n",
"nsites": 14,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Ba-Cl-In-O",
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"density_atomic": 0.050806767852055755,
"volume": 275.55384040107816,
"volume_molar": 11.853028670384768,
"formula_full": "Ba4 In2 Cl2 O6",
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"formula_anonymous": "ABC2D3",
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"spacegroup": 129
},
{
"id": "jvasp-58128",
"created_at": "2022-09-04T14:37:37.646412Z",
"updated_at": "2022-09-04T14:37:37.646440Z",
"structure_string": "Mg2 Ag4 O8\n1.0\n5.210995 -0.000000 -2.735839\n-1.436350 5.009129 -2.735839\n0.298823 0.396551 6.899824\nMg Ag O\n2 4 8\ndirect\n0.374999 0.625000 0.749999 Mg\n0.624999 0.375000 0.249999 Mg\n-0.000000 -0.000000 0.500000 Ag\n0.000000 0.500000 -0.000000 Ag\n0.499999 -0.000000 0.499999 Ag\n0.000000 0.000000 0.000000 Ag\n0.734890 0.752568 0.469782 O\n0.782785 0.265109 0.030217 O\n0.247432 0.265109 0.030217 O\n0.265108 0.247433 0.530217 O\n0.265108 0.782786 0.530217 O\n0.217214 0.734891 -0.030218 O\n0.734890 0.217214 0.469782 O\n0.752567 0.734891 -0.030218 O\n",
"nsites": 14,
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"elements": [
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"density": 5.2752642909335075,
"density_atomic": 0.07314150119565963,
"volume": 191.40979842003557,
"volume_molar": 8.233548206633428,
"formula_full": "Mg2 Ag4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 141
},
{
"id": "jvasp-24321",
"created_at": "2022-09-04T14:37:36.167222Z",
"updated_at": "2022-09-04T14:37:36.167240Z",
"structure_string": "Na2 P2 Pd2 S8\n1.0\n6.452113 -0.000000 -3.309230\n-1.697273 6.224871 -3.309230\n0.060092 0.078670 8.061726\nNa P Pd S\n2 2 2 8\ndirect\n0.750000 0.750000 0.500000 Na\n0.250000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.500000 0.000000 -0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.706028 0.206028 0.717619 S\n0.988410 0.488410 0.282381 S\n0.206028 0.011590 0.717620 S\n0.511590 0.706028 0.717619 S\n0.293972 0.793972 0.282381 S\n0.793972 0.988410 0.282381 S\n0.488410 0.293972 0.282381 S\n0.011590 0.511590 0.717620 S\n",
"nsites": 14,
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"elements": [
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"Pd",
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"density": 2.9302033978003124,
"density_atomic": 0.04279419695075354,
"volume": 327.14716007197984,
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"formula_full": "Na2 P2 Pd2 S8",
"formula_reduced": "NaPPdS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 140
},
{
"id": "jvasp-59636",
"created_at": "2022-09-04T14:37:34.325920Z",
"updated_at": "2022-09-04T14:37:34.325944Z",
"structure_string": "Yb4 Mn2 S8\n1.0\n6.624928 -0.000000 3.824904\n2.208310 6.246042 3.824904\n-0.000000 -0.000000 7.649808\nYb Mn S\n4 2 8\ndirect\n0.500000 0.500000 -0.000001 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.875000 0.875000 0.874999 Mn\n0.125000 0.125000 0.125000 Mn\n0.756727 0.756726 0.756726 S\n0.243274 0.243274 0.770179 S\n0.243274 0.770179 0.243273 S\n0.770180 0.243274 0.243273 S\n0.756726 0.229820 0.756726 S\n0.229821 0.756726 0.756726 S\n0.243274 0.243274 0.243274 S\n0.756727 0.756726 0.229820 S\n",
"nsites": 14,
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],
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"density": 5.552983391251003,
"density_atomic": 0.044227402899601656,
"volume": 316.5458309134877,
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"formula_full": "Yb4 Mn2 S8",
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"spacegroup": 227
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{
"id": "jvasp-12304",
"created_at": "2022-09-04T14:37:39.124715Z",
"updated_at": "2022-09-04T14:37:39.124735Z",
"structure_string": "Sr2 In4 Te8\n1.0\n6.907971 0.176095 0.000000\n-3.277498 6.083509 0.000000\n0.000000 0.000000 11.903866\nSr In Te\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Sr\n0.500000 0.500000 0.250000 Sr\n0.228851 0.764804 0.000000 In\n0.771148 0.235195 0.000000 In\n0.764804 0.228851 0.500000 In\n0.235196 0.771148 0.500000 In\n0.658512 0.789294 0.000000 Te\n0.341487 0.210706 0.000000 Te\n0.789294 0.658512 0.500000 Te\n0.210706 0.341487 0.500000 Te\n0.500000 -0.000000 0.685979 Te\n-0.000000 0.500000 0.814021 Te\n0.500000 -0.000000 0.314021 Te\n-0.000000 0.500000 0.185979 Te\n",
"nsites": 14,
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"density": 5.420163958470753,
"density_atomic": 0.02760650948948451,
"volume": 507.12677042103735,
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"formula_full": "Sr2 In4 Te8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-32852",
"created_at": "2022-09-04T14:38:03.954410Z",
"updated_at": "2022-09-04T14:38:03.954437Z",
"structure_string": "Ti2 N6 Cl6\n1.0\n5.764836 -0.006272 0.716758\n1.270041 6.449831 0.103436\n-0.027192 0.082230 7.476360\nTi N Cl\n2 6 6\ndirect\n0.719281 0.931002 0.136659 Ti\n0.280720 0.068998 0.863342 Ti\n0.389084 0.118604 0.123225 N\n0.714797 0.747938 0.767060 N\n0.812826 0.624843 0.665764 N\n0.610917 0.881396 0.876776 N\n0.187175 0.375157 0.334237 N\n0.285204 0.252062 0.232940 N\n0.381242 0.353931 0.745245 Cl\n0.618759 0.646069 0.254756 Cl\n0.891254 0.235515 0.961526 Cl\n0.108747 0.764485 0.038475 Cl\n0.236017 0.913303 0.613049 Cl\n0.763984 0.086697 0.386952 Cl\n",
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],
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"volume": 278.1987486468686,
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"formula_full": "Ti2 N6 Cl6",
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"spacegroup": 2
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{
"id": "jvasp-53177",
"created_at": "2022-09-04T14:38:13.907315Z",
"updated_at": "2022-09-04T14:38:13.907335Z",
"structure_string": "Yb2 Bi4 Te8\n1.0\n8.091469 -0.000000 -2.877925\n-4.037645 7.021427 -2.855046\n-0.016178 -0.000000 8.588018\nYb Bi Te\n2 4 8\ndirect\n0.124999 0.750000 0.875000 Yb\n0.375000 0.250000 0.625000 Yb\n0.250000 0.507064 0.257064 Bi\n0.742936 0.492936 0.249999 Bi\n0.750000 0.992936 0.242935 Bi\n0.757064 0.007064 0.750000 Bi\n0.051622 0.430945 0.507195 Te\n0.448377 0.955572 0.379321 Te\n0.076249 0.069056 0.120678 Te\n0.423750 0.544429 0.992805 Te\n0.492805 0.044429 0.923750 Te\n0.620678 0.569056 0.576249 Te\n0.007194 0.930945 0.551622 Te\n0.879322 0.455571 0.948377 Te\n",
"nsites": 14,
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{
"id": "jvasp-30454",
"created_at": "2022-09-04T14:38:05.493422Z",
"updated_at": "2022-09-04T14:38:05.493431Z",
"structure_string": "Mg4 Pb2 O8\n1.0\n5.430465 -0.000012 -0.000278\n-0.000018 9.506627 0.000029\n-0.000164 0.000009 3.181258\nMg Pb O\n4 2 8\ndirect\n0.057566 0.323185 0.500019 Mg\n0.442430 0.823182 0.499996 Mg\n0.557586 0.176827 0.499983 Mg\n0.942415 0.676827 0.500011 Mg\n0.000023 0.000001 0.000009 Pb\n0.499978 0.500004 -0.000011 Pb\n0.152558 0.787069 0.000013 O\n0.270876 0.034266 0.500046 O\n0.229126 0.534266 0.499950 O\n0.347443 0.287073 -0.000002 O\n0.652548 0.712925 0.000006 O\n0.770819 0.465726 0.500031 O\n0.729180 0.965723 0.499970 O\n0.847447 0.212929 -0.000018 O\n",
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],
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"spacegroup": 55
},
{
"id": "jvasp-12314",
"created_at": "2022-09-04T14:38:12.337058Z",
"updated_at": "2022-09-04T14:38:12.337075Z",
"structure_string": "Ga4 Pb2 O8\n1.0\n5.311427 0.000000 0.000000\n-2.655714 4.721810 0.000000\n0.000000 -0.000000 8.632733\nGa Pb O\n4 2 8\ndirect\n0.709945 0.346644 0.447806 Ga\n0.363302 0.653356 0.552194 Ga\n0.709945 0.346644 0.052194 Ga\n0.363302 0.653356 0.947806 Ga\n0.022297 0.048209 0.250000 Pb\n0.974089 0.951791 0.750000 Pb\n0.873677 0.386957 0.250000 O\n0.486720 0.613043 0.750000 O\n0.679818 -0.000000 0.500000 O\n0.679818 -0.000000 0.000000 O\n0.369326 0.361804 0.439609 O\n0.007522 0.638196 0.560390 O\n0.007522 0.638196 0.939609 O\n0.369326 0.361804 0.060390 O\n",
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"formula_full": "Ga4 Pb2 O8",
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"spacegroup": 40
}
]
}