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{
"id": "jvasp-11792",
"created_at": "2022-09-04T14:37:17.297451Z",
"updated_at": "2022-09-04T14:37:17.297471Z",
"structure_string": "Ni2 C2 O6\n1.0\n4.191576 -0.014090 3.647125\n1.652565 3.852082 3.647125\n-0.021455 -0.014090 5.556110\nNi C O\n2 2 6\ndirect\n0.500002 0.500000 0.499998 Ni\n0.000000 0.000000 0.000000 Ni\n0.750003 0.750000 0.749997 C\n0.250001 0.250000 0.249999 C\n0.470131 0.029871 0.749999 O\n0.750001 0.470129 0.029869 O\n0.970131 0.250000 0.529868 O\n0.529873 0.970129 0.249998 O\n0.250002 0.529870 0.970128 O\n0.029872 0.750000 0.470128 O\n",
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{
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"structure_string": "Na4 Pt2 S4\n1.0\n3.585318 -0.000000 0.000000\n-1.792658 5.184248 -0.000000\n-0.000000 0.000000 10.827682\nNa Pt S\n4 2 4\ndirect\n0.170747 0.341492 0.093181 Na\n0.829254 0.658508 0.593181 Na\n0.432470 0.864941 0.876409 Na\n0.567530 0.135059 0.376409 Na\n0.863897 0.727793 0.254593 Pt\n0.136104 0.272207 0.754593 Pt\n0.551251 0.102502 0.635157 S\n0.448749 0.897499 0.135157 S\n0.720543 0.441085 0.874658 S\n0.279458 0.558915 0.374658 S\n",
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{
"id": "jvasp-11548",
"created_at": "2022-09-04T14:37:10.579391Z",
"updated_at": "2022-09-04T14:37:10.579418Z",
"structure_string": "Mg4 Fe2 N4\n1.0\n3.986139 -0.000000 1.602006\n1.356904 4.722625 2.383922\n-0.179744 0.103043 6.207436\nMg Fe N\n4 2 4\ndirect\n0.676479 0.240669 0.406376 Mg\n0.323522 0.759332 0.593624 Mg\n0.028488 0.693359 0.249664 Mg\n0.971513 0.306641 0.750337 Mg\n0.368612 0.138768 0.124009 Fe\n0.631389 0.861232 0.875992 Fe\n0.180406 0.245441 0.393749 N\n0.819594 0.754560 0.606252 N\n0.477027 0.260044 0.785905 N\n0.522974 0.739956 0.214096 N\n",
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"volume": 117.4599241556239,
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"formula_full": "Mg4 Fe2 N4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 12
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{
"id": "jvasp-105564",
"created_at": "2022-09-04T14:37:16.336622Z",
"updated_at": "2022-09-04T14:37:16.336649Z",
"structure_string": "Ca4 Pb2 N4\n1.0\n3.567131 0.000000 0.000000\n0.000000 3.571601 0.000000\n-0.000000 -0.000000 13.965414\nCa Pb N\n4 2 4\ndirect\n0.750000 0.751770 0.080531 Ca\n0.750000 0.751770 0.419469 Ca\n0.250000 0.248230 0.919469 Ca\n0.250000 0.248230 0.580531 Ca\n0.750000 0.643884 0.750000 Pb\n0.250000 0.356116 0.250000 Pb\n0.750000 0.773851 0.590748 N\n0.750000 0.773851 0.909251 N\n0.250000 0.226149 0.409252 N\n0.250000 0.226149 0.090748 N\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.05620360729516836,
"volume": 177.92452266421816,
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"formula_full": "Ca4 Pb2 N4",
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{
"id": "jvasp-57690",
"created_at": "2022-09-04T14:37:11.673229Z",
"updated_at": "2022-09-04T14:37:11.673249Z",
"structure_string": "Th6 Al4\n1.0\n8.124727 0.000000 -0.000000\n0.000000 8.124727 0.000000\n-0.000000 -0.000000 4.288751\nTh Al\n6 4\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.000000 Th\n0.677620 0.177620 0.500000 Th\n0.177620 0.322380 0.500000 Th\n0.822381 0.677620 0.500000 Th\n0.322380 0.822381 0.500000 Th\n0.883375 0.383375 0.000000 Al\n0.383375 0.116626 0.000000 Al\n0.616626 0.883375 0.000000 Al\n0.116626 0.616626 0.000000 Al\n",
"nsites": 10,
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"elements": [
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"density": 8.799068611599035,
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"volume": 283.1055520823876,
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"formula_full": "Th6 Al4",
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{
"id": "jvasp-10302",
"created_at": "2022-09-04T14:37:10.360246Z",
"updated_at": "2022-09-04T14:37:10.360257Z",
"structure_string": "K4 Ge2 As4\n1.0\n6.073857 0.000000 -2.645158\n-1.303967 6.176596 -2.994189\n-0.025856 0.035694 8.236653\nK Ge As\n4 2 4\ndirect\n0.641920 0.306633 0.283839 K\n0.358080 0.693367 0.716160 K\n0.858080 0.022793 0.716160 K\n0.141919 0.977207 0.283839 K\n0.250000 0.500000 -0.000000 Ge\n0.750000 0.500000 -0.000000 Ge\n0.894117 0.568602 0.788234 As\n0.105883 0.431398 0.211765 As\n0.605883 0.780368 0.211765 As\n0.394117 0.219632 0.788234 As\n",
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"elements": [
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"density": 3.2279547377208235,
"density_atomic": 0.03232541361970683,
"volume": 309.3541235897322,
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"formula_full": "K4 Ge2 As4",
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{
"id": "jvasp-50167",
"created_at": "2022-09-04T14:37:10.938201Z",
"updated_at": "2022-09-04T14:37:10.938219Z",
"structure_string": "Cd2 Bi2 O6\n1.0\n5.893724 0.000045 0.000082\n2.946881 5.104144 -0.000003\n2.946692 1.701558 4.967907\nCd Bi O\n2 2 6\ndirect\n0.363683 0.363670 0.908972 Cd\n0.632378 0.632383 0.102851 Cd\n0.138350 0.138350 0.584952 Bi\n0.851130 0.851128 0.446606 Bi\n0.043366 0.484709 0.735442 O\n0.484703 0.736487 0.735456 O\n0.736485 0.043359 0.735447 O\n0.218553 0.965619 0.250094 O\n0.565741 0.218551 0.250088 O\n0.965609 0.565737 0.250096 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 8.208840238989978,
"density_atomic": 0.06691416246238835,
"volume": 149.44519414138793,
"volume_molar": 8.999799950249654,
"formula_full": "Cd2 Bi2 O6",
"formula_reduced": "CdBiO3",
"formula_anonymous": "ABC3",
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"spacegroup": 146
},
{
"id": "jvasp-59618",
"created_at": "2022-09-04T14:37:10.628981Z",
"updated_at": "2022-09-04T14:37:10.629002Z",
"structure_string": "Pu4 Sn2 Pt4\n1.0\n7.715726 0.000000 -0.000000\n-0.000000 7.715726 -0.000000\n0.000000 0.000000 3.790227\nPu Sn Pt\n4 2 4\ndirect\n0.327169 0.827169 0.500000 Pu\n0.827169 0.672831 0.500000 Pu\n0.172831 0.327169 0.500000 Pu\n0.672831 0.172831 0.500000 Pu\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.130061 0.630061 0.000000 Pt\n0.630061 0.869939 0.000000 Pt\n0.869939 0.369939 0.000000 Pt\n0.369939 0.130061 0.000000 Pt\n",
"nsites": 10,
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],
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"density": 14.672438254131007,
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"volume": 225.64141487090754,
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"formula_full": "Pu4 Sn2 Pt4",
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"spacegroup": 127
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{
"id": "jvasp-57095",
"created_at": "2022-09-04T14:37:09.949287Z",
"updated_at": "2022-09-04T14:37:09.949319Z",
"structure_string": "K1 Rb2 Fe1 F6\n1.0\n5.352524 -0.000000 3.090281\n1.784175 5.046408 3.090281\n-0.000000 -0.000000 6.180561\nK Rb Fe F\n1 2 1 6\ndirect\n0.499999 0.500000 0.500000 K\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Fe\n0.214976 0.785023 0.785023 F\n0.214976 0.785023 0.214977 F\n0.785022 0.214977 0.785023 F\n0.214977 0.214977 0.785023 F\n0.785022 0.214977 0.214977 F\n0.785021 0.785023 0.214977 F\n",
"nsites": 10,
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"density_atomic": 0.059900592675969117,
"volume": 166.9432563730174,
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"formula_full": "K1 Rb2 Fe1 F6",
"formula_reduced": "KRb2FeF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-21944",
"created_at": "2022-09-04T14:37:30.412619Z",
"updated_at": "2022-09-04T14:37:30.412641Z",
"structure_string": "Rb2 Na1 Er1 F6\n1.0\n5.404798 -0.000000 3.120462\n1.801599 5.095693 3.120462\n-0.000000 0.000000 6.240924\nRb Na Er F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750001 0.750000 0.749999 Rb\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.499999 Er\n0.256580 0.743420 0.743420 F\n0.256580 0.743420 0.256579 F\n0.743421 0.256580 0.743419 F\n0.256580 0.256580 0.743420 F\n0.743421 0.256580 0.256579 F\n0.743421 0.743420 0.256579 F\n",
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"volume": 171.8824819912809,
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"formula_full": "Rb2 Na1 Er1 F6",
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},
{
"id": "jvasp-107602",
"created_at": "2022-09-04T14:37:17.444785Z",
"updated_at": "2022-09-04T14:37:17.444810Z",
"structure_string": "K2 Na1 Al1 Cl6\n1.0\n6.112405 -0.000000 3.528999\n2.037468 5.762831 3.528999\n-0.000000 -0.000000 7.057997\nK Na Al Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Al\n0.766639 0.233361 0.233361 Cl\n0.233362 0.233361 0.766639 Cl\n0.233362 0.766639 0.766639 Cl\n0.233362 0.766639 0.233361 Cl\n0.766639 0.233361 0.766639 Cl\n0.766640 0.766639 0.233361 Cl\n",
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"formula_full": "K2 Na1 Al1 Cl6",
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{
"id": "jvasp-11007",
"created_at": "2022-09-04T14:37:09.917562Z",
"updated_at": "2022-09-04T14:37:09.917592Z",
"structure_string": "Ba6 Sb2 N2\n1.0\n3.793021 -6.569705 -0.000000\n3.793021 6.569705 0.000000\n-0.000000 -0.000000 6.699676\nBa Sb N\n6 2 2\ndirect\n0.161369 0.322738 0.750000 Ba\n0.838631 0.161369 0.250000 Ba\n0.677262 0.838631 0.750000 Ba\n0.322738 0.161369 0.250000 Ba\n0.838631 0.677262 0.250000 Ba\n0.161369 0.838631 0.750000 Ba\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Sb\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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}
]
}