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{
"id": "jvasp-55967",
"created_at": "2022-09-04T14:38:08.535828Z",
"updated_at": "2022-09-04T14:38:08.535863Z",
"structure_string": "Pb7 Cl2 F12\n1.0\n5.144743 -8.910955 -0.000000\n5.144743 8.910955 0.000000\n0.000000 0.000000 3.974747\nPb Cl F\n7 2 12\ndirect\n0.109984 0.413515 0.500000 Pb\n0.586485 0.696469 0.500000 Pb\n0.303531 0.890015 0.500000 Pb\n0.712807 0.113954 0.000000 Pb\n0.401147 0.287193 0.000000 Pb\n0.886045 0.598852 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.333333 0.666667 0.000000 Cl\n0.666667 0.333333 0.500000 Cl\n0.277336 0.114393 0.500000 F\n0.960175 0.388428 0.000000 F\n0.083038 0.871900 0.000000 F\n0.428252 0.039825 0.000000 F\n0.568665 0.947570 0.500000 F\n0.378906 0.431335 0.500000 F\n0.052429 0.621094 0.500000 F\n0.788862 0.916961 0.000000 F\n0.611572 0.571747 0.000000 F\n0.128099 0.211137 0.000000 F\n0.885606 0.162943 0.500000 F\n0.837056 0.722663 0.500000 F\n",
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{
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"structure_string": "Fe2 Sb4\n1.0\n3.309617 0.000000 0.000000\n0.000000 5.766519 0.000000\n0.000000 -0.000000 6.535760\nFe Sb\n2 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.197728 0.355339 Sb\n0.000000 0.802272 0.644661 Sb\n0.500000 0.302272 0.855339 Sb\n0.500000 0.697728 0.144661 Sb\n",
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{
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"created_at": "2022-09-04T14:37:32.022914Z",
"updated_at": "2022-09-04T14:37:32.022941Z",
"structure_string": "Fe4 As2\n1.0\n3.660301 0.000000 0.000000\n0.000000 3.660301 -0.000000\n0.000000 0.000000 5.803494\nFe As\n4 2\ndirect\n0.500000 0.000000 0.684627 Fe\n0.000000 0.500000 0.315372 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.267975 As\n0.000000 0.500000 0.732025 As\n",
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"formula_full": "Fe4 As2",
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"spacegroup": 129
},
{
"id": "jvasp-35389",
"created_at": "2022-09-04T14:37:50.814280Z",
"updated_at": "2022-09-04T14:37:50.814299Z",
"structure_string": "Ho2 B4 C1\n1.0\n-3.262622 -0.000000 -0.000000\n-1.631310 -3.275909 3.753255\n-1.631310 3.275909 3.753255\nHo B C\n2 4 1\ndirect\n0.265617 0.234383 0.234383 Ho\n0.734381 0.765618 0.765618 Ho\n0.499999 0.365700 0.634301 B\n0.499999 0.634301 0.365700 B\n-0.000001 0.772669 0.227332 B\n-0.000001 0.227332 0.772669 B\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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"spacegroup": 71
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{
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"created_at": "2022-09-04T14:36:32.504468Z",
"updated_at": "2022-09-04T14:36:32.504498Z",
"structure_string": "Mn1 Al1 Ni6\n1.0\n3.570821 0.000000 0.000000\n0.000000 3.570821 0.000000\n0.000000 0.000000 7.091860\nMn Al Ni\n1 1 6\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.250683 Ni\n0.500000 0.000000 0.749317 Ni\n0.000000 0.500000 0.250683 Ni\n0.000000 0.500000 0.749317 Ni\n",
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{
"id": "jvasp-37320",
"created_at": "2022-09-04T14:37:53.664902Z",
"updated_at": "2022-09-04T14:37:53.664922Z",
"structure_string": "Sm3 Dy1\n1.0\n-2.519743 2.519743 5.032852\n2.519743 -2.519743 5.032852\n2.519743 2.519743 -5.032852\nSm Dy\n3 1\ndirect\n0.750000 0.250000 0.500002 Sm\n0.250000 0.750000 0.500002 Sm\n0.500001 0.500001 0.000000 Sm\n0.000000 0.000000 0.000000 Dy\n",
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{
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"created_at": "2022-09-04T14:37:16.765482Z",
"updated_at": "2022-09-04T14:37:16.765503Z",
"structure_string": "Ba2 Pb2 O6\n1.0\n5.285577 -0.000000 3.050828\n1.779369 5.028727 3.021293\n-0.015170 -0.033663 6.130342\nBa Pb O\n2 2 6\ndirect\n0.750000 0.744389 0.755611 Ba\n0.250000 0.255612 0.244388 Ba\n0.500000 0.500001 0.499999 Pb\n0.000000 0.000000 0.000000 Pb\n0.710094 0.289907 0.789906 O\n0.789907 0.710094 0.210093 O\n0.289907 0.710094 0.210093 O\n0.210093 0.289907 0.789906 O\n0.250000 0.820072 0.679928 O\n0.750000 0.179929 0.320070 O\n",
"nsites": 10,
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"elements": [
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"density": 7.971650181444958,
"density_atomic": 0.0611507229328602,
"volume": 163.53036432585426,
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"formula_full": "Ba2 Pb2 O6",
"formula_reduced": "BaPbO3",
"formula_anonymous": "ABC3",
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"spacegroup": 74
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{
"id": "jvasp-40593",
"created_at": "2022-09-04T14:37:57.172610Z",
"updated_at": "2022-09-04T14:37:57.172629Z",
"structure_string": "La3 Pb1\n1.0\n5.065343 -0.000000 -0.000000\n0.000000 5.065343 0.000000\n-0.000000 -0.000000 5.065343\nLa Pb\n3 1\ndirect\n0.500000 0.500000 0.000000 La\n0.500000 0.000000 0.500000 La\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Pb\n",
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"elements": [
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"formula_full": "La3 Pb1",
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},
{
"id": "jvasp-37044",
"created_at": "2022-09-04T14:35:46.584570Z",
"updated_at": "2022-09-04T14:35:46.584597Z",
"structure_string": "Ti1 Fe2 As1\n1.0\n2.901284 2.901284 0.000000\n2.901284 0.000000 -2.901284\n-0.000000 2.901284 -2.901284\nTi Fe As\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Fe\n0.749999 0.749999 0.749999 Fe\n0.499999 0.499999 0.499999 As\n",
"nsites": 4,
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},
{
"id": "jvasp-12308",
"created_at": "2022-09-04T14:38:15.128761Z",
"updated_at": "2022-09-04T14:38:15.128794Z",
"structure_string": "Ba2 Pb2 O6\n1.0\n5.288255 0.007132 3.045764\n3.490653 5.039734 0.042154\n-0.009239 0.013625 6.130667\nBa Pb O\n2 2 6\ndirect\n0.994354 0.255636 0.255637 Ba\n0.005645 0.744363 0.744363 Ba\n0.499999 0.000000 0.500000 Pb\n0.500000 0.499999 -0.000000 Pb\n0.429829 0.820083 0.820083 O\n0.570169 0.179917 0.179917 O\n-0.000000 0.710016 0.289983 O\n-0.000001 0.289984 0.710017 O\n0.499999 0.710093 0.289906 O\n0.499999 0.289907 0.710094 O\n",
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"formula_full": "Ba2 Pb2 O6",
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},
{
"id": "jvasp-119625",
"created_at": "2022-09-04T14:38:52.596928Z",
"updated_at": "2022-09-04T14:38:52.596955Z",
"structure_string": "Sr2 Cu18 Sn8\n1.0\n7.542253 -0.020194 -4.473137\n-2.456506 7.131028 -4.473137\n0.014443 0.020194 8.768941\nSr Cu Sn\n2 18 8\ndirect\n0.750000 0.750001 -0.000000 Sr\n0.250000 0.250000 -0.000000 Sr\n0.500000 0.000000 0.500000 Cu\n-0.000000 0.500000 0.499999 Cu\n0.299686 0.447482 0.747168 Cu\n0.700313 0.552518 0.252831 Cu\n0.200313 0.947483 0.147795 Cu\n0.799686 0.052518 0.852203 Cu\n0.552517 0.299686 0.852203 Cu\n0.947481 0.799687 0.747167 Cu\n0.447482 0.700314 0.147796 Cu\n0.281354 0.565917 0.499999 Cu\n0.052518 0.200314 0.252831 Cu\n0.218645 0.718645 0.284562 Cu\n0.934082 0.218645 0.499999 Cu\n0.718644 0.434083 0.499999 Cu\n0.434082 0.934083 0.715437 Cu\n0.781354 0.281355 0.715437 Cu\n0.065917 0.781355 0.499999 Cu\n0.565917 0.065918 0.284562 Cu\n0.440180 0.312573 0.499999 Sn\n0.059819 0.559819 0.872390 Sn\n0.687427 0.187428 0.127609 Sn\n0.559819 0.687428 0.499999 Sn\n0.187427 0.059819 0.500000 Sn\n0.940180 0.440181 0.127609 Sn\n0.312572 0.812572 0.872390 Sn\n0.812572 0.940181 0.499999 Sn\n",
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{
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"created_at": "2022-09-04T14:35:59.442793Z",
"updated_at": "2022-09-04T14:35:59.442818Z",
"structure_string": "Au4 Br4\n1.0\n6.024684 0.117612 -3.121107\n-3.826349 5.578240 -0.542446\n0.080675 -0.117612 6.784660\nAu Br\n4 4\ndirect\n-0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.499999 0.500000 -0.000001 Au\n0.500000 -0.000000 -0.000000 Au\n0.749999 0.566402 0.816401 Br\n0.249999 0.816402 0.566401 Br\n0.250000 0.433598 0.183597 Br\n0.749999 0.183598 0.433597 Br\n",
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}
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}