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{
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{
"id": "jvasp-113640",
"created_at": "2022-09-04T14:38:50.634995Z",
"updated_at": "2022-09-04T14:38:50.635029Z",
"structure_string": "Hg1 I3\n1.0\n7.590675 0.061672 -0.033160\n-1.634631 -3.074208 -0.678019\n2.068556 -1.336448 -8.184062\nHg I\n1 3\ndirect\n0.981304 0.058481 0.943388 Hg\n0.374157 0.844731 0.156764 I\n0.567700 0.231916 0.770320 I\n0.757536 0.609241 0.395486 I\n",
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{
"id": "jvasp-111347",
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"updated_at": "2022-09-04T14:38:49.930334Z",
"structure_string": "Na1 Ho1 F4\n1.0\n3.786252 -0.000000 0.000000\n0.000000 3.786252 0.000000\n-0.000000 -0.000000 5.456736\nNa Ho F\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ho\n0.500000 0.000000 0.732404 F\n-0.000000 0.500000 0.267597 F\n0.500000 0.000000 0.267597 F\n-0.000000 0.500000 0.732404 F\n",
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{
"id": "jvasp-117538",
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"updated_at": "2022-09-04T14:38:51.241596Z",
"structure_string": "Ba2 Br2 F2\n1.0\n4.510890 0.000000 0.000000\n-0.000000 4.510890 -0.000000\n0.000000 0.000000 7.490665\nBa Br F\n2 2 2\ndirect\n0.500000 0.000000 0.806423 Ba\n0.000000 0.500000 0.193577 Ba\n0.000000 0.500000 0.648065 Br\n0.500000 0.000000 0.351935 Br\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 6,
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"elements": [
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"density": 5.147166269262007,
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"volume": 152.42101466034273,
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"spacegroup": 129
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{
"id": "jvasp-121115",
"created_at": "2022-09-04T14:38:52.542627Z",
"updated_at": "2022-09-04T14:38:52.542663Z",
"structure_string": "Hg1 Br3\n1.0\n4.037225 -0.326476 0.570968\n1.632090 -5.831809 -0.268543\n-1.416079 -1.752822 -5.609347\nHg Br\n1 3\ndirect\n-0.181088 0.022035 -0.098547 Hg\n0.318229 0.522649 0.400843 Br\n0.318564 0.827181 0.705373 Br\n0.317817 0.218289 0.096126 Br\n",
"nsites": 4,
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"elements": [
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"Br"
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"chemical_system": "Br-Hg",
"density": 6.05717186512502,
"density_atomic": 0.03313829289160651,
"volume": 120.70627817443024,
"volume_molar": 18.17275494455337,
"formula_full": "Hg1 Br3",
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"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 71
},
{
"id": "jvasp-111252",
"created_at": "2022-09-04T14:38:51.502539Z",
"updated_at": "2022-09-04T14:38:51.502561Z",
"structure_string": "Ca3 Sn1\n1.0\n4.959137 -0.000000 0.000000\n0.000000 4.959137 0.000000\n-0.000000 -0.000000 4.959137\nCa Sn\n3 1\ndirect\n-0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
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"elements": [
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"volume": 121.96025353911999,
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"formula_full": "Ca3 Sn1",
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"spacegroup": 221
},
{
"id": "jvasp-111331",
"created_at": "2022-09-04T14:38:52.075403Z",
"updated_at": "2022-09-04T14:38:52.075434Z",
"structure_string": "Tl3 In1\n1.0\n3.388639 -0.058874 0.000000\n-1.080234 3.212388 0.000000\n-0.000000 -0.000000 11.095985\nTl In\n3 1\ndirect\n0.500001 0.500001 0.755510 Tl\n0.000000 0.000000 0.500000 Tl\n0.500001 0.500001 0.244490 Tl\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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"density": 10.066694995424712,
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"volume": 120.08103332128047,
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{
"id": "jvasp-120960",
"created_at": "2022-09-04T14:38:49.782333Z",
"updated_at": "2022-09-04T14:38:49.782353Z",
"structure_string": "Cd1 In1 Se1\n1.0\n8.366464 2.559470 0.000000\n1.855258 3.636260 0.000000\n0.000000 0.000000 3.128958\nCd In Se\n1 1 1\ndirect\n0.449677 0.129548 0.000000 Cd\n-0.185214 0.079825 0.000000 In\n0.138126 0.096335 0.000000 Se\n",
"nsites": 3,
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"elements": [
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],
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"density": 6.329110595872627,
"density_atomic": 0.03734438034069555,
"volume": 80.33337205305799,
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"formula_full": "Cd1 In1 Se1",
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"formula_anonymous": "ABC",
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"spacegroup": 38
},
{
"id": "jvasp-119028",
"created_at": "2022-09-04T14:38:51.238832Z",
"updated_at": "2022-09-04T14:38:51.238861Z",
"structure_string": "Pr4 Zn10 Pb2\n1.0\n8.701868 -0.022627 0.000000\n-7.528570 4.363903 0.000000\n-0.000000 -0.000000 9.159704\nPr Zn Pb\n4 10 2\ndirect\n0.205237 0.794762 0.250000 Pr\n0.794762 0.205237 0.750000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.815040 0.184959 0.391137 Zn\n0.184959 0.815040 0.608862 Zn\n0.815040 0.184959 0.108862 Zn\n0.184959 0.815040 0.891137 Zn\n0.659083 0.340916 0.485688 Zn\n0.340916 0.659083 0.514311 Zn\n0.659083 0.340916 0.014311 Zn\n0.340916 0.659083 0.985688 Zn\n0.391688 0.608311 0.250000 Zn\n0.608311 0.391688 0.750000 Zn\n0.553730 0.446269 0.250000 Pb\n0.446269 0.553730 0.750000 Pb\n",
"nsites": 16,
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"elements": [
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"density": 7.826812310032864,
"density_atomic": 0.046206551598608314,
"volume": 346.2712417708726,
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"formula_full": "Pr4 Zn10 Pb2",
"formula_reduced": "Pr2Zn5Pb",
"formula_anonymous": "AB2C5",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-117119",
"created_at": "2022-09-04T14:38:50.654210Z",
"updated_at": "2022-09-04T14:38:50.654228Z",
"structure_string": "Sr12 Hg4\n1.0\n7.378806 -0.000000 0.000000\n0.000000 8.472345 0.000000\n-0.000000 -0.000000 10.881500\nSr Hg\n12 4\ndirect\n0.337666 0.679260 0.062078 Sr\n0.162334 0.179260 0.437922 Sr\n0.662334 0.320740 0.562078 Sr\n0.837666 0.820741 0.937922 Sr\n0.662334 0.320740 0.937922 Sr\n0.837666 0.820741 0.562078 Sr\n0.337666 0.679260 0.437922 Sr\n0.162334 0.179260 0.062078 Sr\n0.863037 0.530972 0.250000 Sr\n0.636963 0.030972 0.250000 Sr\n0.136963 0.469028 0.750000 Sr\n0.363037 0.969028 0.750000 Sr\n0.052909 0.881363 0.250000 Hg\n0.447091 0.381362 0.250000 Hg\n0.947092 0.118638 0.750000 Hg\n0.552909 0.618638 0.750000 Hg\n",
"nsites": 16,
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"elements": [
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"density": 4.525155257815449,
"density_atomic": 0.02352022607214252,
"volume": 680.2655701915419,
"volume_molar": 25.604093861719534,
"formula_full": "Sr12 Hg4",
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"spacegroup": 62
},
{
"id": "jvasp-118229",
"created_at": "2022-09-04T14:38:50.892797Z",
"updated_at": "2022-09-04T14:38:50.892823Z",
"structure_string": "Rb2 Cu2 Se2\n1.0\n4.223540 0.000000 0.000000\n-2.111770 3.657693 0.000000\n-0.000000 -0.000000 10.211257\nRb Cu Se\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.666666 0.333333 0.250000 Cu\n0.333333 0.666666 0.750000 Cu\n0.666666 0.333333 0.750000 Se\n0.333333 0.666666 0.250000 Se\n",
"nsites": 6,
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"density": 4.799554879822732,
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},
{
"id": "jvasp-117583",
"created_at": "2022-09-04T14:38:52.042146Z",
"updated_at": "2022-09-04T14:38:52.042174Z",
"structure_string": "Ba1 In1 F1\n1.0\n3.785722 0.000000 0.000000\n0.000000 3.785722 -0.000000\n-0.000000 0.000000 8.076666\nBa In F\n1 1 1\ndirect\n0.000000 0.000000 0.423152 Ba\n0.000000 0.000000 -0.005190 In\n0.000000 0.000000 0.721217 F\n",
"nsites": 3,
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"elements": [
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"density": 3.889722139444614,
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},
{
"id": "jvasp-115581",
"created_at": "2022-09-04T14:38:52.287375Z",
"updated_at": "2022-09-04T14:38:52.287396Z",
"structure_string": "Ba1 Zn1 F2\n1.0\n3.875092 0.000000 0.000000\n0.000000 3.875092 0.000000\n0.000000 -0.000000 5.293388\nBa Zn F\n1 1 2\ndirect\n0.500000 0.500000 0.556535 Ba\n0.000000 0.000000 0.979048 Zn\n0.000000 0.000000 0.395440 F\n0.500000 0.500000 0.078977 F\n",
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"formula_full": "Ba1 Zn1 F2",
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}
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}