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{
"id": "jvasp-66580",
"created_at": "2022-09-04T14:35:58.705146Z",
"updated_at": "2022-09-04T14:35:58.705165Z",
"structure_string": "Ba1 Hg1 Br1\n1.0\n-0.000000 3.927508 3.927508\n3.927508 -0.000000 3.927508\n3.927508 3.927508 0.000000\nBa Hg Br\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Br\n",
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{
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"structure_string": "Ba2 Cu2 Sn4\n1.0\n4.707330 0.000000 -0.000000\n0.000000 4.716230 -1.150124\n-0.000000 -0.045302 10.059043\nBa Cu Sn\n2 2 4\ndirect\n0.250000 0.607796 0.215591 Ba\n0.750000 0.392205 0.784409 Ba\n0.750000 0.179454 0.358908 Cu\n0.250000 0.820547 0.641092 Cu\n0.250000 0.956632 0.913264 Sn\n0.750000 0.043369 0.086736 Sn\n0.750000 0.750320 0.500640 Sn\n0.250000 0.249680 0.499360 Sn\n",
"nsites": 8,
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"density": 6.525211272076384,
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"formula_full": "Ba2 Cu2 Sn4",
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{
"id": "jvasp-65733",
"created_at": "2022-09-04T14:35:42.647082Z",
"updated_at": "2022-09-04T14:35:42.647109Z",
"structure_string": "Ba1 Ca1 Mg2\n1.0\n5.919570 -0.000000 -0.000000\n0.000000 5.919570 0.000000\n-0.000000 0.000000 4.043095\nBa Ca Mg\n1 1 2\ndirect\n0.500000 0.500000 0.499999 Ba\n0.000000 0.000000 0.499999 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.028233565329878925,
"volume": 141.6753411503043,
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"formula_full": "Ba1 Ca1 Mg2",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-105619",
"created_at": "2022-09-04T14:35:59.090483Z",
"updated_at": "2022-09-04T14:35:59.090509Z",
"structure_string": "K2 Na1 Nd1 Cl6\n1.0\n6.575465 0.000000 3.796347\n2.191821 6.199408 3.796347\n-0.000000 0.000000 7.592694\nK Na Nd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.748101 0.251900 0.251900 Cl\n0.251900 0.251900 0.748100 Cl\n0.251900 0.748101 0.748100 Cl\n0.251900 0.748101 0.251900 Cl\n0.748101 0.251900 0.748100 Cl\n0.748101 0.748101 0.251900 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Nd",
"Cl"
],
"chemical_system": "Cl-K-Na-Nd",
"density": 2.4579936664864217,
"density_atomic": 0.032309289878577015,
"volume": 309.5085047545596,
"volume_molar": 18.639037820490874,
"formula_full": "K2 Na1 Nd1 Cl6",
"formula_reduced": "K2NaNdCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-70855",
"created_at": "2022-09-04T14:35:51.745517Z",
"updated_at": "2022-09-04T14:35:51.745536Z",
"structure_string": "Be1 Hg4 Pd1\n1.0\n0.000000 4.037263 4.037263\n4.037263 -0.000000 4.037263\n4.037263 4.037263 0.000000\nBe Hg Pd\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.125718 0.624761 0.624761 Hg\n0.624761 0.624761 0.624761 Hg\n0.624761 0.125718 0.624761 Hg\n0.624761 0.624761 0.125718 Hg\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 6,
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"elements": [
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"Hg",
"Pd"
],
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"density": 11.579833922977668,
"density_atomic": 0.045589006696742755,
"volume": 131.61067622972993,
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"formula_full": "Be1 Hg4 Pd1",
"formula_reduced": "BeHg4Pd",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-67553",
"created_at": "2022-09-04T14:36:05.250771Z",
"updated_at": "2022-09-04T14:36:05.250787Z",
"structure_string": "K4 Be1 Pb1\n1.0\n0.000000 4.934353 4.934353\n4.934353 -0.000000 4.934353\n4.934353 4.934353 0.000000\nK Be Pb\n4 1 1\ndirect\n0.125500 0.624833 0.624833 K\n0.624833 0.624833 0.624833 K\n0.624833 0.125500 0.624833 K\n0.624833 0.624833 0.125500 K\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Pb\n",
"nsites": 6,
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"elements": [
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"Pb"
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"chemical_system": "Be-K-Pb",
"density": 2.5750020512411025,
"density_atomic": 0.02497069376505391,
"volume": 240.28167004302077,
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"formula_full": "K4 Be1 Pb1",
"formula_reduced": "K4BePb",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-85302",
"created_at": "2022-09-04T14:35:58.033138Z",
"updated_at": "2022-09-04T14:35:58.033150Z",
"structure_string": "K4 Sn2 Br12\n1.0\n7.548836 0.000000 0.000000\n0.000000 7.373200 -0.047778\n0.000000 -0.035262 10.489974\nK Sn Br\n4 2 12\ndirect\n0.437386 0.981725 0.251921 K\n0.062614 0.481725 0.751921 K\n0.937386 0.518275 0.248078 K\n0.562615 0.018275 0.748078 K\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.701640 0.790292 0.462215 Br\n-0.002718 0.928927 0.752324 Br\n0.201640 0.709708 0.037785 Br\n0.298360 0.209708 0.537785 Br\n0.497282 0.571074 0.747675 Br\n0.002718 0.071074 0.247675 Br\n0.289533 0.199682 0.968984 Br\n0.710468 0.800319 0.031015 Br\n0.210467 0.699681 0.468984 Br\n0.502718 0.428927 0.252324 Br\n0.789533 0.300319 0.531015 Br\n0.798360 0.290292 0.962215 Br\n",
"nsites": 18,
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"elements": [
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"Sn",
"Br"
],
"chemical_system": "Br-K-Sn",
"density": 3.8471327622544567,
"density_atomic": 0.030829859719846,
"volume": 583.8495589525152,
"volume_molar": 19.53346792597758,
"formula_full": "K4 Sn2 Br12",
"formula_reduced": "K2SnBr6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-68108",
"created_at": "2022-09-04T14:35:46.832338Z",
"updated_at": "2022-09-04T14:35:46.832355Z",
"structure_string": "K1 Be1 Zn2\n1.0\n-2.448215 2.448215 3.463081\n2.448215 -2.448215 3.463081\n2.448215 2.448215 -3.463081\nK Be Zn\n1 1 2\ndirect\n0.750001 0.250000 0.500001 K\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Zn\n0.250000 0.750001 0.500001 Zn\n",
"nsites": 4,
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"elements": [
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"Be",
"Zn"
],
"chemical_system": "Be-K-Zn",
"density": 3.578547819463868,
"density_atomic": 0.0481768323338257,
"volume": 83.02745959475502,
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"formula_full": "K1 Be1 Zn2",
"formula_reduced": "KBeZn2",
"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-90887",
"created_at": "2022-09-04T14:35:57.336055Z",
"updated_at": "2022-09-04T14:35:57.336088Z",
"structure_string": "Ca2 In4 Ni2\n1.0\n4.320802 0.000000 0.000000\n-2.160401 5.239800 -0.000000\n0.000000 0.000000 7.626813\nCa In Ni\n2 4 2\ndirect\n0.438160 0.876318 0.250000 Ca\n0.561840 0.123682 0.750000 Ca\n0.148313 0.296626 0.448407 In\n0.851687 0.703374 0.551593 In\n0.148313 0.296626 0.051593 In\n0.851687 0.703374 0.948406 In\n0.718332 0.436663 0.250000 Ni\n0.281668 0.563337 0.750000 Ni\n",
"nsites": 8,
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"elements": [
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"In",
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],
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"density": 6.316403327328371,
"density_atomic": 0.04633058810154584,
"volume": 172.67210125772343,
"volume_molar": 12.998196238737295,
"formula_full": "Ca2 In4 Ni2",
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},
{
"id": "jvasp-94278",
"created_at": "2022-09-04T14:35:59.294932Z",
"updated_at": "2022-09-04T14:35:59.294945Z",
"structure_string": "Pb2 Br2 F2\n1.0\n4.200765 -0.000000 -0.000000\n-0.000000 4.200765 0.000000\n-0.000000 0.000000 7.611201\nPb Br F\n2 2 2\ndirect\n0.749999 0.749999 0.806184 Pb\n0.250000 0.250000 0.193816 Pb\n0.749999 0.749999 0.351912 Br\n0.250000 0.250000 0.648088 Br\n0.250000 0.749999 0.000000 F\n0.749999 0.250000 0.000000 F\n",
"nsites": 6,
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"elements": [
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"density": 7.568954030183276,
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"volume": 134.31049967189108,
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"formula_full": "Pb2 Br2 F2",
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"formula_anonymous": "ABC",
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},
{
"id": "jvasp-71562",
"created_at": "2022-09-04T14:35:57.420105Z",
"updated_at": "2022-09-04T14:35:57.420127Z",
"structure_string": "Be1 Cd2 Br1\n1.0\n3.211721 0.000000 -0.000000\n-0.000000 3.211721 0.000000\n0.000000 -0.000000 8.403898\nBe Cd Br\n1 2 1\ndirect\n0.000000 0.000000 0.503816 Be\n0.000000 0.000000 0.027423 Cd\n0.500000 0.500000 0.298675 Cd\n0.500000 0.500000 0.670086 Br\n",
"nsites": 4,
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"volume": 86.68748342911,
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"formula_full": "Be1 Cd2 Br1",
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"spacegroup": 99
},
{
"id": "jvasp-1195",
"created_at": "2022-09-04T14:36:45.316108Z",
"updated_at": "2022-09-04T14:36:45.316134Z",
"structure_string": "Zn2 O2\n1.0\n1.634742 -2.831457 0.000000\n1.634742 2.831457 0.000000\n0.000000 0.000000 5.289073\nZn O\n2 2\ndirect\n0.666667 0.333332 0.498982 Zn\n0.333332 0.666667 0.998981 Zn\n0.666667 0.333332 0.120708 O\n0.333332 0.666667 0.620708 O\n",
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}
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}