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{
"id": "jvasp-56862",
"created_at": "2022-09-04T14:37:28.407867Z",
"updated_at": "2022-09-04T14:37:28.407884Z",
"structure_string": "K1 Cu2 Se2\n1.0\n3.824337 0.009350 -1.075584\n-0.311887 3.811620 -1.075580\n0.006768 0.007370 7.362317\nK Cu Se\n1 2 2\ndirect\n0.500000 0.500000 0.000000 K\n0.749982 0.250022 0.500002 Cu\n0.250019 0.749978 0.499999 Cu\n0.140770 0.140770 0.281603 Se\n0.859231 0.859230 0.718397 Se\n",
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{
"id": "jvasp-34927",
"created_at": "2022-09-04T14:37:28.457669Z",
"updated_at": "2022-09-04T14:37:28.457691Z",
"structure_string": "Ba10 Bi6\n1.0\n5.130184 -8.885740 -0.000000\n5.130184 8.885740 0.000000\n0.000000 -0.000000 7.850397\nBa Bi\n10 6\ndirect\n0.333333 0.666667 0.000000 Ba\n0.666667 0.333333 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.500000 Ba\n-0.000000 0.254870 0.750000 Ba\n0.254870 0.254870 0.250000 Ba\n0.745130 -0.000000 0.250000 Ba\n0.254870 -0.000000 0.750000 Ba\n0.745129 0.745129 0.750000 Ba\n-0.000000 0.745130 0.250000 Ba\n-0.000000 0.609658 0.750000 Bi\n0.609657 0.609657 0.250000 Bi\n0.390342 -0.000000 0.250000 Bi\n0.609658 -0.000000 0.750000 Bi\n0.390342 0.390342 0.750000 Bi\n-0.000000 0.390342 0.250000 Bi\n",
"nsites": 16,
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"volume": 715.7282493377659,
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"formula_full": "Ba10 Bi6",
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{
"id": "jvasp-114658",
"created_at": "2022-09-04T14:38:41.614301Z",
"updated_at": "2022-09-04T14:38:41.614332Z",
"structure_string": "Ga1 Ag1 Se1\n1.0\n4.828742 0.000000 -0.000000\n-2.414371 4.181813 0.000000\n0.000000 -0.000000 3.843169\nGa Ag Se\n1 1 1\ndirect\n0.333333 0.666665 0.000000 Ga\n0.000000 0.000000 0.000000 Ag\n0.666667 0.333333 0.000000 Se\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.03865744637410581,
"volume": 77.60471219354808,
"volume_molar": 15.578216682294496,
"formula_full": "Ga1 Ag1 Se1",
"formula_reduced": "GaAgSe",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-85533",
"created_at": "2022-09-04T14:35:41.379957Z",
"updated_at": "2022-09-04T14:35:41.379980Z",
"structure_string": "Ba6 Pb10\n1.0\n7.273578 0.013468 0.000000\n-1.483169 7.120768 -0.000000\n-0.000000 0.000000 11.458990\nBa Pb\n6 10\ndirect\n0.865035 0.865035 0.750000 Ba\n0.706882 0.293118 0.500000 Ba\n0.293118 0.706882 0.500000 Ba\n0.293118 0.706882 0.000000 Ba\n0.134966 0.134966 0.250000 Ba\n0.706882 0.293118 0.000000 Ba\n0.416335 0.013059 0.750000 Pb\n0.986941 0.583666 0.250000 Pb\n0.196630 0.196630 0.553978 Pb\n0.196630 0.196630 0.946022 Pb\n0.536790 0.536790 0.250000 Pb\n0.803371 0.803371 0.446022 Pb\n0.463210 0.463211 0.750000 Pb\n0.583665 0.986942 0.250000 Pb\n0.013059 0.416335 0.750000 Pb\n0.803371 0.803371 0.053978 Pb\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ba-Pb",
"density": 8.09940686613057,
"density_atomic": 0.026948291855876355,
"volume": 593.7296540192782,
"volume_molar": 22.347022186813703,
"formula_full": "Ba6 Pb10",
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"formula_anonymous": "A3B5",
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"spacegroup": 63
},
{
"id": "jvasp-120061",
"created_at": "2022-09-04T14:38:37.866852Z",
"updated_at": "2022-09-04T14:38:37.866877Z",
"structure_string": "Ca1 Br2\n1.0\n5.394567 -0.000000 -0.000000\n-2.697283 4.671832 0.000000\n0.000000 0.000000 4.881106\nCa Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666666 0.000000 Br\n0.666667 0.333333 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"density": 2.698170733015827,
"density_atomic": 0.024387046548055766,
"volume": 123.01612637218557,
"volume_molar": 24.69401429210832,
"formula_full": "Ca1 Br2",
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"spacegroup": 191
},
{
"id": "jvasp-56546",
"created_at": "2022-09-04T14:37:40.216001Z",
"updated_at": "2022-09-04T14:37:40.216014Z",
"structure_string": "Cd4 Bi4 Se8 Br4\n1.0\n4.173554 0.000000 0.000000\n0.000000 10.023037 0.000000\n0.000000 0.000000 13.294841\nCd Bi Se Br\n4 4 8 4\ndirect\n0.749999 0.506003 0.736708 Cd\n0.749999 0.006003 0.763292 Cd\n0.250000 0.493997 0.263292 Cd\n0.250000 0.993997 0.236708 Cd\n0.749999 0.306101 0.025963 Bi\n0.250000 0.193900 0.525963 Bi\n0.749999 0.806101 0.474037 Bi\n0.250000 0.693900 0.974036 Bi\n0.749999 0.556561 0.113354 Se\n0.250000 0.943439 0.613354 Se\n0.250000 0.443439 0.886646 Se\n0.749999 0.748978 0.830652 Se\n0.250000 0.251022 0.169348 Se\n0.749999 0.248978 0.669348 Se\n0.250000 0.751023 0.330652 Se\n0.749999 0.056561 0.386646 Se\n0.749999 0.925169 0.103042 Br\n0.250000 0.574832 0.603042 Br\n0.749999 0.425169 0.396958 Br\n0.250000 0.074832 0.896958 Br\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Bi",
"Se",
"Br"
],
"chemical_system": "Bi-Br-Cd-Se",
"density": 6.678819295657802,
"density_atomic": 0.035961804631055215,
"volume": 556.145616305606,
"volume_molar": 16.745935922246552,
"formula_full": "Cd4 Bi4 Se8 Br4",
"formula_reduced": "CdBiSe2Br",
"formula_anonymous": "ABCD2",
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"spacegroup": 62
},
{
"id": "jvasp-17782",
"created_at": "2022-09-04T14:38:08.644784Z",
"updated_at": "2022-09-04T14:38:08.644807Z",
"structure_string": "Tb1 In5 Rh1\n1.0\n4.659527 0.000000 -0.000000\n0.000000 4.659527 -0.000000\n0.000000 -0.000000 7.520581\nTb In Rh\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.699377 In\n0.000000 0.500000 0.300622 In\n0.500000 0.000000 0.300622 In\n0.000000 0.500000 0.699377 In\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 7,
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"elements": [
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"density_atomic": 0.042870937582815065,
"volume": 163.2807770177149,
"volume_molar": 14.047140322897889,
"formula_full": "Tb1 In5 Rh1",
"formula_reduced": "TbIn5Rh",
"formula_anonymous": "ABC5",
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"spacegroup": 123
},
{
"id": "jvasp-18884",
"created_at": "2022-09-04T14:36:58.557303Z",
"updated_at": "2022-09-04T14:36:58.557322Z",
"structure_string": "Ag4 Se2\n1.0\n4.461067 -0.171468 0.000000\n-1.648684 4.148778 -0.000000\n-2.812383 -3.977310 6.897998\nAg Se\n4 2\ndirect\n0.212421 0.527793 0.370106 Ag\n0.527794 0.212420 0.870106 Ag\n0.472208 0.787581 0.129894 Ag\n0.787582 0.472207 0.629894 Ag\n0.000000 0.000000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.784964714986118,
"density_atomic": 0.04772588332414087,
"volume": 125.71794552758041,
"volume_molar": 12.618186067085029,
"formula_full": "Ag4 Se2",
"formula_reduced": "Ag2Se",
"formula_anonymous": "AB2",
"energy_above_hull": 0.2455092955555556,
"spacegroup": 64
},
{
"id": "jvasp-111229",
"created_at": "2022-09-04T14:38:48.945396Z",
"updated_at": "2022-09-04T14:38:48.945435Z",
"structure_string": "Rb2 Ta1 Ag1 I6\n1.0\n7.134512 -0.000000 4.119112\n2.378171 6.726482 4.119112\n-0.000000 -0.000000 8.238224\nRb Ta Ag I\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.749999 Rb\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ag\n0.256144 0.256144 0.743855 I\n0.256144 0.743855 0.743855 I\n0.743855 0.743855 0.256144 I\n0.256144 0.743855 0.256144 I\n0.743855 0.256144 0.743855 I\n0.743855 0.256144 0.256144 I\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.129114491897211,
"density_atomic": 0.025293803858350936,
"volume": 395.3537418097131,
"volume_molar": 23.808758831707895,
"formula_full": "Rb2 Ta1 Ag1 I6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-71039",
"created_at": "2022-09-04T14:36:08.029612Z",
"updated_at": "2022-09-04T14:36:08.029631Z",
"structure_string": "Li1 Mg2 Be1\n1.0\n3.118974 0.000000 -0.000000\n0.000000 3.118974 0.000000\n0.000000 0.000000 6.869334\nLi Mg Be\n1 2 1\ndirect\n0.499999 0.499999 0.702922 Li\n0.000000 0.000000 0.969057 Mg\n0.499999 0.499999 0.299305 Mg\n0.000000 0.000000 0.528715 Be\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Li1 Mg2 Be1",
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},
{
"id": "jvasp-79266",
"created_at": "2022-09-04T14:37:13.346485Z",
"updated_at": "2022-09-04T14:37:13.346509Z",
"structure_string": "Tm1 In1 Au2\n1.0\n4.243054 0.000000 2.449728\n1.414351 4.000390 2.449728\n0.000000 0.000000 4.899458\nTm In Au\n1 1 2\ndirect\n0.499999 0.500000 0.500001 Tm\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Au\n0.749999 0.750000 0.750001 Au\n",
"nsites": 4,
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},
{
"id": "jvasp-116163",
"created_at": "2022-09-04T14:38:40.774507Z",
"updated_at": "2022-09-04T14:38:40.774535Z",
"structure_string": "Hg2 Cl2\n1.0\n4.655609 -0.000000 0.000000\n0.000000 4.655609 0.000000\n0.000000 -0.000000 5.338268\nHg Cl\n2 2\ndirect\n0.000000 0.000000 0.250103 Hg\n0.500001 0.500001 0.749898 Hg\n0.000000 0.000000 0.750103 Cl\n0.500001 0.500001 0.249897 Cl\n",
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}