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{
"id": "jvasp-54605",
"created_at": "2022-09-04T14:38:30.275625Z",
"updated_at": "2022-09-04T14:38:30.275642Z",
"structure_string": "Ba4 Zn2 Ag4 Se4 O4\n1.0\n0.000000 6.108202 0.019273\n6.108661 0.000000 0.000000\n0.000000 -3.022982 -10.060621\nBa Zn Ag Se O\n4 2 4 4 4\ndirect\n0.911723 0.500002 0.823446 Ba\n0.411723 -0.000002 0.823445 Ba\n0.588277 0.000002 0.176555 Ba\n0.088278 0.499998 0.176555 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.497019 0.250008 0.500006 Ag\n0.002982 0.750007 0.499994 Ag\n0.502981 0.749992 0.499994 Ag\n0.997019 0.249992 0.500006 Ag\n0.662530 0.499996 0.325046 Se\n0.162530 0.000004 0.325046 Se\n0.837470 -0.000004 0.674954 Se\n0.337470 0.500004 0.674954 Se\n0.717055 0.283032 0.000001 O\n0.217056 0.216968 0.000001 O\n0.782944 0.783032 -0.000000 O\n0.282944 0.716968 -0.000001 O\n",
"nsites": 18,
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"density": 6.6036123999956535,
"density_atomic": 0.047995469427859434,
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"volume_molar": 12.547310885357003,
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{
"id": "jvasp-66066",
"created_at": "2022-09-04T14:36:00.610271Z",
"updated_at": "2022-09-04T14:36:00.610302Z",
"structure_string": "Ba4 Zn1 W1\n1.0\n-0.000000 4.803156 4.803156\n4.803156 0.000000 4.803156\n4.803156 4.803156 0.000000\nBa Zn W\n4 1 1\ndirect\n0.127109 0.624297 0.624297 Ba\n0.624297 0.624297 0.624297 Ba\n0.624297 0.127109 0.624297 Ba\n0.624297 0.624297 0.127109 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 W\n",
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],
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"volume": 221.6205723605465,
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"formula_full": "Ba4 Zn1 W1",
"formula_reduced": "Ba4ZnW",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64544",
"created_at": "2022-09-04T14:35:56.793681Z",
"updated_at": "2022-09-04T14:35:56.793708Z",
"structure_string": "Ba4 Zn1 Te1\n1.0\n-0.000000 5.043025 5.043025\n5.043025 0.000000 5.043025\n5.043025 5.043025 0.000000\nBa Zn Te\n4 1 1\ndirect\n0.128550 0.623817 0.623817 Ba\n0.623817 0.623817 0.623817 Ba\n0.623817 0.128550 0.623817 Ba\n0.623817 0.623817 0.128550 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Te\n",
"nsites": 6,
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"elements": [
"Ba",
"Zn",
"Te"
],
"chemical_system": "Ba-Te-Zn",
"density": 4.805461974386776,
"density_atomic": 0.023390951658053452,
"volume": 256.5094438102613,
"volume_molar": 25.74559961491174,
"formula_full": "Ba4 Zn1 Te1",
"formula_reduced": "Ba4ZnTe",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-66174",
"created_at": "2022-09-04T14:36:04.500881Z",
"updated_at": "2022-09-04T14:36:04.500905Z",
"structure_string": "Ba4 Zn1 Tc1\n1.0\n-0.000000 4.798614 4.798614\n4.798614 -0.000000 4.798614\n4.798614 4.798614 -0.000000\nBa Zn Tc\n4 1 1\ndirect\n0.127024 0.624324 0.624324 Ba\n0.624324 0.624324 0.624324 Ba\n0.624324 0.127024 0.624324 Ba\n0.624324 0.624324 0.127024 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Tc\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Tc"
],
"chemical_system": "Ba-Tc-Zn",
"density": 5.355361221029452,
"density_atomic": 0.027150248223205,
"volume": 220.99245467935978,
"volume_molar": 22.18079448295042,
"formula_full": "Ba4 Zn1 Tc1",
"formula_reduced": "Ba4ZnTc",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.7255042966666664,
"spacegroup": 216
},
{
"id": "jvasp-64178",
"created_at": "2022-09-04T14:36:19.439930Z",
"updated_at": "2022-09-04T14:36:19.439959Z",
"structure_string": "Ba4 Zn1 Sn1\n1.0\n-0.000000 5.022587 5.022587\n5.022587 0.000000 5.022587\n5.022587 5.022587 -0.000000\nBa Zn Sn\n4 1 1\ndirect\n0.128076 0.623975 0.623975 Ba\n0.623975 0.623975 0.623975 Ba\n0.623975 0.128076 0.623975 Ba\n0.623975 0.623975 0.128076 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Sn\n",
"nsites": 6,
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"elements": [
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"Zn",
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],
"chemical_system": "Ba-Sn-Zn",
"density": 4.806108720952273,
"density_atomic": 0.02367766381829978,
"volume": 253.40337822360559,
"volume_molar": 25.433846878701196,
"formula_full": "Ba4 Zn1 Sn1",
"formula_reduced": "Ba4ZnSn",
"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-64042",
"created_at": "2022-09-04T14:36:13.120190Z",
"updated_at": "2022-09-04T14:36:13.120215Z",
"structure_string": "Ba4 Zn1 Si1\n1.0\n-0.000000 4.947853 4.947853\n4.947853 -0.000000 4.947853\n4.947853 4.947853 -0.000000\nBa Zn Si\n4 1 1\ndirect\n0.128284 0.623905 0.623905 Ba\n0.623905 0.623905 0.623905 Ba\n0.623905 0.128284 0.623905 Ba\n0.623905 0.623905 0.128284 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Si\n",
"nsites": 6,
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"elements": [
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"Si"
],
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"density": 4.406018273356042,
"density_atomic": 0.024766856609100035,
"volume": 242.25924568059366,
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"formula_full": "Ba4 Zn1 Si1",
"formula_reduced": "Ba4ZnSi",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64153",
"created_at": "2022-09-04T14:36:05.797173Z",
"updated_at": "2022-09-04T14:36:05.797192Z",
"structure_string": "Ba4 Zn1 Se1\n1.0\n0.000000 4.974452 4.974452\n4.974452 -0.000000 4.974452\n4.974452 4.974452 -0.000000\nBa Zn Se\n4 1 1\ndirect\n0.128699 0.623767 0.623767 Ba\n0.623767 0.623767 0.623767 Ba\n0.623767 0.128699 0.623767 Ba\n0.623767 0.623767 0.128699 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Se"
],
"chemical_system": "Ba-Se-Zn",
"density": 4.678866599182721,
"density_atomic": 0.024371683017264358,
"volume": 246.18734765874532,
"volume_molar": 24.70958101553368,
"formula_full": "Ba4 Zn1 Se1",
"formula_reduced": "Ba4ZnSe",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0334446516666666,
"spacegroup": 216
},
{
"id": "jvasp-64547",
"created_at": "2022-09-04T14:35:57.969280Z",
"updated_at": "2022-09-04T14:35:57.969304Z",
"structure_string": "Ba4 Zn1 Sb1\n1.0\n0.000000 5.006421 5.006421\n5.006421 -0.000000 5.006421\n5.006421 5.006421 0.000000\nBa Zn Sb\n4 1 1\ndirect\n0.129257 0.623581 0.623581 Ba\n0.623581 0.623581 0.623581 Ba\n0.623581 0.129257 0.623581 Ba\n0.623581 0.623581 0.129257 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Sb\n",
"nsites": 6,
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"elements": [
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"Zn",
"Sb"
],
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"density": 4.872997490956915,
"density_atomic": 0.023907774573118247,
"volume": 250.96438740669583,
"volume_molar": 25.189047778504897,
"formula_full": "Ba4 Zn1 Sb1",
"formula_reduced": "Ba4ZnSb",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-66364",
"created_at": "2022-09-04T14:36:20.169430Z",
"updated_at": "2022-09-04T14:36:20.169440Z",
"structure_string": "Ba4 Zn1 Rh1\n1.0\n0.000000 4.830393 4.830393\n4.830393 0.000000 4.830393\n4.830393 4.830393 0.000000\nBa Zn Rh\n4 1 1\ndirect\n0.127107 0.624297 0.624297 Ba\n0.624297 0.624297 0.624297 Ba\n0.624297 0.127107 0.624297 Ba\n0.624297 0.624297 0.127107 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 6,
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"elements": [
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"Zn",
"Rh"
],
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"density": 5.286494074595096,
"density_atomic": 0.026617904083374857,
"volume": 225.41218802225342,
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"formula_full": "Ba4 Zn1 Rh1",
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"spacegroup": 216
},
{
"id": "jvasp-66527",
"created_at": "2022-09-04T14:35:45.434011Z",
"updated_at": "2022-09-04T14:35:45.434036Z",
"structure_string": "Ba4 Zn1 Re1\n1.0\n-0.000000 4.759682 4.759682\n4.759682 0.000000 4.759682\n4.759682 4.759682 0.000000\nBa Zn Re\n4 1 1\ndirect\n0.127473 0.624175 0.624175 Ba\n0.624175 0.624175 0.624175 Ba\n0.624175 0.127473 0.624175 Ba\n0.624175 0.624175 0.127473 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Re\n",
"nsites": 6,
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"formula_full": "Ba4 Zn1 Re1",
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{
"id": "jvasp-66642",
"created_at": "2022-09-04T14:35:45.886612Z",
"updated_at": "2022-09-04T14:35:45.886644Z",
"structure_string": "Ba4 Zn1 Pt1\n1.0\n0.000000 4.832662 4.832662\n4.832662 -0.000000 4.832662\n4.832662 4.832662 0.000000\nBa Zn Pt\n4 1 1\ndirect\n0.127712 0.624096 0.624096 Ba\n0.624096 0.624096 0.624096 Ba\n0.624096 0.127712 0.624096 Ba\n0.624096 0.624096 0.127712 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Pt\n",
"nsites": 6,
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"formula_full": "Ba4 Zn1 Pt1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64014",
"created_at": "2022-09-04T14:35:51.344648Z",
"updated_at": "2022-09-04T14:35:51.344657Z",
"structure_string": "Ba4 Zn1 Pd1\n1.0\n0.000000 4.910052 4.910052\n4.910052 0.000000 4.910052\n4.910052 4.910052 -0.000000\nBa Zn Pd\n4 1 1\ndirect\n0.126454 0.624515 0.624515 Ba\n0.624515 0.624515 0.624515 Ba\n0.624515 0.126454 0.624515 Ba\n0.624515 0.624515 0.126454 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Pd\n",
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"volume": 236.7490638068602,
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"formula_full": "Ba4 Zn1 Pd1",
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}