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{
"id": "jvasp-14669",
"created_at": "2022-09-04T14:35:53.699118Z",
"updated_at": "2022-09-04T14:35:53.699145Z",
"structure_string": "Yb3 Si5\n1.0\n3.449933 -5.975460 -0.000000\n3.449933 5.975460 -0.000000\n0.000000 -0.000000 4.235485\nYb Si\n3 5\ndirect\n-0.000000 0.337171 0.000000 Yb\n0.337171 -0.000000 0.000000 Yb\n0.662829 0.662829 0.000000 Yb\n0.666667 0.333333 0.499999 Si\n0.333333 0.666667 0.499999 Si\n-0.000000 0.687563 0.499999 Si\n0.312437 0.312437 0.499999 Si\n0.687563 -0.000000 0.499999 Si\n",
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"formula_full": "Yb3 Si5",
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"spacegroup": 189
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{
"id": "jvasp-19805",
"created_at": "2022-09-04T14:38:14.345948Z",
"updated_at": "2022-09-04T14:38:14.345967Z",
"structure_string": "Yb1 Si2\n1.0\n2.045923 -3.543643 0.000000\n2.045923 3.543643 -0.000000\n-0.000000 0.000000 4.149993\nYb Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.333332 0.666666 0.500000 Si\n0.666666 0.333332 0.500000 Si\n",
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"volume": 60.17507045486866,
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"formula_full": "Yb1 Si2",
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"spacegroup": 191
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{
"id": "jvasp-99549",
"created_at": "2022-09-04T14:36:34.951309Z",
"updated_at": "2022-09-04T14:36:34.951329Z",
"structure_string": "Yb1 Zn2 Si2\n1.0\n3.939256 -0.010110 -4.346031\n-0.593615 3.894286 -4.346031\n0.008708 0.010110 5.865633\nYb Zn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750001 0.250000 0.500001 Zn\n0.250001 0.750001 0.500002 Zn\n0.384357 0.384356 0.000001 Si\n0.615646 0.615645 0.000002 Si\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Si-Yb-Zn",
"density": 6.6210628588202605,
"density_atomic": 0.05537466777732192,
"volume": 90.29399544402675,
"volume_molar": 10.875263006934556,
"formula_full": "Yb1 Zn2 Si2",
"formula_reduced": "Yb(ZnSi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.4280137399999999,
"spacegroup": 139
},
{
"id": "jvasp-110521",
"created_at": "2022-09-04T14:38:37.459324Z",
"updated_at": "2022-09-04T14:38:37.459340Z",
"structure_string": "Y1 Zn1 Si1\n1.0\n4.117229 -0.000000 0.000000\n-2.058614 3.565624 -0.000000\n0.000000 0.000000 4.049378\nY Zn Si\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.333333 0.666666 0.500000 Zn\n0.666667 0.333333 0.500000 Si\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Y",
"Zn",
"Si"
],
"chemical_system": "Si-Y-Zn",
"density": 5.0950198268971105,
"density_atomic": 0.05046524293923,
"volume": 59.446855405265474,
"volume_molar": 11.933244366329184,
"formula_full": "Y1 Zn1 Si1",
"formula_reduced": "YZnSi",
"formula_anonymous": "ABC",
"energy_above_hull": 1.1031848166666665,
"spacegroup": 187
},
{
"id": "jvasp-78988",
"created_at": "2022-09-04T14:37:11.844838Z",
"updated_at": "2022-09-04T14:37:11.844855Z",
"structure_string": "Zn1 Si3\n1.0\n3.994014 0.000000 -0.000000\n-0.000000 3.994014 -0.000000\n0.000000 0.000000 3.994014\nZn Si\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.499999 0.499999 Si\n0.499999 0.000000 0.499999 Si\n0.499999 0.499999 0.000000 Si\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Si-Zn",
"density": 3.9006955047036493,
"density_atomic": 0.06278143566644938,
"volume": 63.71310177186047,
"volume_molar": 9.592231678158731,
"formula_full": "Zn1 Si3",
"formula_reduced": "ZnSi3",
"formula_anonymous": "AB3",
"energy_above_hull": 2.2131957333333334,
"spacegroup": 221
},
{
"id": "jvasp-110484",
"created_at": "2022-09-04T14:38:40.043776Z",
"updated_at": "2022-09-04T14:38:40.043803Z",
"structure_string": "Zn3 Si1\n1.0\n3.618156 0.000228 -3.259684\n-0.716518 3.546499 -3.259684\n-0.000186 -0.000228 4.869969\nZn Si\n3 1\ndirect\n0.750000 0.250000 0.500001 Zn\n0.249999 0.750000 0.500001 Zn\n0.500000 0.500000 0.000001 Zn\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
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"elements": [
"Zn",
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],
"chemical_system": "Si-Zn",
"density": 5.961026475653514,
"density_atomic": 0.06401451639632709,
"volume": 62.48582704640263,
"volume_molar": 9.407461149461293,
"formula_full": "Zn3 Si1",
"formula_reduced": "Zn3Si",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-112563",
"created_at": "2022-09-04T14:38:41.460994Z",
"updated_at": "2022-09-04T14:38:41.461025Z",
"structure_string": "Zr5 Zn4 Si4\n1.0\n7.877349 -0.002620 -0.464261\n-7.002009 3.608946 -0.464261\n0.000636 0.002620 7.891018\nZr Zn Si\n5 4 4\ndirect\n0.371460 0.299130 0.670590 Zr\n0.628541 0.700871 0.329411 Zr\n0.700871 0.371460 0.072330 Zr\n0.299131 0.628541 0.927671 Zr\n0.000000 0.000000 0.000000 Zr\n0.105068 0.412445 0.517514 Zn\n0.894934 0.587556 0.482487 Zn\n0.587556 0.105068 0.692623 Zn\n0.412446 0.894934 0.307378 Zn\n0.243516 0.060484 0.303998 Si\n0.756486 0.939517 0.696003 Si\n0.939517 0.243516 0.183032 Si\n0.060485 0.756485 0.816969 Si\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Zn",
"Si"
],
"chemical_system": "Si-Zn-Zr",
"density": 6.147919569697228,
"density_atomic": 0.057981983037509885,
"volume": 224.20757826771808,
"volume_molar": 10.386227659899347,
"formula_full": "Zr5 Zn4 Si4",
"formula_reduced": "Zr5(ZnSi)4",
"formula_anonymous": "A4B4C5",
"energy_above_hull": 2.5816760384615383,
"spacegroup": 87
},
{
"id": "jvasp-19883",
"created_at": "2022-09-04T14:36:50.856619Z",
"updated_at": "2022-09-04T14:36:50.856650Z",
"structure_string": "Zr4 Si4\n1.0\n3.814479 -0.000000 0.000000\n0.000000 5.345978 0.000000\n0.000000 0.000000 7.056401\nZr Si\n4 4\ndirect\n0.250000 0.125243 0.175784 Zr\n0.750000 0.874758 0.824216 Zr\n0.750000 0.625243 0.324216 Zr\n0.250000 0.374757 0.675784 Zr\n0.250000 0.639598 0.043652 Si\n0.750000 0.360403 0.956348 Si\n0.750000 0.139598 0.456348 Si\n0.250000 0.860403 0.543652 Si\n",
"nsites": 8,
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"elements": [
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"density": 5.507296596619523,
"density_atomic": 0.05559610143932053,
"volume": 143.89498171434684,
"volume_molar": 10.831947931767784,
"formula_full": "Zr4 Si4",
"formula_reduced": "ZrSi",
"formula_anonymous": "AB",
"energy_above_hull": 2.0421865500000003,
"spacegroup": 62
},
{
"id": "jvasp-79611",
"created_at": "2022-09-04T14:37:13.808226Z",
"updated_at": "2022-09-04T14:37:13.808260Z",
"structure_string": "Zr2 Si2\n1.0\n-2.609273 2.609273 -2.807608\n2.609273 -2.609273 -2.807608\n-2.609273 -2.609273 2.807608\nZr Si\n2 2\ndirect\n0.750000 0.250000 0.499999 Zr\n0.000000 0.000000 0.000000 Zr\n0.250000 0.750000 0.499999 Si\n0.500000 0.500000 0.000000 Si\n",
"nsites": 4,
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"elements": [
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"density": 5.182253047172059,
"density_atomic": 0.05231479021334255,
"volume": 76.46021294719492,
"volume_molar": 11.511354122689555,
"formula_full": "Zr2 Si2",
"formula_reduced": "ZrSi",
"formula_anonymous": "AB",
"energy_above_hull": 2.4708715500000005,
"spacegroup": 141
},
{
"id": "jvasp-107720",
"created_at": "2022-09-04T14:37:03.746780Z",
"updated_at": "2022-09-04T14:37:03.746799Z",
"structure_string": "Zr6 Si4\n1.0\n7.114212 0.000000 0.000000\n0.000000 7.114212 0.000000\n-0.000000 0.000000 3.711598\nZr Si\n6 4\ndirect\n0.674546 0.174546 0.500000 Zr\n0.325453 0.825453 0.500000 Zr\n0.174546 0.325453 0.500000 Zr\n0.825453 0.674546 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 -0.000000 Zr\n0.122578 0.622577 -0.000000 Si\n0.877422 0.377422 -0.000000 Si\n0.622577 0.877422 -0.000000 Si\n0.377422 0.122578 -0.000000 Si\n",
"nsites": 10,
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"elements": [
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"density": 5.8313865029571375,
"density_atomic": 0.05323355408316665,
"volume": 187.851443929087,
"volume_molar": 11.312678373102093,
"formula_full": "Zr6 Si4",
"formula_reduced": "Zr3Si2",
"formula_anonymous": "A2B3",
"energy_above_hull": 3.9190841400000007,
"spacegroup": 127
},
{
"id": "jvasp-123439",
"created_at": "2022-09-04T14:38:51.006683Z",
"updated_at": "2022-09-04T14:38:51.006709Z",
"structure_string": "Zr1 Si1\n1.0\n1.592569 -2.758407 -0.000000\n1.592569 2.758407 -0.000000\n0.000000 0.000000 4.313621\nZr Si\n1 1\ndirect\n0.333334 0.666667 0.750000 Zr\n0.666667 0.333334 0.250000 Si\n",
"nsites": 2,
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"elements": [
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"density_atomic": 0.05277173965209997,
"volume": 37.89907274585012,
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"formula_full": "Zr1 Si1",
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"formula_anonymous": "AB",
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"spacegroup": 187
},
{
"id": "jvasp-93927",
"created_at": "2022-09-04T14:36:15.674022Z",
"updated_at": "2022-09-04T14:36:15.674054Z",
"structure_string": "Zr4 Si2\n1.0\n4.627758 0.000000 2.671159\n2.313879 4.687193 1.335579\n-0.029272 -0.000000 5.395065\nZr Si\n4 2\ndirect\n0.157407 0.500000 0.185187 Zr\n0.342594 0.814812 0.500000 Zr\n0.657407 0.185187 0.500000 Zr\n0.842594 0.500000 0.814813 Zr\n0.250000 0.000000 0.000000 Si\n0.750000 0.000000 0.000000 Si\n",
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"volume": 117.39189883084629,
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"formula_full": "Zr4 Si2",
"formula_reduced": "Zr2Si",
"formula_anonymous": "AB2",
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"spacegroup": 140
}
]
}