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{
"id": "jvasp-103216",
"created_at": "2022-09-04T14:36:46.236728Z",
"updated_at": "2022-09-04T14:36:46.236738Z",
"structure_string": "Si2 Se4\n1.0\n5.586455 0.084130 -3.135383\n-1.099794 5.094231 -3.726318\n-0.632049 -0.084130 6.374921\nSi Se\n2 4\ndirect\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.904959 0.624219 0.280740 Se\n0.343480 0.124219 0.219261 Se\n0.095042 0.375781 0.719261 Se\n0.656521 0.875781 0.780739 Se\n",
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{
"id": "jvasp-18881",
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"updated_at": "2022-09-04T14:36:49.536437Z",
"structure_string": "Bi1 O2\n1.0\n3.377040 0.000000 1.949736\n1.125681 3.183904 1.949736\n0.000000 0.000000 3.899470\nBi O\n1 2\ndirect\n0.000000 0.000000 0.000000 Bi\n0.750000 0.749999 0.750002 O\n0.250000 0.250000 0.250001 O\n",
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"volume": 41.92776888950699,
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"formula_full": "Bi1 O2",
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{
"id": "jvasp-104796",
"created_at": "2022-09-04T14:36:51.097745Z",
"updated_at": "2022-09-04T14:36:51.097762Z",
"structure_string": "Rb4 O2\n1.0\n4.758111 -0.000000 0.000000\n0.000000 4.799938 0.000000\n0.000000 -0.000000 6.759296\nRb O\n4 2\ndirect\n-0.000000 0.499848 0.750229 Rb\n-0.000000 0.500153 0.249772 Rb\n0.500000 0.000153 0.250229 Rb\n0.500000 -0.000153 0.749772 Rb\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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"density": 4.021592415496515,
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"volume": 154.37311310750854,
"volume_molar": 15.49427694488029,
"formula_full": "Rb4 O2",
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"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-78645",
"created_at": "2022-09-04T14:37:02.339439Z",
"updated_at": "2022-09-04T14:37:02.339465Z",
"structure_string": "Dy1 C2\n1.0\n3.261417 0.000000 -1.665415\n-0.850430 3.148587 -1.665415\n0.007283 0.009512 4.040420\nDy C\n1 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.395601 0.395601 0.791203 C\n0.604399 0.604399 0.208800 C\n",
"nsites": 3,
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"elements": [
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"C"
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"density": 7.446445338639718,
"density_atomic": 0.07212610779207837,
"volume": 41.593815219424485,
"volume_molar": 8.349460333226817,
"formula_full": "Dy1 C2",
"formula_reduced": "DyC2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.8700821666666654,
"spacegroup": 139
},
{
"id": "jvasp-3522",
"created_at": "2022-09-04T14:36:46.593416Z",
"updated_at": "2022-09-04T14:36:46.593440Z",
"structure_string": "Zn2 Cl4\n1.0\n4.820215 -0.000000 -2.229667\n-1.031368 4.708582 -2.229667\n0.047583 0.059133 6.428000\nZn Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.249999 0.749999 0.499999 Zn\n0.378558 0.375000 0.249999 Cl\n0.124999 0.621440 0.749999 Cl\n0.624999 0.128558 0.749999 Cl\n0.871440 0.874999 0.249999 Cl\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zn",
"Cl"
],
"chemical_system": "Cl-Zn",
"density": 3.0762596012824592,
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"volume": 147.16338163997176,
"volume_molar": 14.770643315891826,
"formula_full": "Zn2 Cl4",
"formula_reduced": "ZnCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0008866666666666,
"spacegroup": 122
},
{
"id": "jvasp-7747",
"created_at": "2022-09-04T14:36:50.646377Z",
"updated_at": "2022-09-04T14:36:50.646404Z",
"structure_string": "Sr2 N1\n1.0\n3.699342 0.005576 6.216519\n1.714004 3.278315 6.216519\n0.009192 0.005576 7.233959\nSr N\n2 1\ndirect\n0.266767 0.266769 0.266768 Sr\n0.733229 0.733235 0.733232 Sr\n0.000000 0.000000 0.000000 N\n",
"nsites": 3,
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"elements": [
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"N"
],
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"density": 3.5953227489216224,
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"volume": 87.40565465767614,
"volume_molar": 17.54563851894918,
"formula_full": "Sr2 N1",
"formula_reduced": "Sr2N",
"formula_anonymous": "AB2",
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"spacegroup": 166
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{
"id": "jvasp-8130",
"created_at": "2022-09-04T14:37:02.271334Z",
"updated_at": "2022-09-04T14:37:02.271360Z",
"structure_string": "Si2 S4\n1.0\n4.832019 -0.000000 -2.551226\n-1.347005 4.640472 -2.551226\n0.010836 0.014428 5.872053\nSi S\n2 4\ndirect\n0.000000 0.000000 0.000000 Si\n0.250000 0.750000 0.499999 Si\n0.352827 0.375000 0.249999 S\n0.125000 0.647173 0.749999 S\n0.625001 0.102827 0.750000 S\n0.897173 0.875000 0.249998 S\n",
"nsites": 6,
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"elements": [
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"S"
],
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"density": 2.3196929467966076,
"density_atomic": 0.045446321227177414,
"volume": 132.02388747830994,
"volume_molar": 13.251107234613066,
"formula_full": "Si2 S4",
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"spacegroup": 122
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{
"id": "jvasp-12196",
"created_at": "2022-09-04T14:36:41.946954Z",
"updated_at": "2022-09-04T14:36:41.946975Z",
"structure_string": "Cr2 O4\n1.0\n-2.503337 -1.459588 0.001167\n0.008108 2.862897 -0.445767\n-0.807485 1.395814 -9.292736\nCr O\n2 4\ndirect\n0.997438 -0.001490 0.502102 Cr\n0.998120 0.000967 0.002051 Cr\n0.732784 0.469851 0.395234 O\n0.596168 0.196432 0.108796 O\n0.262117 0.527218 0.608967 O\n0.400054 0.805459 0.895308 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cr",
"O"
],
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"density": 4.330979105985844,
"density_atomic": 0.09315481944932018,
"volume": 64.40890589954105,
"volume_molar": 6.464658292077178,
"formula_full": "Cr2 O4",
"formula_reduced": "CrO2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.212008133333333,
"spacegroup": 166
},
{
"id": "jvasp-29631",
"created_at": "2022-09-04T14:36:46.581080Z",
"updated_at": "2022-09-04T14:36:46.581092Z",
"structure_string": "Cd5 I10\n1.0\n4.285450 -0.000000 -0.000000\n-2.142724 3.711308 -0.000000\n-0.000000 0.000000 34.372085\nCd I\n5 10\ndirect\n0.666667 0.333333 0.050043 Cd\n0.333334 0.666667 0.850011 Cd\n0.333334 0.666667 0.449975 Cd\n0.333334 0.666667 0.650037 Cd\n0.333334 0.666667 0.249978 Cd\n0.000000 -0.000000 0.199505 I\n0.666667 0.333333 0.900449 I\n0.333334 0.666667 0.100465 I\n0.666667 0.333333 0.300410 I\n-0.000000 0.000000 -0.000430 I\n0.666667 0.333333 0.500425 I\n0.666667 0.333333 0.700480 I\n0.000000 -0.000000 0.399514 I\n0.000000 -0.000000 0.599581 I\n0.000000 -0.000000 0.799556 I\n",
"nsites": 15,
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"elements": [
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"I"
],
"chemical_system": "Cd-I",
"density": 5.562010209097735,
"density_atomic": 0.027438600202369223,
"volume": 546.675117876633,
"volume_molar": 21.947696732284506,
"formula_full": "Cd5 I10",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.666666666666483e-05,
"spacegroup": 156
},
{
"id": "jvasp-103614",
"created_at": "2022-09-04T14:36:41.693849Z",
"updated_at": "2022-09-04T14:36:41.693866Z",
"structure_string": "Mg2 Hg4\n1.0\n7.517536 0.156950 0.000000\n-6.736819 3.339648 0.000000\n0.000000 0.000000 5.216983\nMg Hg\n2 4\ndirect\n0.602433 0.397568 0.250000 Mg\n0.397568 0.602433 0.750000 Mg\n0.263120 0.736881 0.250000 Hg\n0.939235 0.060765 0.250000 Hg\n0.736881 0.263119 0.750000 Hg\n0.060766 0.939235 0.750000 Hg\n",
"nsites": 6,
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],
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"volume": 136.49332338597225,
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"formula_full": "Mg2 Hg4",
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"formula_anonymous": "AB2",
"energy_above_hull": 0.3004225,
"spacegroup": 63
},
{
"id": "jvasp-4189",
"created_at": "2022-09-04T14:36:49.262678Z",
"updated_at": "2022-09-04T14:36:49.262700Z",
"structure_string": "Fe1 Cl2\n1.0\n3.392415 0.025117 5.189027\n1.564408 3.010273 5.189027\n0.041016 0.025117 6.199419\nFe Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.746591 0.746590 0.746588 Cl\n0.253411 0.253411 0.253410 Cl\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.3842844306585294,
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"volume": 62.19187291821728,
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"formula_full": "Fe1 Cl2",
"formula_reduced": "FeCl2",
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"energy_above_hull": 0.8280812116666666,
"spacegroup": 166
},
{
"id": "jvasp-78477",
"created_at": "2022-09-04T14:37:02.202135Z",
"updated_at": "2022-09-04T14:37:02.202153Z",
"structure_string": "Cr1 Se2\n1.0\n2.821204 1.629057 -0.046753\n2.821204 -1.629057 -0.046753\n-0.101397 0.000000 -6.318617\nCr Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.666806 0.666806 0.752910 Se\n0.333192 0.333192 0.247090 Se\n",
"nsites": 3,
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"elements": [
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"density": 6.000073473775455,
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"volume": 58.09493605067096,
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"formula_full": "Cr1 Se2",
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"spacegroup": 164
}
]
}