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{
"id": "jvasp-112400",
"created_at": "2022-09-04T14:38:39.663345Z",
"updated_at": "2022-09-04T14:38:39.663362Z",
"structure_string": "Fe4 H8 O8\n1.0\n3.128321 0.000204 -0.526812\n1.543744 5.385102 -0.381308\n0.006766 0.124008 9.600389\nFe H O\n4 8 8\ndirect\n0.435188 0.491504 0.505152 Fe\n0.171296 0.258497 0.744851 Fe\n0.935333 -0.008673 0.005144 Fe\n0.671151 0.758674 0.244858 Fe\n0.238480 0.406896 0.027084 H\n0.479400 0.676589 0.778991 H\n0.979081 0.176871 0.278854 H\n0.738291 0.907065 0.527098 H\n0.868173 0.842928 0.722901 H\n0.127065 0.073407 0.471009 H\n0.367979 0.343105 0.222915 H\n0.627374 0.573131 0.971143 H\n0.533368 0.517830 0.728239 O\n0.317132 0.498574 0.276606 O\n0.073114 0.232167 0.521762 O\n0.817256 -0.001595 0.776588 O\n0.573255 0.732014 0.021771 O\n0.033224 0.017989 0.228228 O\n0.789226 0.751592 0.473413 O\n0.289351 0.251428 0.973395 O\n",
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"spacegroup": 12
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{
"id": "jvasp-118316",
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"updated_at": "2022-09-04T14:38:32.603625Z",
"structure_string": "Sr2 O2 F1\n1.0\n-1.931975 1.931975 6.307460\n1.931975 -1.931975 6.307460\n1.931975 1.931975 -6.307460\nSr O F\n2 2 1\ndirect\n0.859407 0.859407 0.000000 Sr\n0.140592 0.140592 0.000000 Sr\n0.250000 0.750001 0.500001 O\n0.750001 0.250000 0.500001 O\n0.500000 0.500000 0.000000 F\n",
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"volume_molar": 11.342228674409814,
"formula_full": "Sr2 O2 F1",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-103535",
"created_at": "2022-09-04T14:38:40.142404Z",
"updated_at": "2022-09-04T14:38:40.142435Z",
"structure_string": "Ba2 Co1 N2\n1.0\n3.924702 0.000000 -1.196724\n-0.365095 3.907473 -1.197343\n-0.001637 -0.000663 7.028601\nBa Co N\n2 1 2\ndirect\n0.857993 0.857992 0.215986 Ba\n0.142007 0.142007 0.784015 Ba\n0.500000 0.500000 0.500000 Co\n0.365384 0.365383 0.230767 N\n0.634617 0.634617 0.769234 N\n",
"nsites": 5,
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"elements": [
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"Co",
"N"
],
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"density": 5.571231906597837,
"density_atomic": 0.04639199053271713,
"volume": 107.77722496028358,
"volume_molar": 12.98099238866026,
"formula_full": "Ba2 Co1 N2",
"formula_reduced": "Ba2CoN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.678727868,
"spacegroup": 139
},
{
"id": "jvasp-16735",
"created_at": "2022-09-04T14:38:32.354275Z",
"updated_at": "2022-09-04T14:38:32.354294Z",
"structure_string": "Lu1 Si2 Os2\n1.0\n3.893519 0.000000 -1.539037\n-0.608353 3.845699 -1.539037\n-0.039496 -0.046236 5.594591\nLu Si Os\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.626821 0.626821 0.253641 Si\n0.373179 0.373179 0.746358 Si\n0.250000 0.750000 0.499999 Os\n0.750000 0.249999 0.499999 Os\n",
"nsites": 5,
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"elements": [
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"Si",
"Os"
],
"chemical_system": "Lu-Os-Si",
"density": 12.204261536152082,
"density_atomic": 0.060085040229006834,
"volume": 83.21538907094191,
"volume_molar": 10.022695727667555,
"formula_full": "Lu1 Si2 Os2",
"formula_reduced": "Lu(SiOs)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.029646589999999,
"spacegroup": 139
},
{
"id": "jvasp-110394",
"created_at": "2022-09-04T14:38:38.524600Z",
"updated_at": "2022-09-04T14:38:38.524624Z",
"structure_string": "Zn2 O4 F4\n1.0\n3.064768 -0.127114 -0.863367\n-1.196180 6.433440 -4.362855\n-0.549210 -3.052721 9.479222\nZn O F\n2 4 4\ndirect\n0.500016 0.250002 0.250001 Zn\n0.499985 0.749999 0.749999 Zn\n0.458901 0.843724 0.272507 O\n0.541124 0.656278 0.227495 O\n0.541100 0.156277 0.727494 O\n0.458877 0.343724 0.772506 O\n0.161094 0.296949 0.419941 F\n0.838909 0.203052 0.080058 F\n0.838907 0.703052 0.580059 F\n0.161092 0.796950 0.919942 F\n",
"nsites": 10,
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"elements": [
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"chemical_system": "F-O-Zn",
"density": 3.2554486128701123,
"density_atomic": 0.07239328968067349,
"volume": 138.13434980106527,
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"formula_full": "Zn2 O4 F4",
"formula_reduced": "Zn(OF)2",
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"spacegroup": 12
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{
"id": "jvasp-110605",
"created_at": "2022-09-04T14:38:38.951851Z",
"updated_at": "2022-09-04T14:38:38.951876Z",
"structure_string": "Ce1 Ni2 Sb2\n1.0\n4.226631 -0.040566 -3.883597\n-0.842278 4.142055 -3.883597\n0.033473 0.040566 5.739827\nCe Ni Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.629251 0.629252 -0.000001 Ni\n0.370748 0.370749 -0.000000 Ni\n0.749999 0.250000 0.499999 Sb\n0.249999 0.750001 0.500000 Sb\n",
"nsites": 5,
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"elements": [
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"formula_full": "Ce1 Ni2 Sb2",
"formula_reduced": "Ce(NiSb)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
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{
"id": "jvasp-110476",
"created_at": "2022-09-04T14:38:38.705216Z",
"updated_at": "2022-09-04T14:38:38.705245Z",
"structure_string": "Th1 Ni2 H2\n1.0\n4.322604 0.000000 0.000000\n-2.161302 3.743485 -0.000000\n-0.000000 0.000000 3.570787\nTh Ni H\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.333333 0.666668 0.500000 Ni\n0.666667 0.333333 0.500000 Ni\n0.666667 0.333333 0.000000 H\n0.333333 0.666668 0.000000 H\n",
"nsites": 5,
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"elements": [
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"H"
],
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"density": 10.09986825808918,
"density_atomic": 0.08653354805804263,
"volume": 57.78105847048171,
"volume_molar": 6.959313347420624,
"formula_full": "Th1 Ni2 H2",
"formula_reduced": "Th(NiH)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 191
},
{
"id": "jvasp-105527",
"created_at": "2022-09-04T14:38:42.835104Z",
"updated_at": "2022-09-04T14:38:42.835143Z",
"structure_string": "Cr2 Rh2 C1\n1.0\n2.714349 0.001720 8.442462\n1.325235 2.368849 8.442462\n0.002931 0.001720 8.868079\nCr Rh C\n2 2 1\ndirect\n0.377390 0.377390 0.377391 Cr\n0.622608 0.622610 0.622610 Cr\n0.878008 0.878010 0.878010 Rh\n0.121990 0.121991 0.121991 Rh\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
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"Rh",
"C"
],
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"density": 9.388055575858642,
"density_atomic": 0.08783988534998226,
"volume": 56.921750069212834,
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"formula_full": "Cr2 Rh2 C1",
"formula_reduced": "Cr2Rh2C",
"formula_anonymous": "AB2C2",
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"spacegroup": 166
},
{
"id": "jvasp-4993",
"created_at": "2022-09-04T14:38:35.660561Z",
"updated_at": "2022-09-04T14:38:35.660585Z",
"structure_string": "Ag4 Pb2 O4\n1.0\n5.323629 -0.312682 -3.038513\n-3.396532 5.464443 0.107919\n-0.101062 0.104980 6.433271\nAg Pb O\n4 2 4\ndirect\n0.500000 0.500000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.250000 0.120922 0.379078 Pb\n0.750001 0.879077 0.620923 Pb\n0.624715 0.136469 0.750075 O\n0.375286 0.863531 0.249926 O\n0.875286 0.749925 0.363532 O\n0.124714 0.250075 0.636469 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 8.409434920781404,
"density_atomic": 0.055659356346251215,
"volume": 179.66431264118495,
"volume_molar": 10.819637802738631,
"formula_full": "Ag4 Pb2 O4",
"formula_reduced": "Ag2PbO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 15
},
{
"id": "jvasp-54926",
"created_at": "2022-09-04T14:38:34.506707Z",
"updated_at": "2022-09-04T14:38:34.506740Z",
"structure_string": "Er1 Ge2 Ru2\n1.0\n3.957081 -0.000000 -1.562083\n-0.616642 3.908738 -1.562083\n-0.017233 -0.020165 5.749440\nEr Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.371015 0.371014 0.742030 Ge\n0.628986 0.628985 0.257971 Ge\n0.750000 0.250000 0.500000 Ru\n0.250001 0.750000 0.500001 Ru\n",
"nsites": 5,
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"elements": [
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],
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"density": 9.637572601886554,
"density_atomic": 0.05638351167750894,
"volume": 88.67840705981553,
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"formula_full": "Er1 Ge2 Ru2",
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"energy_above_hull": 2.42945658,
"spacegroup": 139
},
{
"id": "jvasp-110501",
"created_at": "2022-09-04T14:38:39.481103Z",
"updated_at": "2022-09-04T14:38:39.481134Z",
"structure_string": "Tb4 Cd2 Ni4\n1.0\n7.361918 0.000000 0.000000\n-0.000000 7.361918 -0.000000\n0.000000 0.000000 3.663802\nTb Cd Ni\n4 2 4\ndirect\n0.675459 0.175459 0.500000 Tb\n0.324541 0.824541 0.500000 Tb\n0.175459 0.324541 0.500000 Tb\n0.824541 0.675459 0.500000 Tb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.118844 0.618844 0.000000 Ni\n0.881157 0.381156 0.000000 Ni\n0.618844 0.881157 0.000000 Ni\n0.381156 0.118844 0.000000 Ni\n",
"nsites": 10,
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"elements": [
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],
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"density": 9.159400487977948,
"density_atomic": 0.05036003845064647,
"volume": 198.57014227263028,
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"formula_full": "Tb4 Cd2 Ni4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 127
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{
"id": "jvasp-53330",
"created_at": "2022-09-04T14:38:35.352277Z",
"updated_at": "2022-09-04T14:38:35.352306Z",
"structure_string": "Np1 Fe2 Ge2\n1.0\n3.742941 -0.000000 -1.439619\n-0.553709 3.701758 -1.439619\n-0.009314 -0.010811 5.561328\nNp Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750001 0.500000 Fe\n0.371110 0.371110 0.742221 Ge\n0.628890 0.628891 0.257780 Ge\n",
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"formula_full": "Np1 Fe2 Ge2",
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}
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}