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{
"id": "jvasp-12897",
"created_at": "2022-09-04T14:38:32.601327Z",
"updated_at": "2022-09-04T14:38:32.601347Z",
"structure_string": "Pd4 Cl4 O2\n1.0\n5.651532 -0.000000 -3.044741\n-1.640342 5.408243 -3.044741\n-0.048137 -0.064902 6.678100\nPd Cl O\n4 4 2\ndirect\n0.000000 0.500000 -0.000000 Pd\n-0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.573526 0.823526 0.147054 Cl\n0.823526 0.573526 0.647054 Cl\n0.176473 0.426473 0.352946 Cl\n0.426473 0.176474 0.852946 Cl\n0.874999 0.125000 0.750000 O\n0.125000 0.875000 0.250000 O\n",
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{
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"structure_string": "Pr1 Al2 Zn2\n1.0\n3.979083 -0.000000 -1.427570\n-0.512168 3.945983 -1.427570\n-0.002733 -0.003111 6.251640\nPr Al Zn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750000 0.250000 0.500000 Al\n0.250000 0.749999 0.500000 Al\n0.612004 0.612005 0.224009 Zn\n0.387995 0.387995 0.775991 Zn\n",
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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",
"nsites": 20,
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"elements": [
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"chemical_system": "Fe-H-O",
"density": 3.689012183184555,
"density_atomic": 0.12361356417121441,
"volume": 161.79454199943982,
"volume_molar": 4.871747530601793,
"formula_full": "Fe4 H8 O8",
"formula_reduced": "Fe(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.6622064999999995,
"spacegroup": 12
},
{
"id": "jvasp-114380",
"created_at": "2022-09-04T14:38:40.622191Z",
"updated_at": "2022-09-04T14:38:40.622214Z",
"structure_string": "Y2 S1 O2\n1.0\n0.064325 2.429057 7.180290\n2.428990 0.064006 7.180290\n2.493315 2.493063 -0.000000\nY S O\n2 1 2\ndirect\n0.755928 0.755923 0.244074 Y\n0.493046 0.493043 0.006956 Y\n0.084418 0.084416 0.415582 S\n0.264163 0.264159 0.735838 O\n-0.097548 -0.097548 0.097548 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.743607256401981,
"density_atomic": 0.05905242700910628,
"volume": 84.67052504427915,
"volume_molar": 10.197956400795086,
"formula_full": "Y2 S1 O2",
"formula_reduced": "Y2SO2",
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"spacegroup": 44
},
{
"id": "jvasp-106865",
"created_at": "2022-09-04T14:38:49.013251Z",
"updated_at": "2022-09-04T14:38:49.013275Z",
"structure_string": "Co2 Cu1 N2\n1.0\n2.853496 -0.009455 -1.445827\n-1.785743 2.655666 -0.000000\n-0.005756 -0.003871 7.058688\nCo Cu N\n2 1 2\ndirect\n0.847698 0.423849 0.135981 Co\n0.152306 0.576154 0.864019 Co\n-0.000001 0.000000 0.500000 Cu\n0.412693 0.206347 0.809407 N\n0.587311 0.793656 0.190594 N\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.519803689651613,
"density_atomic": 0.0937400679262518,
"volume": 53.33898417839482,
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{
"id": "jvasp-110507",
"created_at": "2022-09-04T14:38:39.466112Z",
"updated_at": "2022-09-04T14:38:39.466139Z",
"structure_string": "Pr4 Ge4 Ru2\n1.0\n5.370464 0.014499 2.817722\n3.588989 3.995153 2.817722\n-0.007876 -0.003525 10.730630\nPr Ge Ru\n4 4 2\ndirect\n0.004478 0.004478 0.326120 Pr\n0.995521 0.995522 0.673880 Pr\n0.815028 0.815029 0.107625 Pr\n0.184970 0.184972 0.892375 Pr\n0.657453 0.657454 0.430282 Ge\n0.342546 0.342547 0.569718 Ge\n0.504083 0.504083 0.128973 Ge\n0.495915 0.495918 0.871027 Ge\n0.722539 0.722541 0.623251 Ru\n0.277459 0.277460 0.376749 Ru\n",
"nsites": 10,
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"density": 7.633656791062762,
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"volume": 229.7821707937715,
"volume_molar": 13.83780576658453,
"formula_full": "Pr4 Ge4 Ru2",
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"spacegroup": 12
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{
"id": "jvasp-103366",
"created_at": "2022-09-04T14:38:40.649895Z",
"updated_at": "2022-09-04T14:38:40.649931Z",
"structure_string": "Rb1 P2 Ru2\n1.0\n3.879579 -0.006363 -5.974835\n-0.345644 3.864156 -5.974835\n0.005829 0.006363 7.123886\nRb P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.337318 0.337318 0.000001 P\n0.662684 0.662684 0.000003 P\n0.750001 0.250000 0.500002 Ru\n0.250001 0.750001 0.500002 Ru\n",
"nsites": 5,
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"elements": [
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"formula_full": "Rb1 P2 Ru2",
"formula_reduced": "Rb(PRu)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-114159",
"created_at": "2022-09-04T14:38:39.578947Z",
"updated_at": "2022-09-04T14:38:39.578970Z",
"structure_string": "Li2 Ag1 O2\n1.0\n-1.573685 1.820707 4.907841\n1.573685 -1.820707 4.907841\n1.573685 1.820707 -4.907841\nLi Ag O\n2 1 2\ndirect\n0.213838 0.713839 0.500001 Li\n0.786162 0.286162 0.500000 Li\n0.500000 -0.000000 0.500000 Ag\n0.654254 0.654254 0.000000 O\n0.345746 0.345746 0.000000 O\n",
"nsites": 5,
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],
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"density": 4.538925498556368,
"density_atomic": 0.0888917920146007,
"volume": 56.24816292575964,
"volume_molar": 6.774687092606759,
"formula_full": "Li2 Ag1 O2",
"formula_reduced": "Li2AgO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 71
},
{
"id": "jvasp-116228",
"created_at": "2022-09-04T14:38:40.796285Z",
"updated_at": "2022-09-04T14:38:40.796310Z",
"structure_string": "Na2 La1 O2\n1.0\n-1.749712 2.327661 5.505779\n1.749712 -2.327661 5.505779\n1.749712 2.327661 -5.505779\nNa La O\n2 1 2\ndirect\n0.299929 0.799927 0.499999 Na\n0.700070 0.200071 0.499999 Na\n-0.000000 0.499999 0.499999 La\n0.145882 0.145882 0.000000 O\n0.854119 0.854119 0.000000 O\n",
"nsites": 5,
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"formula_full": "Na2 La1 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 71
},
{
"id": "jvasp-115940",
"created_at": "2022-09-04T14:38:41.227179Z",
"updated_at": "2022-09-04T14:38:41.227201Z",
"structure_string": "Cr1 H2 O2\n1.0\n2.774159 -1.712874 0.073837\n2.774159 1.712874 0.073837\n-0.113043 0.000000 4.589364\nCr H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.322847 0.322847 0.566399 H\n0.677154 0.677154 0.433600 H\n0.328776 0.328776 0.780294 O\n0.671225 0.671225 0.219706 O\n",
"nsites": 5,
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"formula_full": "Cr1 H2 O2",
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"spacegroup": 12
},
{
"id": "jvasp-100785",
"created_at": "2022-09-04T14:36:35.925046Z",
"updated_at": "2022-09-04T14:36:35.925079Z",
"structure_string": "Yb2 Ni1 Sb2\n1.0\n4.308971 -0.008343 6.403838\n1.947743 3.843643 6.403838\n-0.013610 -0.008343 7.718561\nYb Ni Sb\n2 1 2\ndirect\n0.993943 0.993945 0.993945 Yb\n0.506314 0.506315 0.506315 Yb\n0.375159 0.375159 0.375159 Ni\n0.746285 0.746286 0.746286 Sb\n0.253296 0.253296 0.253296 Sb\n",
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],
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"density": 8.38256773431424,
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"volume": 128.42324111646536,
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"formula_full": "Yb2 Ni1 Sb2",
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{
"id": "jvasp-106034",
"created_at": "2022-09-04T14:36:30.768803Z",
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"structure_string": "Mn2 Al2 Cu1\n1.0\n2.683183 -0.187868 -7.653134\n-0.255317 2.677607 -7.653134\n0.183199 0.187868 8.107797\nMn Al Cu\n2 2 1\ndirect\n0.808668 0.808670 -0.000001 Mn\n0.394296 0.394297 -0.000000 Mn\n0.587761 0.587763 -0.000000 Al\n0.214067 0.214068 -0.000000 Al\n0.995201 0.995203 -0.000001 Cu\n",
"nsites": 5,
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],
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}