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{
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{
"id": "jvasp-19092",
"created_at": "2022-09-04T14:36:59.083879Z",
"updated_at": "2022-09-04T14:36:59.083899Z",
"structure_string": "U4 P4 O18\n1.0\n5.761064 -0.015752 0.000000\n-1.387675 5.591463 -0.000000\n0.000000 -0.000000 12.753785\nU P O\n4 4 18\ndirect\n0.208705 0.791294 0.568763 U\n0.791293 0.208706 0.431237 U\n0.708705 0.291294 0.931236 U\n0.291293 0.708705 0.068763 U\n0.108943 0.891056 0.855788 P\n0.391055 0.608944 0.355788 P\n0.891055 0.108944 0.144212 P\n0.608943 0.391056 0.644212 P\n0.861089 0.138911 0.261483 O\n0.638910 0.361090 0.761483 O\n0.486015 0.854262 0.412877 O\n0.013983 0.645737 0.912877 O\n0.854261 0.486016 0.587122 O\n0.442309 0.557690 0.623352 O\n0.986015 0.354262 0.087123 O\n0.145737 0.513984 0.412877 O\n0.354261 0.986015 0.912877 O\n0.361089 0.638910 0.238517 O\n0.138909 0.861089 0.738517 O\n0.499999 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.942309 0.057690 0.876648 O\n0.557689 0.442310 0.376648 O\n0.057689 0.942309 0.123352 O\n0.513984 0.145738 0.587122 O\n0.645737 0.013984 0.087123 O\n",
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{
"id": "jvasp-102366",
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"structure_string": "K3 Pr1 Cl6\n1.0\n6.900229 -0.000000 3.983849\n2.300076 6.505599 3.983849\n-0.000000 -0.000000 7.967699\nK Pr Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pr\n0.757778 0.242222 0.242222 Cl\n0.242222 0.242222 0.757778 Cl\n0.242222 0.757778 0.757778 Cl\n0.242222 0.757778 0.242222 Cl\n0.757778 0.242222 0.757778 Cl\n0.757778 0.757778 0.242222 Cl\n",
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"volume": 357.670987198151,
"volume_molar": 21.539450306754233,
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"formula_reduced": "K3PrCl6",
"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "jvasp-15387",
"created_at": "2022-09-04T14:36:59.092107Z",
"updated_at": "2022-09-04T14:36:59.092128Z",
"structure_string": "Th1 Mn2 Si2\n1.0\n3.768033 -0.000000 -1.350943\n-0.484350 3.736774 -1.350943\n-0.000251 -0.000286 5.929646\nTh Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.250000 0.749999 0.500000 Mn\n0.750000 0.249999 0.500000 Mn\n0.374485 0.374484 0.748971 Si\n0.625514 0.625514 0.251030 Si\n",
"nsites": 5,
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"elements": [
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"Mn",
"Si"
],
"chemical_system": "Mn-Si-Th",
"density": 7.9177159139382685,
"density_atomic": 0.059888694350826756,
"volume": 83.48821182692849,
"volume_molar": 10.055555268449202,
"formula_full": "Th1 Mn2 Si2",
"formula_reduced": "Th(MnSi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.750737456551724,
"spacegroup": 139
},
{
"id": "jvasp-14247",
"created_at": "2022-09-04T14:36:59.218396Z",
"updated_at": "2022-09-04T14:36:59.218414Z",
"structure_string": "Li2 Pr1 O3\n1.0\n3.670075 0.000000 0.000000\n0.000000 4.207151 -1.967280\n0.000000 -0.048306 5.378963\nLi Pr O\n2 1 3\ndirect\n0.499999 0.653302 0.306604 Li\n0.499999 0.346697 0.693395 Li\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 -0.000000 O\n0.499999 0.845730 0.691463 O\n0.499999 0.154268 0.308536 O\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.07254662995436084,
"volume": 82.70542689267036,
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"formula_full": "Li2 Pr1 O3",
"formula_reduced": "Li2PrO3",
"formula_anonymous": "AB2C3",
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"spacegroup": 65
},
{
"id": "jvasp-15712",
"created_at": "2022-09-04T14:36:59.104554Z",
"updated_at": "2022-09-04T14:36:59.104584Z",
"structure_string": "Ba1 Sb2 Pd2\n1.0\n4.433321 0.000000 -1.780833\n-0.715348 4.375227 -1.780833\n0.047436 0.055822 6.526806\nBa Sb Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.635855 0.635856 0.271712 Sb\n0.364145 0.364144 0.728290 Sb\n0.750000 0.250000 0.500001 Pd\n0.250000 0.750000 0.500001 Pd\n",
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"elements": [
"Ba",
"Sb",
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"density_atomic": 0.03922168953861522,
"volume": 127.48048487501573,
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},
{
"id": "jvasp-13092",
"created_at": "2022-09-04T14:36:59.106504Z",
"updated_at": "2022-09-04T14:36:59.106523Z",
"structure_string": "Ba2 C8 O8\n1.0\n5.783638 0.000000 -2.638046\n-1.203271 5.657085 -2.638046\n0.029681 0.036658 7.724104\nBa C O\n2 8 8\ndirect\n0.250000 0.250000 0.500000 Ba\n0.750000 0.750001 0.499999 Ba\n0.359866 0.859866 0.882997 C\n0.859866 0.523132 0.882997 C\n0.140135 0.476869 0.117002 C\n0.976869 0.640135 0.117001 C\n0.476869 0.976869 0.117002 C\n0.523132 0.023132 0.882997 C\n0.023132 0.359866 0.882998 C\n0.640135 0.140135 0.117002 C\n0.950430 0.810499 0.260927 O\n0.549571 0.049571 0.739072 O\n0.450430 0.950430 0.260927 O\n0.810499 0.310499 0.260927 O\n0.310499 0.450430 0.260927 O\n0.689502 0.549571 0.739072 O\n0.189502 0.689502 0.739072 O\n0.049571 0.189502 0.739072 O\n",
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"O"
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"density": 3.2625620012347496,
"density_atomic": 0.07091082015855912,
"volume": 253.8399634886659,
"volume_molar": 8.492555503566704,
"formula_full": "Ba2 C8 O8",
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"formula_anonymous": "AB4C4",
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"spacegroup": 140
},
{
"id": "jvasp-18808",
"created_at": "2022-09-04T14:36:59.115867Z",
"updated_at": "2022-09-04T14:36:59.115891Z",
"structure_string": "Y2 Al2 Si2\n1.0\n4.017023 0.000000 0.000000\n-2.008511 5.179766 0.000000\n-0.000000 -0.000000 5.737490\nY Al Si\n2 2 2\ndirect\n0.693308 0.386619 0.250000 Y\n0.306692 0.613382 0.750000 Y\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.601480 0.202961 0.750000 Si\n0.398520 0.797039 0.250000 Si\n",
"nsites": 6,
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"Al",
"Si"
],
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"formula_full": "Y2 Al2 Si2",
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"spacegroup": 63
},
{
"id": "jvasp-51173",
"created_at": "2022-09-04T14:36:59.119737Z",
"updated_at": "2022-09-04T14:36:59.119768Z",
"structure_string": "Sr1 Zr1 Zn1\n1.0\n0.000000 3.467157 3.467157\n3.467157 0.000000 3.467157\n3.467157 3.467157 0.000000\nSr Zr Zn\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Zr\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 3,
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],
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"volume": 83.35862056259423,
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"formula_full": "Sr1 Zr1 Zn1",
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"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-49387",
"created_at": "2022-09-04T14:36:59.129773Z",
"updated_at": "2022-09-04T14:36:59.129794Z",
"structure_string": "Ca8 V4 N12\n1.0\n5.593152 -0.000000 0.228013\n2.796576 5.207212 0.114006\n-0.001046 0.000000 11.613302\nCa V N\n8 4 12\ndirect\n0.535569 0.406719 0.147910 Ca\n0.384811 0.774720 0.422760 Ca\n0.615189 0.225279 0.577240 Ca\n0.159531 0.225279 0.922760 Ca\n0.942287 0.593281 0.647910 Ca\n0.464432 0.593281 0.852090 Ca\n0.057713 0.406719 0.352090 Ca\n0.840469 0.774720 0.077240 Ca\n0.768261 0.998939 0.337816 V\n0.231739 0.001061 0.662184 V\n0.767199 0.001061 0.837816 V\n0.232801 0.998939 0.162184 V\n0.907696 0.184607 0.750000 N\n0.807562 0.814143 0.463138 N\n0.621704 0.185857 0.963138 N\n0.337341 0.672976 0.628456 N\n0.989682 0.672976 0.871544 N\n0.662658 0.327023 0.371544 N\n0.010318 0.327023 0.128456 N\n0.504900 0.990202 0.250000 N\n0.495100 0.009797 0.750000 N\n0.092304 0.815393 0.250000 N\n0.378296 0.814143 0.036862 N\n0.192438 0.185857 0.536861 N\n",
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"V",
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"formula_full": "Ca8 V4 N12",
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"formula_anonymous": "AB2C3",
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"spacegroup": 15
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{
"id": "jvasp-13010",
"created_at": "2022-09-04T14:36:59.129458Z",
"updated_at": "2022-09-04T14:36:59.129480Z",
"structure_string": "P4 Pd2 O12\n1.0\n4.243869 0.000000 0.000000\n0.000000 4.546261 0.000000\n0.000000 0.000000 12.619469\nP Pd O\n4 2 12\ndirect\n0.500000 0.500000 0.328283 P\n0.000000 0.500000 0.171717 P\n0.500000 0.500000 0.671717 P\n0.000000 0.500000 0.828283 P\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.178227 0.736412 0.886762 O\n0.678227 0.263588 0.613238 O\n0.321773 0.736412 0.613238 O\n0.821773 0.263588 0.886762 O\n0.321773 0.736412 0.386762 O\n0.250000 0.347932 0.750000 O\n0.750000 0.652068 0.750000 O\n0.178227 0.736412 0.113238 O\n0.250000 0.347932 0.250000 O\n0.750000 0.652068 0.250000 O\n0.821773 0.263588 0.113238 O\n0.678227 0.263588 0.386762 O\n",
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"density": 3.6059845952530747,
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"formula_full": "P4 Pd2 O12",
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"spacegroup": 53
},
{
"id": "jvasp-107379",
"created_at": "2022-09-04T14:36:59.141571Z",
"updated_at": "2022-09-04T14:36:59.141592Z",
"structure_string": "Ca2 Cd1 N2\n1.0\n3.454387 -0.000220 -0.885944\n-3.681295 3.447147 -0.000000\n0.010539 0.011255 7.215680\nCa Cd N\n2 1 2\ndirect\n0.661470 0.330735 0.161527 Ca\n0.338532 0.669265 0.838474 Ca\n-0.000001 -0.000001 0.500000 Cd\n0.308406 0.154203 0.808265 N\n0.691595 0.845796 0.191736 N\n",
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"formula_full": "Ca2 Cd1 N2",
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"spacegroup": 139
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{
"id": "jvasp-15342",
"created_at": "2022-09-04T14:36:59.143658Z",
"updated_at": "2022-09-04T14:36:59.143687Z",
"structure_string": "K2 Mn2 Sb2\n1.0\n4.634861 0.000000 0.000000\n0.000000 4.634861 0.000000\n0.000000 0.000000 8.133209\nK Mn Sb\n2 2 2\ndirect\n0.000000 0.500000 0.650983 K\n0.500000 0.000000 0.349017 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.189797 Sb\n0.500000 0.000000 0.810203 Sb\n",
"nsites": 6,
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"formula_full": "K2 Mn2 Sb2",
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"formula_anonymous": "ABC",
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"spacegroup": 129
}
]
}