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{
"id": "jvasp-111253",
"created_at": "2022-09-04T14:38:49.356613Z",
"updated_at": "2022-09-04T14:38:49.356635Z",
"structure_string": "Ca2 Pd1 Pt1\n1.0\n4.268240 -0.000000 2.464270\n1.422747 4.024135 2.464270\n-0.000000 -0.000000 4.928539\nCa Pd Pt\n2 1 1\ndirect\n0.750000 0.750001 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500001 0.500000 Pd\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Ca2 Pd1 N2\n1.0\n3.417370 0.000000 -0.919687\n-0.247468 3.408396 -0.919538\n0.003538 0.004249 6.822115\nCa Pd N\n2 1 2\ndirect\n0.155383 0.155383 0.810766 Ca\n0.844617 0.844618 0.189234 Ca\n0.500000 0.500001 0.500000 Pd\n0.652930 0.652919 0.805860 N\n0.347070 0.347083 0.194140 N\n",
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{
"id": "jvasp-40977",
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"structure_string": "Ca2 Pd1 Au1\n1.0\n0.000000 3.561552 3.561552\n3.561552 -0.000000 3.561552\n3.561552 3.561552 -0.000000\nCa Pd Au\n2 1 1\ndirect\n0.499999 0.499999 0.499999 Ca\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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"volume": 90.35410002059405,
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"formula_full": "Ca2 Pd1 Au1",
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"spacegroup": 225
},
{
"id": "jvasp-17586",
"created_at": "2022-09-04T14:38:30.516988Z",
"updated_at": "2022-09-04T14:38:30.517015Z",
"structure_string": "Ca2 Pb2\n1.0\n4.563205 0.000000 0.000000\n0.000000 5.065384 0.000000\n0.000000 0.000000 5.065384\nCa Pb\n2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500001 0.000000 0.500000 Pb\n0.500001 0.500000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ca-Pb",
"density": 7.014065940362039,
"density_atomic": 0.03416372860293201,
"volume": 117.08323896639054,
"volume_molar": 17.627293642308018,
"formula_full": "Ca2 Pb2",
"formula_reduced": "CaPb",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-81525",
"created_at": "2022-09-04T14:37:18.038197Z",
"updated_at": "2022-09-04T14:37:18.038208Z",
"structure_string": "Ca2 Pb1 Au1\n1.0\n-7.688306 -2.737684 -8.909520\n-3.036340 -2.433862 -8.223481\n-3.756859 -4.471821 -6.975481\nCa Pb Au\n2 1 1\ndirect\n0.746005 0.010212 0.010190 Ca\n0.253996 -0.010212 -0.010191 Ca\n0.500001 -0.000000 -0.000001 Pb\n-0.000000 -0.000000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.340789578184769,
"density_atomic": 0.04645792145094857,
"volume": 86.09941803408704,
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"formula_full": "Ca2 Pb1 Au1",
"formula_reduced": "Ca2PbAu",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-105132",
"created_at": "2022-09-04T14:36:48.795084Z",
"updated_at": "2022-09-04T14:36:48.795113Z",
"structure_string": "Ca2 Pb1 Au1\n1.0\n4.592205 -0.000000 2.651311\n1.530735 4.329572 2.651311\n-0.000000 -0.000000 5.302622\nCa Pb Au\n2 1 1\ndirect\n0.749999 0.750000 0.750001 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Pb\n0.499999 0.500000 0.500000 Au\n",
"nsites": 4,
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"volume": 105.42822693107038,
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"formula_full": "Ca2 Pb1 Au1",
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{
"id": "jvasp-36396",
"created_at": "2022-09-04T14:36:43.343183Z",
"updated_at": "2022-09-04T14:36:43.343203Z",
"structure_string": "Ca2 Pb1\n1.0\n3.777171 3.777171 -0.000000\n3.777171 -0.000000 -3.777171\n0.000000 3.777171 -3.777171\nCa Pb\n2 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 3,
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"elements": [
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],
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"density": 4.4273048946931794,
"density_atomic": 0.027835005991689477,
"volume": 107.77795416662354,
"volume_molar": 21.63513369387452,
"formula_full": "Ca2 Pb1",
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},
{
"id": "jvasp-8194",
"created_at": "2022-09-04T14:37:50.392661Z",
"updated_at": "2022-09-04T14:37:50.392683Z",
"structure_string": "Ca2 P6\n1.0\n5.604255 -0.010142 0.001294\n1.478251 5.427305 -0.006113\n1.022475 1.720260 5.320786\nCa P\n2 6\ndirect\n0.676897 0.642805 0.645037 Ca\n0.323102 0.357196 0.354964 Ca\n0.597565 0.797266 0.100485 P\n0.402434 0.202735 0.899516 P\n0.002887 0.202197 0.997434 P\n0.997112 0.797804 0.002567 P\n0.129485 0.821178 0.603549 P\n0.870514 0.178824 0.396452 P\n",
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"density": 2.727022327118685,
"density_atomic": 0.049391279635130535,
"volume": 161.9719120277629,
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"formula_full": "Ca2 P6",
"formula_reduced": "CaP3",
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"spacegroup": 2
},
{
"id": "jvasp-34798",
"created_at": "2022-09-04T14:37:11.748507Z",
"updated_at": "2022-09-04T14:37:11.748543Z",
"structure_string": "Ca2 P4 H8 O8\n1.0\n5.355968 0.000000 -2.010264\n-0.478221 6.424645 -1.274129\n-0.062377 0.040944 7.973922\nCa P H O\n2 4 8 8\ndirect\n0.169333 0.750001 0.000000 Ca\n0.830668 0.250000 0.000001 Ca\n0.541988 0.776350 0.710625 P\n0.831364 0.723650 0.289375 P\n0.458012 0.223650 0.289375 P\n0.168636 0.276350 0.710625 P\n0.601172 0.571694 0.652441 H\n0.086642 0.359590 0.548814 H\n0.398828 0.428306 0.347559 H\n0.051267 0.071693 0.652441 H\n0.462172 0.859591 0.548814 H\n0.913358 0.640410 0.451187 H\n0.537828 0.140409 0.451186 H\n0.948733 0.928307 0.347560 H\n0.211162 0.104452 0.154887 O\n0.056276 0.395548 0.845113 O\n0.549303 0.732922 0.223305 O\n0.674002 0.232921 0.223305 O\n0.450697 0.267078 0.776696 O\n0.943724 0.604452 0.154888 O\n0.788838 0.895548 0.845113 O\n0.325998 0.767079 0.776695 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
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"density": 2.061960622380589,
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"volume": 273.8973531144477,
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"formula_full": "Ca2 P4 H8 O8",
"formula_reduced": "CaP2(HO)4",
"formula_anonymous": "AB2C4D4",
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},
{
"id": "jvasp-16301",
"created_at": "2022-09-04T14:38:07.222995Z",
"updated_at": "2022-09-04T14:38:07.223021Z",
"structure_string": "Ca2 P2 Au2\n1.0\n2.148053 -3.720537 -0.000000\n2.148053 3.720537 -0.000000\n-0.000000 0.000000 7.877692\nCa P Au\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.666666 0.333332 0.750000 P\n0.333332 0.666666 0.250000 P\n0.333332 0.666666 0.750000 Au\n0.666666 0.333332 0.250000 Au\n",
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{
"id": "jvasp-51428",
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"updated_at": "2022-09-04T14:37:12.919378Z",
"structure_string": "Ca2 P1 I1\n1.0\n-4.227496 -0.049403 0.684222\n2.095672 3.730401 -0.185813\n0.934334 -0.909121 -7.669235\nCa P I\n2 1 1\ndirect\n0.460836 0.855505 0.691496 Ca\n0.539116 0.394483 0.308497 Ca\n-0.000017 0.124997 0.499996 P\n0.000070 0.625017 0.000012 I\n",
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},
{
"id": "jvasp-1975",
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"structure_string": "Ca2 P1 I1\n1.0\n4.120222 0.002008 6.598416\n1.892439 3.659906 6.598416\n0.003297 0.002008 7.779160\nCa P I\n2 1 1\ndirect\n0.769493 0.769496 0.769493 Ca\n0.230506 0.230507 0.230506 Ca\n0.500000 0.500001 0.500000 P\n0.000000 0.000000 0.000000 I\n",
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