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{
"id": "jvasp-113673",
"created_at": "2022-09-04T14:38:48.708450Z",
"updated_at": "2022-09-04T14:38:48.708477Z",
"structure_string": "Al1 P1 O1\n1.0\n6.350127 0.000000 0.000000\n0.000000 6.350127 0.000000\n0.000000 0.000000 4.762595\nAl P O\n1 1 1\ndirect\n-0.061262 -0.023060 0.000000 Al\n0.053696 0.292218 0.000000 P\n0.262719 0.006195 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:40.647884Z",
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"structure_string": "Al1 P1 O1\n1.0\n4.097943 -0.000000 -0.000000\n-2.048972 3.548923 0.000000\n0.000000 -0.000000 2.848951\nAl P O\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.666666 0.333333 0.000000 P\n0.333333 0.666667 0.000000 O\n",
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{
"id": "jvasp-32739",
"created_at": "2022-09-04T14:36:47.077679Z",
"updated_at": "2022-09-04T14:36:47.077710Z",
"structure_string": "Al2 P2 N2 Cl10\n1.0\n6.603655 -0.026753 1.600435\n2.147412 7.207062 3.709463\n-0.095316 0.038686 8.657904\nAl P N Cl\n2 2 2 10\ndirect\n0.906023 0.570499 0.624408 Al\n0.093975 0.429502 0.375592 Al\n0.284371 0.204009 0.741093 P\n0.715627 0.795992 0.258907 P\n0.127755 0.362875 0.609849 N\n0.872243 0.637125 0.390151 N\n0.585714 0.170735 0.645687 Cl\n0.741820 0.756171 0.043400 Cl\n0.987228 0.237576 0.341358 Cl\n0.753810 0.048787 0.177331 Cl\n0.012770 0.762425 0.658642 Cl\n0.246188 0.951214 0.822668 Cl\n0.258179 0.243829 0.956599 Cl\n0.414285 0.829266 0.354313 Cl\n0.355427 0.494633 0.198919 Cl\n0.644571 0.505368 0.801080 Cl\n",
"nsites": 16,
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"elements": [
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"Cl"
],
"chemical_system": "Al-Cl-N-P",
"density": 2.004865716559449,
"density_atomic": 0.0387552986638692,
"volume": 412.84677325726517,
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"formula_full": "Al2 P2 N2 Cl10",
"formula_reduced": "AlPNCl5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
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{
"id": "jvasp-121181",
"created_at": "2022-09-04T14:38:54.618177Z",
"updated_at": "2022-09-04T14:38:54.618193Z",
"structure_string": "Al1 P1 N3\n1.0\n2.835961 0.000000 0.000000\n0.000000 2.451339 4.320306\n0.000000 -2.451339 4.320306\nAl P N\n1 1 3\ndirect\n0.000000 0.585669 0.585669 Al\n0.500000 0.916216 0.916216 P\n0.500000 0.773125 0.289205 N\n0.000000 0.807736 0.807736 N\n0.500000 0.289205 0.773125 N\n",
"nsites": 5,
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"elements": [
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"volume": 60.06868613127325,
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"formula_full": "Al1 P1 N3",
"formula_reduced": "AlPN3",
"formula_anonymous": "ABC3",
"energy_above_hull": null,
"spacegroup": 38
},
{
"id": "jvasp-121179",
"created_at": "2022-09-04T14:38:55.062536Z",
"updated_at": "2022-09-04T14:38:55.062564Z",
"structure_string": "Al1 P1 N1\n1.0\n4.025042 0.000000 0.000000\n-2.012521 3.485789 -0.000000\n0.000000 -0.000000 3.077620\nAl P N\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.666666 0.333334 0.000000 P\n0.333333 0.666668 0.000000 N\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Al-N-P",
"density": 2.7673610173575494,
"density_atomic": 0.06947599058004726,
"volume": 43.18038469050007,
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"formula_full": "Al1 P1 N1",
"formula_reduced": "AlPN",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-105701",
"created_at": "2022-09-04T14:36:01.158954Z",
"updated_at": "2022-09-04T14:36:01.158979Z",
"structure_string": "Al2 Pd2 O6\n1.0\n3.205229 0.000000 -0.000000\n-1.602615 2.775810 0.000000\n-0.000000 -0.000000 11.868151\nAl Pd O\n2 2 6\ndirect\n0.333334 0.666667 0.250000 Al\n0.666668 0.333333 0.750000 Al\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.333334 0.666667 0.087190 O\n0.333334 0.666667 0.412810 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n0.666668 0.333333 0.587189 O\n0.666668 0.333333 0.912810 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Al-O-Pd",
"density": 5.7053709606643395,
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"volume": 105.5922059032086,
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"formula_full": "Al2 Pd2 O6",
"formula_reduced": "AlPdO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.8964278,
"spacegroup": 194
},
{
"id": "jvasp-18438",
"created_at": "2022-09-04T14:35:47.379824Z",
"updated_at": "2022-09-04T14:35:47.379850Z",
"structure_string": "Al1 Pd5 I2\n1.0\n3.991150 0.000000 -0.809647\n-0.164246 3.987769 -0.809647\n0.043146 0.044960 10.454688\nAl Pd I\n1 5 2\ndirect\n0.500000 0.500000 -0.000000 Al\n0.088116 0.588117 0.176233 Pd\n0.588117 0.088117 0.176233 Pd\n0.411883 0.911884 0.823766 Pd\n0.911884 0.411883 0.823767 Pd\n0.000000 0.000000 0.000000 Pd\n0.183067 0.183067 0.366133 I\n0.816933 0.816934 0.633866 I\n",
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"elements": [
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"I"
],
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"density": 8.098121415295894,
"density_atomic": 0.04799468401236652,
"volume": 166.68512700153804,
"volume_molar": 12.547516217521736,
"formula_full": "Al1 Pd5 I2",
"formula_reduced": "AlPd5I2",
"formula_anonymous": "AB2C5",
"energy_above_hull": 1.31420048125,
"spacegroup": 139
},
{
"id": "jvasp-12082",
"created_at": "2022-09-04T14:36:19.363316Z",
"updated_at": "2022-09-04T14:36:19.363337Z",
"structure_string": "Al1 Pd5 I2\n1.0\n3.991167 0.000000 -0.809650\n-0.164246 3.987787 -0.809650\n0.043174 0.044989 10.454869\nAl Pd I\n1 5 2\ndirect\n0.500000 0.500000 0.000000 Al\n0.088113 0.588114 0.176227 Pd\n0.588113 0.088113 0.176227 Pd\n0.411885 0.911888 0.823773 Pd\n0.911886 0.411887 0.823774 Pd\n0.000000 0.000000 0.000000 Pd\n0.183070 0.183070 0.366140 I\n0.816929 0.816931 0.633860 I\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.09790129503097,
"density_atomic": 0.04799337943788338,
"volume": 166.68965790071522,
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"formula_full": "Al1 Pd5 I2",
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"formula_anonymous": "AB2C5",
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"spacegroup": 139
},
{
"id": "jvasp-20808",
"created_at": "2022-09-04T14:38:34.626229Z",
"updated_at": "2022-09-04T14:38:34.626247Z",
"structure_string": "Al4 Pd8\n1.0\n4.100289 0.000000 0.000000\n0.000000 5.489718 0.000000\n0.000000 0.000000 7.856624\nAl Pd\n4 8\ndirect\n0.750000 0.301414 0.605499 Al\n0.250000 0.698587 0.394501 Al\n0.750000 0.801414 0.894500 Al\n0.250000 0.198587 0.105499 Al\n0.750000 0.959124 0.210020 Pd\n0.250000 0.040877 0.789980 Pd\n0.750000 0.459124 0.289980 Pd\n0.250000 0.540877 0.710019 Pd\n0.750000 0.835061 0.566770 Pd\n0.250000 0.164939 0.433230 Pd\n0.750000 0.335061 0.933229 Pd\n0.250000 0.664939 0.066770 Pd\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Al-Pd",
"density": 9.007345062221152,
"density_atomic": 0.06785483093885729,
"volume": 176.8481305452367,
"volume_molar": 8.875036127385592,
"formula_full": "Al4 Pd8",
"formula_reduced": "AlPd2",
"formula_anonymous": "AB2",
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},
{
"id": "jvasp-15772",
"created_at": "2022-09-04T14:36:55.236778Z",
"updated_at": "2022-09-04T14:36:55.236790Z",
"structure_string": "Al4 Pd4\n1.0\n4.908900 0.000000 -0.000000\n-0.000000 4.908900 0.000000\n0.000000 -0.000000 4.908900\nAl Pd\n4 4\ndirect\n0.844019 0.844019 0.844019 Al\n0.655981 0.155981 0.344019 Al\n0.344019 0.655981 0.155981 Al\n0.155981 0.344019 0.655981 Al\n0.148297 0.148297 0.148297 Pd\n0.351703 0.851703 0.648297 Pd\n0.648297 0.351703 0.851703 Pd\n0.851703 0.648297 0.351703 Pd\n",
"nsites": 8,
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},
{
"id": "jvasp-19854",
"created_at": "2022-09-04T14:37:00.273278Z",
"updated_at": "2022-09-04T14:37:00.273292Z",
"structure_string": "Al1 Pd1\n1.0\n3.078511 0.000000 0.000000\n0.000000 3.078511 -0.000000\n0.000000 0.000000 3.078511\nAl Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 2,
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"formula_full": "Al1 Pd1",
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},
{
"id": "jvasp-105717",
"created_at": "2022-09-04T14:35:58.857029Z",
"updated_at": "2022-09-04T14:35:58.857054Z",
"structure_string": "Al1 Pb3\n1.0\n4.396755 -0.186790 -3.914085\n-1.007606 4.283815 -3.914085\n0.154517 0.186790 5.884525\nAl Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.749999 0.250000 0.500000 Pb\n0.249999 0.750001 0.500001 Pb\n0.499999 0.500001 0.000001 Pb\n",
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"formula_full": "Al1 Pb3",
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}
]
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