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{
"id": "jvasp-88448",
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"structure_string": "Ce6 P17 Pd6\n1.0\n8.437125 -0.000000 -2.982974\n-4.218563 7.306766 -2.982974\n0.000000 0.000000 8.948924\nCe P Pd\n6 17 6\ndirect\n0.000000 0.284657 0.284657 Ce\n0.715343 -0.000000 0.715343 Ce\n0.284657 -0.000000 0.284657 Ce\n0.284658 0.284657 0.000000 Ce\n0.715344 0.715343 0.000001 Ce\n0.000000 0.715343 0.715343 Ce\n0.000000 0.578256 0.000001 P\n0.578256 0.000000 0.000000 P\n0.421745 0.421745 0.421745 P\n0.214130 0.214130 0.573643 P\n0.640487 0.426358 0.640487 P\n0.426358 0.640487 0.640487 P\n0.000000 0.359513 0.785871 P\n0.359513 -0.000000 0.785870 P\n0.785871 -0.000000 0.359514 P\n0.214130 0.573643 0.214130 P\n0.785871 0.359513 0.000001 P\n0.000000 0.785871 0.359514 P\n-0.000000 -0.000000 0.578255 P\n0.359514 0.785871 0.000001 P\n0.640488 0.640487 0.426358 P\n0.573643 0.214130 0.214130 P\n0.000000 0.000000 0.000000 P\n0.500001 0.750000 0.250001 Pd\n0.250001 0.750000 0.500001 Pd\n0.750001 0.250000 0.500001 Pd\n0.250000 0.500000 0.750000 Pd\n0.750001 0.500000 0.250001 Pd\n0.500000 0.250000 0.750000 Pd\n",
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{
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{
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"created_at": "2022-09-04T14:38:47.762559Z",
"updated_at": "2022-09-04T14:38:47.762573Z",
"structure_string": "La6 Be2 Ga2 S14\n1.0\n9.931650 -0.000000 0.000000\n-4.965825 8.601061 0.000000\n-0.000000 -0.000000 6.457078\nLa Be Ga S\n6 2 2 14\ndirect\n0.376552 0.211560 0.727154 La\n0.788440 0.164992 0.727154 La\n0.623448 0.788440 0.227154 La\n0.835008 0.623448 0.727154 La\n0.211560 0.835008 0.227154 La\n0.164992 0.376552 0.227154 La\n0.000000 0.000000 0.337770 Be\n0.000000 0.000000 -0.162230 Be\n0.333333 0.666667 0.649713 Ga\n0.666666 0.333333 0.149712 Ga\n0.129804 0.895937 0.810583 S\n0.895937 0.766132 0.310583 S\n0.766132 0.870195 0.810583 S\n0.104063 0.233868 0.810583 S\n0.529189 0.087650 0.008499 S\n0.558461 0.470811 0.008499 S\n0.666666 0.333333 0.504812 S\n0.912349 0.441539 0.008499 S\n0.441538 0.529189 0.508499 S\n0.087650 0.558461 0.508499 S\n0.233868 0.129805 0.310583 S\n0.333333 0.666667 0.004812 S\n0.470810 0.912349 0.508499 S\n0.870195 0.104063 0.310583 S\n",
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{
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"created_at": "2022-09-04T14:37:18.783449Z",
"updated_at": "2022-09-04T14:37:18.783475Z",
"structure_string": "Pr6 Cu2 Sn2 S14\n1.0\n5.119045 -8.866447 -0.000000\n5.119045 8.866447 -0.000000\n-0.000000 -0.000000 6.075723\nPr Cu Sn S\n6 2 2 14\ndirect\n0.779058 0.642686 0.261773 Pr\n0.863629 0.220943 0.261773 Pr\n0.136371 0.779058 0.761773 Pr\n0.357314 0.136371 0.261773 Pr\n0.642687 0.863630 0.761773 Pr\n0.220943 0.357314 0.761773 Pr\n0.000000 0.000000 0.715461 Cu\n0.000000 0.000000 0.215462 Cu\n0.666668 0.333333 0.835190 Sn\n0.333333 0.666668 0.335190 Sn\n0.087604 0.515562 0.505419 S\n0.155397 0.254800 0.229870 S\n0.333333 0.666668 0.944362 S\n0.900597 0.155397 0.729869 S\n0.745201 0.900598 0.229870 S\n0.254800 0.099403 0.729869 S\n0.572042 0.087604 0.005420 S\n0.844604 0.745201 0.729869 S\n0.666668 0.333333 0.444362 S\n0.484439 0.572042 0.505419 S\n0.427959 0.912397 0.505419 S\n0.099403 0.844604 0.229870 S\n0.912397 0.484439 0.005420 S\n0.515562 0.427959 0.005420 S\n",
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{
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"updated_at": "2022-09-04T14:38:36.252204Z",
"structure_string": "Y2 Sn6 Se4 Cl2 O16\n1.0\n7.126600 0.000000 0.000000\n0.000000 7.399157 0.000000\n0.000000 0.000000 10.458472\nY Sn Se Cl O\n2 6 4 2 16\ndirect\n0.500000 0.678603 0.000000 Y\n0.000000 0.321398 0.500000 Y\n0.750000 0.000000 0.750000 Sn\n0.750000 0.000000 0.250000 Sn\n0.250000 0.000000 0.750000 Sn\n0.000000 0.833484 0.500000 Sn\n0.500000 0.166517 0.000000 Sn\n0.250000 0.000000 0.250000 Sn\n0.500000 0.438699 0.318632 Se\n0.000000 0.561301 0.181368 Se\n0.000000 0.561301 0.818632 Se\n0.500000 0.438699 0.681368 Se\n0.500000 0.879822 0.500000 Cl\n0.000000 0.120178 0.000000 Cl\n0.190538 0.701055 0.151236 O\n0.809462 0.701055 0.151236 O\n0.690538 0.298945 0.651236 O\n0.000000 0.071723 0.375628 O\n0.500000 0.928278 0.124372 O\n0.309462 0.298945 0.651236 O\n0.190538 0.701055 0.848763 O\n0.500000 0.928278 0.875628 O\n0.309462 0.298945 0.348764 O\n0.690538 0.298945 0.348764 O\n0.809462 0.701055 0.848763 O\n0.000000 0.559927 0.349647 O\n0.500000 0.440074 0.849647 O\n0.000000 0.559927 0.650353 O\n0.000000 0.071723 0.624372 O\n0.500000 0.440074 0.150353 O\n",
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{
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"updated_at": "2022-09-04T14:37:06.094916Z",
"structure_string": "Dy6 Cu2 Si2 Se14\n1.0\n5.148875 -8.918112 0.000000\n5.148874 8.918113 -0.000000\n-0.000000 0.000000 6.004671\nDy Cu Si Se\n6 2 2 14\ndirect\n0.356490 0.222579 0.240812 Dy\n0.133911 0.356489 0.740812 Dy\n0.222579 0.866089 0.740812 Dy\n0.866089 0.643511 0.240812 Dy\n0.643510 0.777421 0.740812 Dy\n0.777421 0.133911 0.240812 Dy\n0.000000 0.000000 0.691768 Cu\n0.000000 0.000000 0.191768 Cu\n0.333333 0.666667 0.329094 Si\n0.666667 0.333333 0.829094 Si\n0.736837 0.837808 0.209754 Se\n0.837808 0.100973 0.709754 Se\n0.422553 0.521273 0.484619 Se\n0.577447 0.478727 0.984619 Se\n0.098720 0.577447 0.484619 Se\n0.100972 0.263163 0.209754 Se\n0.901280 0.422553 0.984619 Se\n0.263163 0.162192 0.709754 Se\n0.899028 0.736837 0.709754 Se\n0.333333 0.666667 0.950864 Se\n0.521273 0.098720 0.984619 Se\n0.666667 0.333333 0.450864 Se\n0.162192 0.899027 0.209754 Se\n0.478727 0.901280 0.484619 Se\n",
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"structure_string": "Tm8 Se12\n1.0\n12.497957 0.004759 4.611429\n10.761432 6.349337 2.345751\n0.003068 -0.011210 6.957180\nTm Se\n8 12\ndirect\n0.333772 0.333773 0.166227 Tm\n0.166227 0.166228 0.333773 Tm\n0.916227 0.916228 0.083773 Tm\n0.083773 0.083773 0.916227 Tm\n0.997788 0.997790 0.502211 Tm\n0.502211 0.502211 0.997789 Tm\n0.252211 0.252211 0.747789 Tm\n0.747789 0.747789 0.252211 Tm\n0.411553 0.924806 0.585835 Se\n0.585835 0.077807 0.411554 Se\n0.172193 0.664166 0.325195 Se\n0.325194 0.838447 0.172194 Se\n0.838446 0.325195 0.664166 Se\n0.495856 0.004144 0.004144 Se\n0.754144 0.245856 0.245856 Se\n0.245855 0.754145 0.754144 Se\n0.924805 0.411554 0.077807 Se\n0.004144 0.495856 0.495856 Se\n0.664165 0.172194 0.838446 Se\n0.077806 0.585835 0.924805 Se\n",
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"structure_string": "Na6 Ca6 Al2 As8\n1.0\n4.706874 -8.152545 0.000000\n4.706874 8.152545 -0.000000\n-0.000000 0.000000 7.184064\nNa Ca Al As\n6 6 2 8\ndirect\n0.136343 0.863656 0.827813 Na\n0.863655 0.727310 0.327813 Na\n0.272689 0.136344 0.327813 Na\n0.727310 0.863655 0.827813 Na\n0.136344 0.272689 0.827813 Na\n0.863656 0.136343 0.327813 Na\n0.474894 0.949789 0.499543 Ca\n0.474894 0.525105 0.499543 Ca\n0.525105 0.474894 0.999543 Ca\n0.949789 0.474894 0.999543 Ca\n0.050210 0.525105 0.499543 Ca\n0.525105 0.050210 0.999543 Ca\n0.333332 0.666667 0.120983 Al\n0.666667 0.333332 0.620982 Al\n0.333332 0.666667 0.769693 As\n0.189726 0.810273 0.228858 As\n0.810273 0.620547 0.728858 As\n0.379453 0.189726 0.728858 As\n0.620547 0.810273 0.228858 As\n0.189726 0.379453 0.228858 As\n0.810273 0.189726 0.728858 As\n0.666667 0.333332 0.269693 As\n",
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{
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"structure_string": "Rb4 Sb8 O22\n1.0\n7.284764 0.003438 -0.609254\n-0.235432 7.147468 -2.774853\n0.011304 -0.006171 10.585797\nRb Sb O\n4 8 22\ndirect\n0.745468 0.491887 0.983776 Rb\n0.005009 0.733438 0.466877 Rb\n0.254531 0.508113 0.016225 Rb\n0.994990 0.266562 0.533124 Rb\n0.435276 0.916667 0.348690 Sb\n0.902701 0.927767 0.855538 Sb\n0.618004 0.075692 0.151381 Sb\n0.381995 0.924309 0.848621 Sb\n0.435275 0.432027 0.348690 Sb\n0.564724 0.083334 0.651311 Sb\n0.097298 0.072233 0.144463 Sb\n0.564725 0.567973 0.651311 Sb\n0.430302 0.656347 0.824203 O\n0.430298 0.167852 0.824201 O\n0.332786 0.476240 0.528264 O\n0.345045 0.023914 0.047827 O\n0.645813 0.339938 0.679880 O\n0.812862 0.671445 0.741106 O\n0.332786 0.052026 0.528265 O\n-0.000000 0.171606 -0.000001 O\n0.187138 0.328556 0.258895 O\n0.492271 0.833551 0.667105 O\n0.507728 0.166449 0.332896 O\n0.569701 0.832149 0.175800 O\n0.000000 0.828394 0.000002 O\n0.812861 0.069652 0.741103 O\n0.354187 0.660063 0.320121 O\n0.654954 0.976087 0.952174 O\n0.569697 0.343653 0.175798 O\n0.667214 0.947974 0.471736 O\n0.132621 0.881091 0.762191 O\n0.667214 0.523761 0.471737 O\n0.187138 0.930348 0.258898 O\n0.867378 0.118910 0.237810 O\n",
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{
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"created_at": "2022-09-04T14:36:19.220127Z",
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"structure_string": "Li8 Y8 Sn8\n1.0\n9.307578 0.000000 -0.000000\n-4.653790 8.060599 0.000000\n0.000000 -0.000000 7.344808\nLi Y Sn\n8 8 8\ndirect\n0.166798 0.833202 0.196834 Li\n0.333597 0.166798 0.696834 Li\n0.833202 0.666403 0.696834 Li\n0.166798 0.333597 0.196834 Li\n0.666403 0.833202 0.196834 Li\n0.833202 0.166798 0.696834 Li\n0.333333 0.666667 0.808661 Li\n0.666667 0.333333 0.308661 Li\n0.000000 0.000000 0.485648 Y\n0.000000 0.000000 0.985649 Y\n0.488455 0.511545 0.490750 Y\n0.976911 0.488455 0.990751 Y\n0.511545 0.023089 0.990751 Y\n0.488455 0.976911 0.490750 Y\n0.023089 0.511545 0.490750 Y\n0.511545 0.488455 0.990751 Y\n0.166732 0.833268 0.754516 Sn\n0.333464 0.166732 0.254516 Sn\n0.833268 0.666536 0.254516 Sn\n0.166732 0.333464 0.754516 Sn\n0.666536 0.833268 0.754516 Sn\n0.833268 0.166732 0.254516 Sn\n0.333333 0.666667 0.224393 Sn\n0.666667 0.333333 0.724393 Sn\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Y",
"Sn"
],
"chemical_system": "Li-Sn-Y",
"density": 5.172458570157639,
"density_atomic": 0.043553874316558286,
"volume": 551.041678303133,
"volume_molar": 13.826877297367105,
"formula_full": "Li8 Y8 Sn8",
"formula_reduced": "LiYSn",
"formula_anonymous": "ABC",
"energy_above_hull": 0.9484123833333332,
"spacegroup": 186
},
{
"id": "jvasp-32751",
"created_at": "2022-09-04T14:37:16.790967Z",
"updated_at": "2022-09-04T14:37:16.790985Z",
"structure_string": "Al4 V2 Cl16\n1.0\n6.856994 0.000000 3.009971\n3.121018 8.420237 2.205451\n-0.079674 -0.081759 9.496923\nAl V Cl\n4 2 16\ndirect\n0.164960 0.644780 0.535508 Al\n0.345248 0.855221 0.964491 Al\n0.835040 0.355221 0.464492 Al\n0.654753 0.144779 0.035508 Al\n-0.009684 0.750000 0.250000 V\n0.009685 0.250000 0.750000 V\n0.163553 0.455171 0.721353 Cl\n0.852599 0.789890 0.529138 Cl\n0.702232 0.452831 0.688890 Cl\n0.659922 0.955171 0.221353 Cl\n0.147401 0.210110 0.470862 Cl\n0.340078 0.044829 0.778646 Cl\n0.843954 0.047169 0.811109 Cl\n0.828373 0.289890 0.029138 Cl\n0.297769 0.547170 0.311109 Cl\n0.655842 0.721853 0.948641 Cl\n0.156046 0.952831 0.188890 Cl\n0.171627 0.710110 0.970861 Cl\n0.673663 0.221853 0.448642 Cl\n0.326337 0.778147 0.551357 Cl\n0.344158 0.278147 0.051358 Cl\n0.836448 0.544830 0.278646 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-Cl-V",
"density": 2.342584116117892,
"density_atomic": 0.03994071307582847,
"volume": 550.816405261279,
"volume_molar": 15.07769966091194,
"formula_full": "Al4 V2 Cl16",
"formula_reduced": "Al2VCl8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.803442030909091,
"spacegroup": 15
}
]
}