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{
"id": "jvasp-85420",
"created_at": "2022-09-04T14:36:16.237729Z",
"updated_at": "2022-09-04T14:36:16.237750Z",
"structure_string": "Ce2 Ni4 As4\n1.0\n4.250068 -0.000146 -0.000000\n-0.000146 4.250346 0.000030\n-0.000002 0.000079 9.248704\nCe Ni As\n2 4 4\ndirect\n0.250005 0.250004 0.255141 Ce\n0.749995 0.749997 0.744860 Ce\n0.250001 0.249997 0.883175 Ni\n0.249998 0.750008 0.499997 Ni\n0.749999 0.750004 0.116826 Ni\n0.750001 0.249991 0.500000 Ni\n0.750007 0.749997 0.370834 As\n0.250004 0.750003 0.000002 As\n0.749996 0.249997 -0.000000 As\n0.249993 0.250003 0.629163 As\n",
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{
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"structure_string": "Yb1 Zn2 Sb2\n1.0\n-2.237810 -3.875810 0.000188\n-2.237646 3.875715 0.000000\n0.000548 0.000317 -7.363828\nYb Zn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.333243 0.666622 0.636603 Zn\n0.666758 0.333378 0.363397 Zn\n0.333408 0.666704 0.252514 Sb\n0.666593 0.333296 0.747486 Sb\n",
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{
"id": "jvasp-92402",
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"updated_at": "2022-09-04T14:36:11.090519Z",
"structure_string": "Pr1 Ni2 Sb2\n1.0\n4.071814 0.000000 -1.642787\n-0.662789 4.017509 -1.642788\n0.128308 0.151210 6.185615\nPr Ni Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750000 0.250000 0.499999 Ni\n0.250000 0.750000 0.499999 Ni\n0.363121 0.363121 0.726241 Sb\n0.636879 0.636879 0.273758 Sb\n",
"nsites": 5,
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"elements": [
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"volume_molar": 12.430976849951813,
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{
"id": "jvasp-15396",
"created_at": "2022-09-04T14:36:11.484170Z",
"updated_at": "2022-09-04T14:36:11.484195Z",
"structure_string": "Sr1 Fe2 As2\n1.0\n3.785058 -0.000000 -1.140914\n-0.343900 3.769403 -1.140914\n-0.114876 -0.125834 6.467940\nSr Fe As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500001 Fe\n0.250000 0.750000 0.500001 Fe\n0.646205 0.646205 0.292411 As\n0.353795 0.353795 0.707590 As\n",
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{
"id": "jvasp-99441",
"created_at": "2022-09-04T14:36:31.713909Z",
"updated_at": "2022-09-04T14:36:31.713936Z",
"structure_string": "Si2 Ag4 P4\n1.0\n5.640799 -0.002978 -2.888122\n-2.110181 5.231229 -2.888122\n0.002011 0.002978 6.337180\nSi Ag P\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.375000 0.676419 0.801419 Ag\n0.875000 0.573581 0.198582 Ag\n0.323582 0.125000 0.698582 Ag\n0.426419 0.625000 0.301419 Ag\n0.375000 0.295666 0.420667 P\n0.875000 0.954334 0.579334 P\n0.704334 0.125000 0.079334 P\n0.045667 0.625001 0.920667 P\n",
"nsites": 10,
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"elements": [
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"density": 5.428749834216454,
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"volume": 187.05672187123847,
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"formula_full": "Si2 Ag4 P4",
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"spacegroup": 122
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{
"id": "jvasp-92721",
"created_at": "2022-09-04T14:36:20.331431Z",
"updated_at": "2022-09-04T14:36:20.331457Z",
"structure_string": "Ba1 Ni2 As2\n1.0\n2.613004 -3.023598 -1.272638\n2.608039 3.014889 -1.302113\n0.042150 0.029990 6.429592\nBa Ni As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.777222 0.222832 0.500018 Ni\n0.222778 0.777167 0.499982 Ni\n0.635366 0.635304 0.310201 As\n0.364634 0.364695 0.689798 As\n",
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"volume": 101.68354871327195,
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"formula_full": "Ba1 Ni2 As2",
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"spacegroup": 12
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{
"id": "jvasp-87286",
"created_at": "2022-09-04T14:36:20.271177Z",
"updated_at": "2022-09-04T14:36:20.271192Z",
"structure_string": "Ba8 H16 O16\n1.0\n9.361801 0.000000 -0.892206\n0.000000 7.898165 0.000000\n0.043184 0.000000 6.792202\nBa H O\n8 16 16\ndirect\n0.895134 0.144799 0.251644 Ba\n0.395134 0.355201 0.751645 Ba\n0.104865 0.855200 0.748355 Ba\n0.604865 0.644799 0.248355 Ba\n0.317925 0.050262 0.281608 Ba\n0.817925 0.449738 0.781608 Ba\n0.682074 0.949737 0.718391 Ba\n0.182074 0.550262 0.218391 Ba\n0.092656 0.238532 0.555485 H\n0.592656 0.261468 0.055485 H\n0.907343 0.761467 0.444514 H\n0.407343 0.738532 0.944514 H\n0.120476 0.274128 0.936538 H\n0.379523 0.774127 0.563461 H\n0.879523 0.725872 0.063461 H\n0.620476 0.225872 0.436538 H\n0.977026 0.148812 0.780831 H\n0.522973 0.648811 0.719168 H\n0.022974 0.851188 0.219168 H\n0.882459 0.539986 0.313275 H\n0.382459 0.960014 0.813275 H\n0.117540 0.460014 0.686724 H\n0.617540 0.039986 0.186724 H\n0.477026 0.351188 0.280831 H\n0.841096 0.702166 0.525720 O\n0.341097 0.797833 0.025721 O\n0.605576 0.339923 0.490605 O\n0.105576 0.160077 -0.009395 O\n0.394424 0.660076 0.509395 O\n0.894424 0.839923 0.009394 O\n0.417276 0.361556 0.152360 O\n0.880615 0.494090 0.177807 O\n0.582723 0.638444 0.847639 O\n0.082724 0.861555 0.347640 O\n0.380615 0.005910 0.677808 O\n0.119384 0.505909 0.822192 O\n0.619384 0.994090 0.322192 O\n0.658903 0.202167 0.974279 O\n0.917276 0.138444 0.652359 O\n0.158903 0.297833 0.474279 O\n",
"nsites": 40,
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"H",
"O"
],
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"density": 4.5294225163947095,
"density_atomic": 0.07959773700324589,
"volume": 502.52684945514034,
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"formula_full": "Ba8 H16 O16",
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{
"id": "jvasp-15788",
"created_at": "2022-09-04T14:36:32.263482Z",
"updated_at": "2022-09-04T14:36:32.263504Z",
"structure_string": "Ba1 B2 Rh2\n1.0\n3.731442 0.000000 -1.226402\n-0.403079 3.709608 -1.226402\n0.021194 0.023621 6.354314\nBa B Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.681271 0.681272 0.362542 B\n0.318727 0.318728 0.637457 B\n0.249999 0.750000 0.500000 Rh\n0.749999 0.250000 0.500000 Rh\n",
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{
"id": "jvasp-97824",
"created_at": "2022-09-04T14:36:16.289796Z",
"updated_at": "2022-09-04T14:36:16.289825Z",
"structure_string": "S16 N16 Cl8\n1.0\n6.470610 0.000000 0.000000\n0.000000 8.805918 -3.386086\n0.000000 -0.818129 13.193244\nS N Cl\n16 16 8\ndirect\n0.374184 0.046525 0.715468 S\n0.192986 0.326371 0.566731 S\n0.739189 0.637780 0.212247 S\n0.807014 0.673629 0.433268 S\n0.125816 0.046525 0.215468 S\n0.307014 0.326371 0.066731 S\n0.065427 0.733644 0.846964 S\n0.692986 0.673629 0.933268 S\n0.760811 0.637780 0.712247 S\n0.239189 0.362220 0.287753 S\n0.874184 0.953475 0.784531 S\n0.434573 0.733645 0.346964 S\n0.934573 0.266356 0.153035 S\n0.565427 0.266356 0.653035 S\n0.260811 0.362220 0.787753 S\n0.625816 0.953475 0.284531 S\n0.259178 0.200796 0.802295 N\n0.583607 0.748269 0.450616 N\n0.416393 0.251731 0.549383 N\n0.392968 0.352058 0.186385 N\n0.107032 0.352058 0.686385 N\n0.240822 0.200796 0.302295 N\n0.740822 0.799204 0.197705 N\n0.067580 0.896560 0.834087 N\n0.567579 0.103440 0.665913 N\n0.432420 0.896560 0.334087 N\n0.916393 0.748269 0.950616 N\n0.932420 0.103440 0.165913 N\n0.759178 0.799204 0.697704 N\n0.083607 0.251731 0.049383 N\n0.607032 0.647942 0.813615 N\n0.892968 0.647942 0.313615 N\n0.853298 0.050483 0.424263 Cl\n0.353298 0.949517 0.075737 Cl\n0.252128 0.584809 0.588266 Cl\n0.247872 0.584809 0.088266 Cl\n0.146702 0.949517 0.575736 Cl\n0.646702 0.050483 0.924263 Cl\n0.747872 0.415191 0.411733 Cl\n0.752128 0.415191 0.911733 Cl\n",
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{
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"created_at": "2022-09-04T14:36:35.587826Z",
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"structure_string": "Tb4 Mg2 Cu4\n1.0\n7.586103 -0.000000 0.000000\n0.000000 7.586103 0.000000\n0.000000 -0.000000 3.702433\nTb Mg Cu\n4 2 4\ndirect\n0.669496 0.169496 0.500000 Tb\n0.330504 0.830504 0.500000 Tb\n0.169496 0.330504 0.500000 Tb\n0.830504 0.669496 0.500000 Tb\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.124460 0.624460 -0.000000 Cu\n0.875539 0.375540 -0.000000 Cu\n0.624460 0.875539 -0.000000 Cu\n0.375540 0.124460 -0.000000 Cu\n",
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"structure_string": "Pr1 Co2 B2\n1.0\n3.399605 -0.000000 -1.158199\n-0.394583 3.376627 -1.158199\n0.026868 0.030191 5.647312\nPr Co B\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250001 0.750000 0.500000 Co\n0.749999 0.250000 0.500000 Co\n0.664290 0.664291 0.328582 B\n0.335710 0.335710 0.671418 B\n",
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{
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"structure_string": "Ca2 Cd1 Pd2\n1.0\n-4.494604 -0.000000 -0.000000\n-2.247302 -2.974220 4.252590\n-2.247302 2.974220 4.252590\nCa Cd Pd\n2 1 2\ndirect\n0.797754 0.702245 0.702245 Ca\n0.202244 0.297755 0.297755 Ca\n0.000000 0.000000 0.000000 Cd\n0.499999 0.272765 0.727235 Pd\n0.499999 0.727235 0.272765 Pd\n",
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]
}