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{
"id": "jvasp-21233",
"created_at": "2022-09-04T14:37:07.567134Z",
"updated_at": "2022-09-04T14:37:07.567169Z",
"structure_string": "Sr8 Pt2 O12\n1.0\n6.921696 0.008807 -0.014179\n-0.014227 6.921688 -0.014179\n0.008778 0.008807 6.921706\nSr Pt O\n8 2 12\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750001 0.750000 Sr\n0.617677 0.882324 0.250000 Sr\n0.250000 0.617678 0.882323 Sr\n0.882323 0.250001 0.617677 Sr\n0.382323 0.117678 0.750000 Sr\n0.750000 0.382323 0.117677 Sr\n0.117677 0.750000 0.382323 Sr\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500001 0.500000 Pt\n0.072908 0.286851 0.941863 O\n0.786851 0.572909 0.441862 O\n0.558138 0.213149 0.427092 O\n0.427092 0.558138 0.213149 O\n0.213149 0.427092 0.558138 O\n0.713150 0.058138 0.927092 O\n0.927092 0.713150 0.058138 O\n0.058137 0.927092 0.713149 O\n0.441862 0.786852 0.572908 O\n0.572908 0.441863 0.786851 O\n0.941863 0.072909 0.286851 O\n0.286851 0.941863 0.072908 O\n",
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{
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"structure_string": "Tm4 Zr4 O14\n1.0\n-5.221053 5.221053 -0.000000\n5.221053 0.000000 5.221053\n5.221053 5.221053 -0.000000\nTm Zr O\n4 4 14\ndirect\n0.625000 0.750000 0.125000 Tm\n0.125000 0.250000 0.125000 Tm\n0.125000 0.750000 0.125000 Tm\n0.125000 0.250000 0.625000 Tm\n0.625000 0.250000 0.125000 Zr\n0.625000 0.250000 0.625000 Zr\n0.625000 0.750000 0.625000 Zr\n0.125000 0.750000 0.625000 Zr\n0.968379 0.936758 0.531620 O\n0.531620 0.063242 0.968379 O\n0.968379 0.500000 0.968379 O\n0.250000 0.500000 0.250000 O\n0.531620 0.500000 0.531620 O\n0.281621 0.000000 0.718379 O\n0.281621 0.000000 0.281621 O\n0.718379 0.000000 0.718379 O\n0.000000 0.000000 0.000000 O\n0.531620 0.500000 0.968379 O\n0.718379 0.436758 0.281621 O\n0.718379 0.000000 0.281621 O\n0.968379 0.500000 0.531620 O\n0.281621 0.563241 0.718379 O\n",
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{
"id": "jvasp-42699",
"created_at": "2022-09-04T14:37:10.519945Z",
"updated_at": "2022-09-04T14:37:10.519971Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n5.767814 -0.033580 0.012255\n0.776278 7.008988 0.015021\n2.821168 1.425049 6.378844\nLi V P O\n2 2 4 14\ndirect\n0.909813 0.349196 0.175245 Li\n0.090187 0.650804 0.824754 Li\n0.708310 0.193478 0.892368 V\n0.291690 0.806523 0.107632 V\n0.226377 0.189212 0.763325 P\n0.339010 0.352545 0.313007 P\n0.660990 0.647455 0.686993 P\n0.773623 0.810788 0.236675 P\n0.598841 0.741255 0.477707 O\n0.889531 0.737039 0.673903 O\n0.925673 0.643887 0.140051 O\n0.408334 0.691694 0.859830 O\n0.326930 0.574709 0.302242 O\n0.673070 0.425291 0.697758 O\n0.401159 0.258745 0.522293 O\n0.074327 0.356113 0.859949 O\n0.110469 0.262962 0.326097 O\n0.590375 0.916260 0.132542 O\n0.409625 0.083740 0.867458 O\n0.973469 0.953480 0.215310 O\n0.591666 0.308307 0.140170 O\n0.026531 0.046521 0.784690 O\n",
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{
"id": "jvasp-49209",
"created_at": "2022-09-04T14:37:10.248961Z",
"updated_at": "2022-09-04T14:37:10.248984Z",
"structure_string": "Na12 Mn2 Se8\n1.0\n4.670653 -8.089808 -0.000000\n4.670653 8.089808 -0.000000\n-0.000000 0.000000 7.198729\nNa Mn Se\n12 2 8\ndirect\n0.294132 0.147066 0.460217 Na\n0.939720 0.469860 0.129781 Na\n0.469860 0.939720 0.629781 Na\n0.530140 0.060280 0.129781 Na\n0.530140 0.469860 0.129781 Na\n0.060280 0.530140 0.629781 Na\n0.469860 0.530140 0.629781 Na\n0.852933 0.147066 0.460217 Na\n0.852933 0.705867 0.460217 Na\n0.147066 0.294132 0.960217 Na\n0.147066 0.852933 0.960217 Na\n0.705867 0.852933 0.960217 Na\n0.666667 0.333333 0.748216 Mn\n0.333333 0.666667 0.248216 Mn\n0.814651 0.185348 0.857427 Se\n0.666667 0.333333 0.397211 Se\n0.333333 0.666667 0.897211 Se\n0.370697 0.185349 0.857427 Se\n0.185348 0.814651 0.357427 Se\n0.185349 0.370697 0.357427 Se\n0.814651 0.629302 0.857427 Se\n0.629302 0.814651 0.357427 Se\n",
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{
"id": "jvasp-57550",
"created_at": "2022-09-04T14:37:10.588444Z",
"updated_at": "2022-09-04T14:37:10.588461Z",
"structure_string": "Rb6 Mn2 F14\n1.0\n7.989778 -0.000000 -0.000000\n-0.000000 7.989778 -0.000000\n0.000000 0.000000 5.913390\nRb Mn F\n6 2 14\ndirect\n0.188547 0.688547 0.500000 Rb\n0.688547 0.811453 0.500000 Rb\n0.311453 0.188547 0.500000 Rb\n0.811453 0.311453 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.338159 0.161842 0.000000 F\n0.838159 0.338159 0.000000 F\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.500000 F\n0.613026 0.113026 0.221772 F\n0.113026 0.386974 0.221772 F\n0.113026 0.386974 0.778228 F\n0.386974 0.886975 0.221772 F\n0.886975 0.613026 0.778228 F\n0.661842 0.838159 0.000000 F\n0.613026 0.113026 0.778228 F\n0.386974 0.886975 0.778228 F\n0.886975 0.613026 0.221772 F\n0.161842 0.661842 0.000000 F\n",
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"formula_full": "Rb6 Mn2 F14",
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},
{
"id": "jvasp-22415",
"created_at": "2022-09-04T14:37:11.885496Z",
"updated_at": "2022-09-04T14:37:11.885525Z",
"structure_string": "Sr6 Mg2 Ir2 O12\n1.0\n6.713100 0.009713 -0.271692\n-0.283302 6.707126 -0.271692\n0.009299 0.009713 6.718588\nSr Mg Ir O\n6 2 2 12\ndirect\n0.884453 0.249999 0.615547 Sr\n0.384453 0.115546 0.750000 Sr\n0.750000 0.384453 0.115547 Sr\n0.115547 0.750000 0.384454 Sr\n0.615547 0.884453 0.250001 Sr\n0.250000 0.615547 0.884454 Sr\n0.750000 0.750000 0.750001 Mg\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.095554 0.288520 0.963869 O\n0.788521 0.595553 0.463869 O\n0.536131 0.211479 0.404447 O\n0.404447 0.536131 0.211480 O\n0.211480 0.404446 0.536132 O\n0.711480 0.036130 0.904447 O\n0.904447 0.711479 0.036132 O\n0.036132 0.904447 0.711480 O\n0.463869 0.788520 0.595554 O\n0.595554 0.463868 0.788521 O\n0.963869 0.095553 0.288521 O\n0.288521 0.963869 0.095554 O\n",
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],
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{
"id": "jvasp-58197",
"created_at": "2022-09-04T14:37:32.158331Z",
"updated_at": "2022-09-04T14:37:32.158353Z",
"structure_string": "Ca2 Mn8 O12\n1.0\n3.110238 0.000000 0.000000\n-1.555119 5.065912 -0.000000\n0.000000 -0.000000 15.280355\nCa Mn O\n2 8 12\ndirect\n0.663555 0.327111 0.750000 Ca\n0.336445 0.672889 0.250000 Ca\n0.862613 0.725229 0.042722 Mn\n0.409449 0.818897 0.634169 Mn\n0.137385 0.274770 0.957277 Mn\n0.590551 0.181103 0.365832 Mn\n0.862613 0.725229 0.457277 Mn\n0.137385 0.274770 0.542722 Mn\n0.590551 0.181103 0.134168 Mn\n0.409449 0.818897 0.865831 Mn\n0.780306 0.560613 0.577598 O\n0.219693 0.439388 0.422401 O\n0.219693 0.439388 0.077598 O\n0.780306 0.560613 0.922402 O\n0.050381 0.100760 0.653915 O\n0.499999 0.000000 0.500000 O\n0.949620 0.899240 0.153915 O\n0.050381 0.100760 0.846085 O\n0.499999 0.000000 0.000000 O\n0.330680 0.661361 0.750000 O\n0.949620 0.899240 0.346085 O\n0.669318 0.338637 0.250000 O\n",
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"elements": [
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"formula_full": "Ca2 Mn8 O12",
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"spacegroup": 63
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{
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"created_at": "2022-09-04T14:37:28.834127Z",
"updated_at": "2022-09-04T14:37:28.834149Z",
"structure_string": "Y4 Co4 O14\n1.0\n6.972168 -0.000084 0.003992\n3.485957 6.038070 0.014463\n3.482580 2.000934 5.715768\nY Co O\n4 4 14\ndirect\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 -0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.500000 0.000000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.000000 -0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.922039 0.327451 0.923060 O\n0.921452 0.921448 0.328713 O\n0.327451 0.327453 0.923075 O\n0.671611 0.078565 0.671289 O\n0.078554 0.671607 0.671292 O\n0.672549 0.672547 0.076925 O\n0.077962 0.672549 0.076940 O\n0.672553 0.077936 0.076959 O\n0.328390 0.921435 0.328710 O\n0.921446 0.328393 0.328708 O\n0.624715 0.624707 0.625868 O\n0.375286 0.375293 0.374132 O\n0.078549 0.078552 0.671286 O\n0.327447 0.922064 0.923041 O\n",
"nsites": 22,
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"elements": [
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{
"id": "jvasp-5629",
"created_at": "2022-09-04T14:37:07.416679Z",
"updated_at": "2022-09-04T14:37:07.416705Z",
"structure_string": "Ta6 Se2 I14\n1.0\n3.807006 -6.593927 -0.000000\n3.807006 6.593927 0.000000\n-0.000000 -0.000000 13.744326\nTa Se I\n6 2 14\ndirect\n0.129531 0.870470 0.750260 Ta\n0.259062 0.129531 0.250260 Ta\n0.870470 0.740939 0.250260 Ta\n0.129531 0.259062 0.750260 Ta\n0.740939 0.870470 0.750260 Ta\n0.870470 0.129531 0.250260 Ta\n0.000000 0.000000 0.888516 Se\n0.000000 0.000000 0.388515 Se\n0.830926 0.661852 0.614310 I\n0.169075 0.338149 0.114310 I\n0.661852 0.830926 0.114310 I\n0.830926 0.169075 0.614310 I\n0.666668 0.333334 0.144112 I\n0.333334 0.666668 0.644112 I\n0.994688 0.497345 0.863389 I\n0.005313 0.502657 0.363389 I\n0.497344 0.502657 0.363389 I\n0.338149 0.169075 0.614310 I\n0.502657 0.005313 0.863389 I\n0.497345 0.994688 0.363389 I\n0.502657 0.497344 0.863389 I\n0.169075 0.830926 0.114310 I\n",
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],
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"volume": 690.0509202436377,
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{
"id": "jvasp-50506",
"created_at": "2022-09-04T14:37:09.744335Z",
"updated_at": "2022-09-04T14:37:09.744355Z",
"structure_string": "Er4 Zr4 O14\n1.0\n3.702437 -6.412809 0.000000\n3.702437 6.412809 -0.000000\n0.000000 -4.275205 6.046054\nEr Zr O\n4 4 14\ndirect\n0.000000 -0.000000 0.500000 Er\n0.500001 -0.000000 0.500000 Er\n0.500000 0.000000 -0.000000 Er\n0.500001 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.500000 0.500000 -0.000000 Zr\n0.907544 0.592457 0.342457 O\n0.657543 0.407543 0.092457 O\n0.657544 0.407543 0.657542 O\n0.907544 0.157543 0.907542 O\n0.907544 0.157543 0.342457 O\n0.092457 0.842457 0.092457 O\n0.092458 0.407543 0.657542 O\n0.342458 0.592457 0.342457 O\n0.342458 0.592457 0.907542 O\n0.657544 0.842458 0.092457 O\n0.375000 0.125000 0.375000 O\n0.342458 0.157543 0.907542 O\n0.092458 0.842457 0.657542 O\n0.625001 0.875000 0.625000 O\n",
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{
"id": "jvasp-58922",
"created_at": "2022-09-04T14:37:10.668346Z",
"updated_at": "2022-09-04T14:37:10.668373Z",
"structure_string": "Cd8 O2 F12\n1.0\n7.584569 0.000000 0.000000\n0.000000 7.584569 -0.000000\n-0.000000 0.000000 5.482510\nCd O F\n8 2 12\ndirect\n0.251231 0.000000 0.302638 Cd\n0.500000 0.248769 0.802638 Cd\n0.500000 0.751231 0.802638 Cd\n0.748769 0.000000 0.302638 Cd\n0.248769 0.500000 0.197362 Cd\n0.751231 0.500000 0.197362 Cd\n0.000000 0.251231 0.697362 Cd\n0.000000 0.748769 0.697362 Cd\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.075804 F\n0.500000 0.000000 0.575804 F\n0.287768 0.287768 0.500000 F\n0.787768 0.212232 0.000000 F\n0.212232 0.787768 0.000000 F\n0.787768 0.787768 0.000000 F\n0.212232 0.212232 0.000000 F\n0.712232 0.287768 0.500000 F\n0.287768 0.712232 0.500000 F\n0.000000 0.500000 0.924196 F\n0.712232 0.712232 0.500000 F\n0.000000 0.500000 0.424196 F\n",
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{
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"created_at": "2022-09-04T14:37:16.642565Z",
"updated_at": "2022-09-04T14:37:16.642574Z",
"structure_string": "P4 Pd4 O14\n1.0\n5.263383 0.000000 0.000000\n-2.631692 6.595677 -0.850470\n0.000000 0.004307 8.081986\nP Pd O\n4 4 14\ndirect\n0.490316 0.219000 0.268052 P\n0.509684 0.781001 0.731949 P\n0.271317 0.781001 0.231949 P\n0.728683 0.219000 0.768052 P\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.858850 0.223451 0.591456 O\n0.224598 0.620575 0.714465 O\n0.604024 0.379426 0.785536 O\n0.364601 0.223451 0.091455 O\n0.141150 0.776549 0.408545 O\n0.079691 0.773926 0.088605 O\n0.480581 0.000000 0.750000 O\n0.635399 0.776550 0.908545 O\n0.920309 0.226075 0.911396 O\n0.395977 0.620575 0.214465 O\n0.775402 0.379426 0.285535 O\n0.519418 0.000000 0.250000 O\n0.694234 0.773926 0.588605 O\n0.305766 0.226075 0.411396 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"P",
"Pd",
"O"
],
"chemical_system": "O-P-Pd",
"density": 4.5779869040909915,
"density_atomic": 0.07840619751677795,
"volume": 280.5900642649106,
"volume_molar": 7.680694831185172,
"formula_full": "P4 Pd4 O14",
"formula_reduced": "P2Pd2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.7360979,
"spacegroup": 15
}
]
}