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{
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{
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"structure_string": "Ba1 Pt1 O3\n1.0\n4.114336 -0.000000 0.000000\n-0.000000 4.114336 -0.000000\n0.000000 -0.000000 4.114336\nBa Pt O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Ba2 Ti4 P8 O28\n1.0\n7.433082 0.039353 1.191646\n-0.068884 7.432867 1.191646\n0.003705 0.003760 9.824146\nBa Ti P O\n2 4 8 28\ndirect\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.444921 0.555079 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.555080 0.444921 0.750001 Ti\n0.823699 0.735327 0.299162 P\n0.735328 0.823699 0.799162 P\n0.264673 0.176301 0.200839 P\n0.631132 0.252609 0.061324 P\n0.252610 0.631132 0.561324 P\n0.368869 0.747391 0.938677 P\n0.747391 0.368868 0.438677 P\n0.176301 0.264673 0.700839 P\n0.560763 0.369485 0.393139 O\n0.128922 0.477657 0.663780 O\n0.522344 0.871079 0.836222 O\n0.842194 0.193628 0.412064 O\n0.806372 0.157806 0.087937 O\n0.157807 0.806372 0.587937 O\n0.193629 0.842194 0.912064 O\n0.951653 0.787792 0.162638 O\n0.369486 0.560763 0.893139 O\n0.212208 0.048348 0.337363 O\n0.048348 0.212208 0.837363 O\n0.787793 0.951652 0.662638 O\n0.622231 0.745717 0.290562 O\n0.254283 0.377769 0.209439 O\n0.377770 0.254283 0.709440 O\n0.745718 0.622231 0.790562 O\n0.860961 0.829557 0.417659 O\n0.170443 0.139039 0.082342 O\n0.139040 0.170443 0.582342 O\n0.829558 0.860961 0.917659 O\n0.871079 0.522343 0.336221 O\n0.477657 0.128921 0.163780 O\n0.399476 0.737302 0.089328 O\n0.262698 0.600524 0.410672 O\n0.600525 0.262698 0.910673 O\n0.737303 0.399476 0.589329 O\n0.439237 0.630515 0.606862 O\n0.630515 0.439237 0.106862 O\n",
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{
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{
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"created_at": "2022-09-04T14:36:05.216715Z",
"updated_at": "2022-09-04T14:36:05.216749Z",
"structure_string": "Ba8 Ti4 Pt2 O20\n1.0\n5.816645 0.000000 -0.000000\n-2.908323 6.754937 -0.000000\n0.000000 -0.000000 13.187861\nBa Ti Pt O\n8 4 2 20\ndirect\n0.530601 0.061202 0.140670 Ba\n0.765637 0.531271 0.892407 Ba\n0.265636 0.531271 0.607593 Ba\n0.969401 0.938799 0.640670 Ba\n0.030601 0.061202 0.359330 Ba\n0.734365 0.468729 0.392407 Ba\n0.469400 0.938799 0.859330 Ba\n0.234365 0.468729 0.107593 Ba\n0.136802 0.273604 0.844520 Ti\n0.363199 0.726397 0.344520 Ti\n0.863199 0.726397 0.155480 Ti\n0.636802 0.273604 0.655480 Ti\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.229585 0.459170 0.347384 O\n0.384511 0.221039 0.537956 O\n0.884511 0.221039 0.962044 O\n0.770416 0.540831 0.652616 O\n0.836529 0.221039 0.537956 O\n0.336528 0.221039 0.962044 O\n0.627504 0.755006 0.250000 O\n0.535535 0.071070 0.347898 O\n0.615490 0.778962 0.462044 O\n0.163473 0.778962 0.462044 O\n0.964466 0.928930 0.847898 O\n0.729586 0.459170 0.152616 O\n0.372498 0.244995 0.750000 O\n0.872498 0.244995 0.750000 O\n0.663473 0.778962 0.037956 O\n0.035535 0.071070 0.152102 O\n0.270416 0.540831 0.847383 O\n0.464466 0.928930 0.652102 O\n0.127503 0.755006 0.250000 O\n0.115490 0.778962 0.037956 O\n",
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"structure_string": "Ba1 Pu1 O3\n1.0\n4.404086 -0.000000 -0.000000\n0.000000 4.404086 -0.000000\n0.000000 0.000000 4.404086\nBa Pu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Pu\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Ba4 V2 P4 O18\n1.0\n5.501643 0.000000 0.000000\n-2.750822 8.309819 -3.058921\n0.000000 -0.033364 9.495075\nBa V P O\n4 2 4 18\ndirect\n0.709515 0.324322 0.576674 Ba\n0.346775 0.675674 0.923321 Ba\n0.671100 0.324326 0.076679 Ba\n0.385193 0.675679 0.423326 Ba\n0.963660 0.000000 0.000000 V\n0.092695 0.000000 0.500000 V\n0.190314 0.261454 0.324812 P\n0.865993 0.738539 0.175185 P\n0.127454 0.261461 0.824815 P\n0.928860 0.738546 0.675188 P\n0.145387 0.208297 0.466267 O\n0.080865 0.617898 0.647825 O\n0.462967 0.382103 0.352175 O\n0.407923 0.338659 0.808248 O\n0.937092 0.791704 0.533732 O\n0.184203 0.110360 0.185499 O\n0.662416 0.000000 0.000000 O\n0.982521 0.110354 0.685501 O\n0.119266 0.208300 0.966266 O\n0.648379 0.661397 0.691761 O\n0.872167 0.889646 0.314499 O\n0.069264 0.661342 0.191751 O\n0.393943 0.000000 0.500000 O\n0.910966 0.791701 0.033734 O\n0.975385 0.382074 0.852171 O\n0.073844 0.889641 0.814501 O\n0.986982 0.338604 0.308239 O\n0.593312 0.617926 0.147829 O\n",
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{
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"structure_string": "Ba1 V2 P4 O14\n1.0\n6.211212 0.015874 0.002258\n-1.725002 6.053660 0.014321\n-1.574678 -1.343510 7.607859\nBa V P O\n1 2 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.378694 0.695191 0.225943 V\n0.621305 0.304809 0.774057 V\n0.180342 0.464293 0.805291 P\n0.481149 0.247845 0.335693 P\n0.819657 0.535707 0.194710 P\n0.518851 0.752154 0.664307 P\n0.328957 0.307115 0.844476 O\n0.258688 0.598830 0.654236 O\n0.532991 0.769809 0.477399 O\n0.671042 0.692884 0.155524 O\n0.685173 0.635055 0.758724 O\n0.467009 0.230191 0.522602 O\n0.932069 0.318831 0.732296 O\n0.565430 0.976087 0.783349 O\n0.067930 0.681169 0.267705 O\n0.213760 0.642769 0.964731 O\n0.434569 0.023912 0.216651 O\n0.786239 0.357230 0.035269 O\n0.741311 0.401170 0.345764 O\n0.314827 0.364945 0.241276 O\n",
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"created_at": "2022-09-04T14:37:04.515349Z",
"updated_at": "2022-09-04T14:37:04.515382Z",
"structure_string": "Ba2 Zn2 P4 O14\n1.0\n5.363478 0.007016 0.036530\n-0.518990 7.313214 -0.013344\n-0.368040 -1.676956 7.434417\nBa Zn P O\n2 2 4 14\ndirect\n0.794336 0.725869 0.570759 Ba\n0.205665 0.274131 0.429242 Ba\n0.793861 0.888406 0.107544 Zn\n0.206139 0.111593 0.892457 Zn\n0.705589 0.316034 0.099313 P\n0.294411 0.683965 0.900688 P\n0.292379 0.769405 0.288506 P\n0.707621 0.230594 0.711495 P\n0.061254 0.885438 0.299575 O\n0.938747 0.114561 0.700426 O\n0.535343 0.896265 0.299600 O\n0.464658 0.103735 0.700401 O\n0.268951 0.625801 0.093268 O\n0.731049 0.374199 0.906733 O\n0.567092 0.765300 0.897904 O\n0.291958 0.652829 0.430360 O\n0.432908 0.234700 0.102097 O\n0.111271 0.841282 0.904034 O\n0.218055 0.513206 0.756526 O\n0.781946 0.486794 0.243475 O\n0.708042 0.347171 0.569641 O\n0.888730 0.158718 0.095967 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"P",
"O"
],
"chemical_system": "Ba-O-P-Zn",
"density": 4.289372607207274,
"density_atomic": 0.07543372936439384,
"volume": 291.6467233606565,
"volume_molar": 7.983352819412062,
"formula_full": "Ba2 Zn2 P4 O14",
"formula_reduced": "BaZnP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.080604715454545,
"spacegroup": 2
}
]
}