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{
"id": "jvasp-26813",
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"structure_string": "Na1 Zr2 Fe1 F11\n1.0\n5.340992 0.014318 2.029022\n1.010698 5.244510 2.029022\n0.002353 0.001948 7.849986\nNa Zr Fe F\n1 2 1 11\ndirect\n0.000000 0.000000 0.000000 Na\n0.505337 0.505338 0.764981 Zr\n0.494663 0.494663 0.235019 Zr\n-0.000000 0.000000 0.500000 Fe\n0.812242 0.223265 0.689107 F\n0.776736 0.187758 0.310893 F\n0.187758 0.776736 0.310893 F\n0.223264 0.812243 0.689107 F\n0.500000 0.500000 0.500000 F\n0.328601 0.671399 -0.000000 F\n0.671399 0.328601 -0.000000 F\n0.247094 0.247095 0.348628 F\n0.752905 0.752906 0.651372 F\n0.266243 0.266244 0.891918 F\n0.733756 0.733756 0.108081 F\n",
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{
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"updated_at": "2022-09-04T14:38:14.010648Z",
"structure_string": "Na1 Zr2 Ni1 F11\n1.0\n5.291807 0.016576 2.012857\n1.011442 5.194274 2.012857\n-0.002169 -0.001792 7.803137\nNa Zr Ni F\n1 2 1 11\ndirect\n0.000000 0.000000 0.000000 Na\n0.508209 0.508210 0.762596 Zr\n0.491791 0.491791 0.237406 Zr\n-0.000000 0.000000 0.500000 Ni\n0.817974 0.221401 0.684935 F\n0.778600 0.182027 0.315066 F\n0.182026 0.778599 0.315067 F\n0.221400 0.817974 0.684935 F\n0.500000 0.500000 0.500001 F\n0.326976 0.673023 0.000000 F\n0.673024 0.326977 0.000000 F\n0.243131 0.243132 0.348703 F\n0.756868 0.756869 0.651298 F\n0.267552 0.267552 0.890772 F\n0.732448 0.732448 0.109229 F\n",
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{
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"updated_at": "2022-09-04T14:37:38.452156Z",
"structure_string": "Na16 Zr8 Si8 O40\n1.0\n0.000000 13.764410 -0.006191\n5.492519 0.000000 0.000000\n0.000000 -6.819053 -12.161340\nNa Zr Si O\n16 8 8 40\ndirect\n0.852000 0.266538 0.921673 Na\n0.649177 0.759148 0.319096 Na\n0.648000 0.766538 0.078327 Na\n0.567992 0.266673 0.419921 Na\n0.148000 0.733462 0.078327 Na\n0.149177 0.740852 0.319096 Na\n0.067992 0.233327 0.419921 Na\n0.432008 0.733327 0.580079 Na\n0.671610 0.736685 0.820256 Na\n0.850823 0.259148 0.680903 Na\n0.350823 0.240852 0.680904 Na\n0.171610 0.763315 0.820256 Na\n0.932008 0.766673 0.580079 Na\n0.828390 0.236685 0.179744 Na\n0.328390 0.263315 0.179744 Na\n0.352000 0.233462 0.921673 Na\n0.372305 0.764756 0.064839 Zr\n0.192903 0.761690 0.564694 Zr\n0.307097 0.261690 0.435306 Zr\n0.627695 0.235245 0.935161 Zr\n0.692903 0.738310 0.564694 Zr\n0.872305 0.735245 0.064839 Zr\n0.127695 0.264756 0.935161 Zr\n0.807097 0.238310 0.435306 Zr\n0.408146 0.777127 0.340115 Si\n0.066921 0.219544 0.159471 Si\n0.933079 0.780456 0.840529 Si\n0.091855 0.277127 0.659885 Si\n0.591855 0.222873 0.659885 Si\n0.908146 0.722873 0.340114 Si\n0.566921 0.280456 0.159471 Si\n0.433079 0.719544 0.840529 Si\n0.149912 0.251486 0.292399 O\n0.889112 0.430586 0.356959 O\n0.658320 0.399645 0.616751 O\n0.734557 0.035308 0.507768 O\n0.370139 0.801478 0.910210 O\n0.158320 0.100355 0.616751 O\n0.140183 0.219779 0.791428 O\n0.870139 0.698522 0.910210 O\n0.765443 0.535308 0.492232 O\n0.841680 0.899645 0.383249 O\n0.234557 0.464692 0.507768 O\n0.389112 0.069414 0.356959 O\n0.859817 0.780221 0.208572 O\n0.610888 0.930586 0.643041 O\n0.270517 0.473938 0.001469 O\n0.359817 0.719779 0.208572 O\n0.958009 0.213054 0.589730 O\n0.969272 0.072057 0.864336 O\n0.265443 0.964692 0.492232 O\n0.541991 0.713054 0.410269 O\n0.469272 0.427943 0.864336 O\n0.350088 0.751486 0.707601 O\n0.850088 0.748514 0.707601 O\n0.110888 0.569414 0.643041 O\n0.030728 0.927943 0.135664 O\n0.958573 0.396886 0.122941 O\n0.629861 0.198522 0.089790 O\n0.041991 0.786946 0.410270 O\n0.458009 0.286946 0.589730 O\n0.341680 0.600355 0.383249 O\n0.541427 0.896886 0.877059 O\n0.041427 0.603114 0.877059 O\n0.229483 0.973938 0.998531 O\n0.649912 0.248514 0.292399 O\n0.129861 0.301478 0.089790 O\n0.530728 0.572057 0.135664 O\n0.770517 0.026062 0.001469 O\n0.458574 0.103114 0.122941 O\n0.729483 0.526062 0.998531 O\n0.640183 0.280221 0.791428 O\n",
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"created_at": "2022-09-04T14:37:32.344630Z",
"updated_at": "2022-09-04T14:37:32.344661Z",
"structure_string": "Na4 Zr2 Si8 O22\n1.0\n7.487252 -0.021516 1.008284\n0.553374 7.466805 1.008284\n0.005744 0.005319 8.624547\nNa Zr Si O\n4 2 8 22\ndirect\n0.073526 0.926474 0.250000 Na\n0.926472 0.073527 0.750000 Na\n0.391318 0.608682 0.250000 Na\n0.608681 0.391318 0.750000 Na\n0.500000 -0.000000 -0.000000 Zr\n-0.000001 0.500000 0.500000 Zr\n0.804122 0.663526 0.139472 Si\n0.336473 0.195878 0.360527 Si\n0.733598 0.166400 0.429087 Si\n0.166400 0.733599 0.929087 Si\n0.266401 0.833600 0.570913 Si\n0.195877 0.336474 0.860527 Si\n0.833599 0.266401 0.070913 Si\n0.663525 0.804123 0.639473 Si\n0.755696 0.956361 0.504521 O\n0.245713 0.526090 0.917934 O\n0.473910 0.754286 0.582066 O\n0.043639 0.244303 0.995479 O\n0.204728 0.376194 0.351666 O\n0.840049 0.159951 0.250000 O\n0.623805 0.795272 0.148334 O\n0.795271 0.623806 0.648334 O\n0.376194 0.204728 0.851666 O\n0.108830 0.376343 0.697003 O\n0.623656 0.891170 0.802996 O\n0.891169 0.623657 0.302996 O\n0.244303 0.043639 0.495479 O\n0.376343 0.108830 0.197003 O\n0.715901 0.172887 0.965508 O\n0.172887 0.715903 0.465507 O\n0.284097 0.827113 0.034492 O\n0.754286 0.473910 0.082066 O\n0.526089 0.245714 0.417934 O\n0.159950 0.840050 0.750000 O\n0.827112 0.284098 0.534492 O\n0.956360 0.755697 0.004520 O\n",
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{
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"structure_string": "Na6 Zr2 Si4 O17\n1.0\n5.352367 0.030409 0.059377\n2.515399 4.724567 0.059377\n-0.058333 -0.035254 14.044758\nNa Zr Si O\n6 2 4 17\ndirect\n0.176911 0.176911 0.111254 Na\n0.823090 0.823091 0.888746 Na\n0.500720 0.500721 0.244004 Na\n0.499281 0.499282 0.755997 Na\n0.817187 0.817188 0.385415 Na\n0.182813 0.182814 0.614585 Na\n0.500000 0.500001 0.000000 Zr\n0.500000 0.500001 0.500000 Zr\n0.153666 0.153667 0.877374 Si\n0.846334 0.846335 0.122627 Si\n0.836952 0.836953 0.629519 Si\n0.163049 0.163049 0.370481 Si\n0.295472 0.295472 0.449083 O\n0.284825 0.284826 0.956221 O\n0.715175 0.715176 0.043779 O\n0.679648 0.188798 0.616778 O\n0.188797 0.679649 0.616778 O\n0.320353 0.811204 0.383222 O\n0.811203 0.320353 0.383222 O\n0.711085 0.190430 0.105578 O\n0.235367 0.235367 0.264080 O\n0.809571 0.288917 0.894423 O\n0.288916 0.809572 0.894423 O\n0.190430 0.711085 0.105578 O\n0.704529 0.704530 0.550917 O\n0.225249 0.225250 0.770032 O\n0.774751 0.774752 0.229969 O\n0.764633 0.764635 0.735920 O\n0.000000 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:07.677070Z",
"updated_at": "2022-09-04T14:38:07.677080Z",
"structure_string": "Nb2 As2 P2 Cl26\n1.0\n9.294708 0.122786 0.000000\n-4.088701 8.348006 -0.000000\n0.000000 0.000000 11.413485\nNb As P Cl\n2 2 2 26\ndirect\n0.789744 0.210256 0.501994 Nb\n0.210256 0.789744 0.001994 Nb\n0.452395 0.547606 0.852869 As\n0.547606 0.452395 0.352869 As\n0.864998 0.135003 0.036505 P\n0.135003 0.864998 0.536505 P\n0.089179 0.910822 0.876255 Cl\n0.977483 0.682025 0.118682 Cl\n0.916637 0.761142 0.596821 Cl\n0.083363 0.238859 0.096820 Cl\n0.334187 0.665814 0.121477 Cl\n0.132304 0.867697 0.364931 Cl\n0.103966 0.555384 0.879298 Cl\n0.665814 0.334187 0.621477 Cl\n0.896034 0.444616 0.379298 Cl\n0.625457 0.713459 0.369844 Cl\n0.713459 0.625457 0.869844 Cl\n0.444616 0.896035 0.879298 Cl\n0.761142 0.916637 0.096820 Cl\n0.444622 0.555379 0.656735 Cl\n0.910822 0.089179 0.376254 Cl\n0.682025 0.977483 0.618682 Cl\n0.317976 0.022518 0.118682 Cl\n0.374544 0.286542 0.869844 Cl\n0.745961 0.254039 0.087950 Cl\n0.238859 0.083363 0.596821 Cl\n0.022518 0.317976 0.618682 Cl\n0.555378 0.444622 0.156735 Cl\n0.254039 0.745962 0.587950 Cl\n0.286542 0.374544 0.369844 Cl\n0.867696 0.132304 0.864931 Cl\n0.555384 0.103966 0.379298 Cl\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Nb",
"As",
"P",
"Cl"
],
"chemical_system": "As-Cl-Nb-P",
"density": 2.457999550347711,
"density_atomic": 0.03590147526508965,
"volume": 891.3282744989754,
"volume_molar": 16.774076038752337,
"formula_full": "Nb2 As2 P2 Cl26",
"formula_reduced": "NbAsPCl13",
"formula_anonymous": "ABCD13",
"energy_above_hull": 0.8868030954687499,
"spacegroup": 36
}
]
}