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{
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{
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{
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"created_at": "2022-09-04T14:47:24.748451Z",
"structure_string": "Li2 H6 Pt1 O6\n1.0\n2.777334 -4.810483 0.000000\n2.777334 4.810483 0.000000\n0.000000 0.000000 4.524383\nLi H Pt O\n2 6 1 6\ndirect\n0.666667 0.333333 0.000000 Li\n0.333333 0.666667 0.000000 Li\n0.302442 0.302442 0.438321 H\n0.697558 0.697558 0.561679 H\n0.697558 0.000000 0.438321 H\n0.302442 0.000000 0.561679 H\n0.000000 0.697558 0.438321 H\n0.000000 0.302442 0.561679 H\n0.000000 0.000000 0.000000 Pt\n0.319857 0.319857 0.223527 O\n0.680143 0.680143 0.776473 O\n0.680143 0.000000 0.223527 O\n0.319857 0.000000 0.776473 O\n0.000000 0.680143 0.223527 O\n0.000000 0.319857 0.776473 O\n",
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{
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"structure_string": "Y4 Nb8 N4 O20\n1.0\n5.288143 0.000000 0.000000\n0.025370 5.935107 0.000000\n0.058994 0.076448 15.008352\nY Nb N O\n4 8 4 20\ndirect\n0.250452 0.702380 0.003869 Y\n0.759517 0.296871 0.000227 Y\n0.760851 0.790346 0.497009 Y\n0.253802 0.200433 0.501294 Y\n0.714976 0.823380 0.169371 Nb\n0.233723 0.176933 0.170539 Nb\n0.228659 0.682438 0.330045 Nb\n0.746681 0.322074 0.338822 Nb\n0.268219 0.675301 0.667904 Nb\n0.783089 0.303786 0.664255 Nb\n0.766084 0.821983 0.832897 Nb\n0.282153 0.192889 0.836991 Nb\n0.397878 0.874702 0.239923 N\n0.031552 0.416856 0.401668 N\n0.897487 0.101091 0.583390 N\n0.397366 0.392461 0.918228 N\n0.103441 0.390240 0.085627 O\n0.606114 0.614422 0.083457 O\n0.023053 0.927333 0.096304 O\n0.532035 0.090617 0.095678 O\n0.901558 0.130899 0.242823 O\n0.394542 0.374746 0.253206 O\n0.902186 0.634636 0.253976 O\n0.533455 0.584777 0.398130 O\n0.106174 0.890578 0.414911 O\n0.601455 0.106536 0.417040 O\n0.398514 0.874367 0.582074 O\n0.966295 0.582365 0.599671 O\n0.465273 0.411688 0.601685 O\n0.584108 0.640837 0.746809 O\n0.103053 0.372843 0.742363 O\n0.083762 0.856502 0.753909 O\n0.601689 0.123740 0.758367 O\n0.463345 0.912634 0.902083 O\n0.960461 0.086243 0.897726 O\n0.896996 0.620071 0.917730 O\n",
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{
"id": "mp-568896",
"created_at": "2022-09-04T14:42:58.010076Z",
"structure_string": "La3 Al9 Br36\n1.0\n5.378908 -9.316543 0.000000\n5.378908 9.316543 0.000000\n0.000000 0.000000 19.128221\nLa Al Br\n3 9 36\ndirect\n0.000000 0.729351 0.666667 La\n0.270649 0.270649 0.000000 La\n0.729351 0.000000 0.333333 La\n0.368372 0.671198 0.053743 Al\n0.671198 0.368372 0.946257 Al\n0.328802 0.697174 0.387076 Al\n0.900118 0.900118 0.500000 Al\n0.697174 0.328802 0.612924 Al\n0.099882 0.000000 0.833333 Al\n0.302826 0.631628 0.720410 Al\n0.631628 0.302826 0.279590 Al\n0.000000 0.099882 0.166667 Al\n0.861088 0.577532 0.984074 Br\n0.422468 0.283556 0.317407 Br\n0.205752 0.970770 0.933921 Br\n0.083599 0.584764 0.777322 Br\n0.577532 0.861088 0.015926 Br\n0.495267 0.774263 0.788444 Br\n0.498835 0.415236 0.889345 Br\n0.278996 0.504733 0.455111 Br\n0.501165 0.916401 0.443988 Br\n0.794248 0.765018 0.399412 Br\n0.584764 0.083599 0.222678 Br\n0.766158 0.290484 0.376312 Br\n0.475674 0.709516 0.290355 Br\n0.290484 0.766158 0.623688 Br\n0.234982 0.029230 0.732746 Br\n0.721004 0.225737 0.878222 Br\n0.765018 0.794248 0.600588 Br\n0.803566 0.878606 0.196934 Br\n0.924960 0.121394 0.469733 Br\n0.504733 0.278996 0.544889 Br\n0.716444 0.138912 0.650740 Br\n0.709516 0.475674 0.709645 Br\n0.774263 0.495267 0.211556 Br\n0.970770 0.205752 0.066079 Br\n0.415236 0.498835 0.110655 Br\n0.196434 0.075040 0.136400 Br\n0.916401 0.501165 0.556012 Br\n0.075040 0.196434 0.863600 Br\n0.138912 0.716444 0.349260 Br\n0.878606 0.803566 0.803066 Br\n0.121394 0.924960 0.530267 Br\n0.029230 0.234982 0.267254 Br\n0.283556 0.422468 0.682593 Br\n0.233842 0.524326 0.957021 Br\n0.225737 0.721004 0.121778 Br\n0.524326 0.233842 0.042979 Br\n",
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{
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"created_at": "2022-09-04T14:40:31.045347Z",
"structure_string": "U4 As4 H36 O40\n1.0\n7.166542 0.000000 0.000000\n0.009527 7.237547 0.000000\n0.056679 0.002300 17.723641\nU As H O\n4 4 36 40\ndirect\n0.748359 0.252287 0.554125 U\n0.251641 0.747713 0.445875 U\n0.248665 0.751472 0.945428 U\n0.751335 0.248528 0.054572 U\n0.251072 0.250246 0.498769 As\n0.748928 0.749754 0.501231 As\n0.250852 0.248885 0.997541 As\n0.749148 0.751115 0.002459 As\n0.048075 0.730496 0.688348 H\n0.951925 0.269504 0.311652 H\n0.948446 0.234994 0.811914 H\n0.051554 0.765006 0.188086 H\n0.367560 0.584742 0.689506 H\n0.632440 0.415258 0.310494 H\n0.621853 0.093849 0.809306 H\n0.378147 0.906151 0.190694 H\n0.195063 0.001086 0.697563 H\n0.804937 0.998914 0.302437 H\n0.801263 0.496146 0.805257 H\n0.198737 0.503854 0.194743 H\n0.925231 0.876755 0.644152 H\n0.074769 0.123245 0.355848 H\n0.057430 0.386779 0.860352 H\n0.942570 0.613221 0.139648 H\n0.565949 0.621234 0.641074 H\n0.434051 0.378766 0.358926 H\n0.426117 0.122385 0.858791 H\n0.573883 0.877615 0.141209 H\n0.347606 0.121843 0.650087 H\n0.652394 0.878157 0.349913 H\n0.645688 0.616831 0.849733 H\n0.354312 0.383169 0.150267 H\n0.135461 0.436919 0.643808 H\n0.864539 0.563081 0.356192 H\n0.857458 0.940282 0.858818 H\n0.142542 0.059718 0.141182 H\n0.583218 0.608901 0.738505 H\n0.416782 0.391099 0.261495 H\n0.403624 0.119457 0.760066 H\n0.596376 0.880543 0.239934 H\n0.114859 0.441431 0.733638 H\n0.885141 0.558569 0.266362 H\n0.879146 0.939772 0.769891 H\n0.120854 0.060228 0.230109 H\n0.749743 0.253462 0.656506 O\n0.250257 0.746538 0.343494 O\n0.249212 0.748105 0.843391 O\n0.750788 0.251895 0.156609 O\n0.254040 0.742607 0.548090 O\n0.745960 0.257393 0.451910 O\n0.746042 0.243073 0.952324 O\n0.253958 0.756927 0.047676 O\n0.795429 0.936330 0.557933 O\n0.204571 0.063670 0.442067 O\n0.193392 0.436024 0.942705 O\n0.806608 0.563976 0.057295 O\n0.692927 0.570141 0.560951 O\n0.307073 0.429859 0.439049 O\n0.303544 0.070071 0.936706 O\n0.696456 0.929929 0.063294 O\n0.430804 0.204962 0.560311 O\n0.569196 0.795038 0.439689 O\n0.565633 0.701970 0.943501 O\n0.434367 0.298030 0.056499 O\n0.064680 0.306090 0.555544 O\n0.935320 0.693910 0.444456 O\n0.931136 0.810598 0.943889 O\n0.068864 0.189402 0.056111 O\n0.998806 0.858955 0.690794 O\n0.001194 0.141045 0.309206 O\n0.994049 0.364766 0.811393 O\n0.005951 0.635234 0.188607 O\n0.497949 0.644939 0.689501 O\n0.502051 0.355061 0.310499 O\n0.491284 0.151175 0.809910 O\n0.508716 0.848825 0.190090 O\n0.291439 0.100841 0.700414 O\n0.708561 0.899159 0.299586 O\n0.693044 0.583080 0.799504 O\n0.306956 0.416920 0.200496 O\n0.162599 0.512342 0.688835 O\n0.837401 0.487658 0.311165 O\n0.831292 0.014879 0.813300 O\n0.168708 0.985121 0.186700 O\n",
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{
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{
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"structure_string": "Y4 Nb8 N4 O20\n1.0\n5.305677 0.000000 0.000000\n0.027730 5.796681 0.000000\n0.072565 0.071395 15.028038\nY Nb N O\n4 8 4 20\ndirect\n0.252232 0.726275 0.002037 Y\n0.756308 0.286425 0.002252 Y\n0.754538 0.760081 0.499366 Y\n0.255894 0.211984 0.501309 Y\n0.689301 0.823928 0.170287 Nb\n0.205497 0.186092 0.169106 Nb\n0.202087 0.686753 0.330856 Nb\n0.720418 0.316708 0.340985 Nb\n0.290491 0.684225 0.672595 Nb\n0.804253 0.302697 0.665064 Nb\n0.804329 0.814614 0.829879 Nb\n0.301138 0.191961 0.839667 Nb\n0.371671 0.875050 0.239459 N\n0.995025 0.425030 0.406408 N\n0.105600 0.866779 0.752886 N\n0.408925 0.406514 0.917916 N\n0.090410 0.414084 0.087361 O\n0.591378 0.604622 0.085829 O\n0.982856 0.947209 0.092224 O\n0.489012 0.080977 0.090863 O\n0.873457 0.135501 0.241208 O\n0.367826 0.374007 0.256199 O\n0.876049 0.638163 0.256668 O\n0.496258 0.570413 0.403154 O\n0.087821 0.902103 0.415700 O\n0.589345 0.088398 0.418417 O\n0.413715 0.887969 0.582198 O\n0.915627 0.081769 0.583668 O\n0.011047 0.558061 0.594040 O\n0.522856 0.414095 0.592295 O\n0.619367 0.626375 0.741529 O\n0.125659 0.368512 0.738840 O\n0.628054 0.132796 0.757081 O\n0.496574 0.923877 0.902066 O\n0.990277 0.080105 0.903896 O\n0.914704 0.605845 0.916687 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Y",
"Nb",
"N",
"O"
],
"chemical_system": "N-Nb-O-Y",
"density": 5.298903513523191,
"density_atomic": 0.07788969579521944,
"volume": 462.1920734502283,
"volume_molar": 7.731627012426483,
"formula_full": "Y4 Nb8 N4 O20",
"formula_reduced": "YNb2NO5",
"formula_anonymous": "ABC2D5",
"energy": -345.61102988000005,
"energy_per_atom": -9.600306385555557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.42702988,
"band_gap": 2.5304,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.289000Z",
"spacegroup": 1
}
]
}