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{
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"structure_string": "Li3 V1 Cr1 P2 O8 F2\n1.0\n5.243244 -0.006693 0.046216\n-0.657727 5.214247 0.000004\n-2.272763 -2.330184 6.489969\nLi V Cr P O F\n3 1 1 2 8 2\ndirect\n0.759650 0.418728 0.850724 Li\n0.499381 0.002964 0.501076 Li\n0.240159 0.585483 0.151338 Li\n-0.000409 0.001898 0.000727 V\n0.999363 0.001817 0.500717 Cr\n0.671724 0.372079 0.242699 P\n0.327394 0.631672 0.758727 P\n0.119167 0.648852 0.873912 O\n0.260866 0.783314 0.601836 O\n0.320835 0.327484 0.650282 O\n0.623489 0.748687 0.916075 O\n0.738107 0.220510 0.399650 O\n0.678100 0.676218 0.351054 O\n0.880154 0.354954 0.127692 O\n0.375701 0.254989 0.085254 O\n0.842573 0.080449 0.733893 F\n0.156404 0.923497 0.267626 F\n",
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{
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"structure_string": "Li1 V1 Fe1 P2 O8 F2\n1.0\n4.796747 -0.295323 1.646984\n-0.942251 4.941394 1.661357\n0.075451 -0.136365 7.350992\nLi V Fe P O F\n1 1 1 2 8 2\ndirect\n0.756391 0.388236 0.173680 Li\n0.002894 0.001450 0.994801 V\n0.000496 -0.006365 0.506123 Fe\n0.675029 0.365865 0.759459 P\n0.319279 0.637202 0.240754 P\n0.355182 0.214793 0.917218 O\n0.759988 0.237051 0.594753 O\n0.682744 0.666513 0.674430 O\n0.107018 0.665829 0.128569 O\n0.854209 0.316748 -0.102470 O\n0.327655 0.337392 0.326342 O\n0.252512 0.776649 0.399297 O\n0.636975 0.774817 0.077120 O\n0.871895 0.062065 0.257070 F\n0.127542 0.946336 0.741441 F\n",
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"structure_string": "Na2 Al2 B2 P4 H6 O20\n1.0\n4.001468 5.214294 -0.002673\n-4.001468 5.214294 -0.002673\n0.000000 4.126659 8.072413\nNa Al B P H O\n2 2 2 4 6 20\ndirect\n0.135133 0.864866 0.250000 Na\n0.864866 0.135134 0.750000 Na\n-0.000000 0.500000 0.000000 Al\n0.500000 -0.000000 0.500000 Al\n0.530917 0.469082 0.250000 B\n0.469082 0.530917 0.750000 B\n0.289867 0.156529 0.819333 P\n0.843470 0.710132 0.680667 P\n0.156529 0.289867 0.319334 P\n0.710132 0.843470 0.180667 P\n-0.000000 0.500000 0.500000 H\n0.314005 0.676276 0.565538 H\n0.676276 0.314004 0.065538 H\n0.685995 0.323723 0.434462 H\n0.323723 0.685995 0.934462 H\n0.500000 -0.000000 0.000000 H\n0.635303 0.042467 0.043492 O\n0.957532 0.364696 0.456508 O\n0.364696 0.957532 0.956508 O\n0.042467 0.635303 0.543492 O\n0.933291 0.715287 0.108885 O\n0.284712 0.066708 0.391116 O\n0.066708 0.284712 0.891115 O\n0.715287 0.933291 0.608885 O\n0.078805 0.274495 0.184841 O\n0.274495 0.078805 0.684841 O\n0.921195 0.725504 0.815160 O\n0.528204 0.689193 0.256572 O\n0.310806 0.471795 0.243428 O\n0.689193 0.528204 0.756572 O\n0.432700 0.700661 0.597640 O\n0.299339 0.567299 0.902360 O\n0.567299 0.299338 0.402360 O\n0.700661 0.432700 0.097641 O\n0.725504 0.921194 0.315160 O\n0.471795 0.310806 0.743428 O\n",
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{
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"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335746 4.335746 4.469791\n4.335746 -4.335746 4.469791\n4.335746 4.335746 -4.469791\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.971967 0.014818 0.349074 Na\n0.665745 0.622893 0.650927 Na\n0.377107 0.028033 0.042851 Na\n0.985183 0.334256 0.957150 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.490437 0.250317 0.732035 Si\n0.518283 0.758403 0.267966 Si\n0.749683 0.481717 0.240119 Si\n0.241597 0.509564 0.759882 Si\n0.000000 0.000000 0.000000 Cl\n0.306178 0.589240 0.017800 O\n0.410760 0.428560 0.716938 O\n0.003076 0.309699 0.610824 O\n0.690302 0.301125 0.693378 O\n0.607747 0.996924 0.306623 O\n0.282834 0.009917 0.566545 O\n0.443372 0.716290 0.433456 O\n0.283710 0.717167 0.727083 O\n0.990083 0.556628 0.272918 O\n0.711622 0.693822 0.283063 O\n0.571441 0.288379 0.982201 O\n0.698875 0.392253 0.389177 O\n",
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{
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"created_at": "2022-09-04T14:35:50.643442Z",
"updated_at": "2022-09-04T14:35:50.643466Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335712 4.335713 4.469798\n4.335712 -4.335713 4.469798\n4.335713 4.335712 -4.469798\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.985182 0.028049 0.650940 Na\n0.377108 0.334241 0.349059 Na\n0.971951 0.622892 0.957134 Na\n0.665759 0.014818 0.042866 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.749680 0.509571 0.267977 Si\n0.241594 0.481702 0.732022 Si\n0.518297 0.250320 0.759891 Si\n0.490429 0.758406 0.240109 Si\n0.000000 0.000000 0.000000 Cl\n0.410750 0.693817 0.982185 O\n0.571434 0.589250 0.283067 O\n0.690292 0.996926 0.389168 O\n0.698877 0.309709 0.306634 O\n0.003074 0.392242 0.693365 O\n0.990084 0.717176 0.433470 O\n0.283706 0.556613 0.566529 O\n0.282824 0.716294 0.272907 O\n0.443387 0.009916 0.727093 O\n0.306183 0.288367 0.716933 O\n0.711633 0.428566 0.017815 O\n0.607758 0.301123 0.610831 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Na",
"Be",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Be-Cl-Na-O-Si",
"density": 2.3109221885614035,
"density_atomic": 0.06843196247751761,
"volume": 336.10025443236907,
"volume_molar": 8.800187137667567,
"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
"formula_anonymous": "ABCD4E4F12",
"energy_above_hull": 2.2185215377173915,
"spacegroup": 82
},
{
"id": "jvasp-61639",
"created_at": "2022-09-04T14:36:20.598817Z",
"updated_at": "2022-09-04T14:36:20.598851Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335711 4.335711 4.469813\n4.335711 -4.335711 4.469813\n4.335711 4.335711 -4.469813\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.971951 0.014798 0.349043 Na\n0.665754 0.622908 0.650956 Na\n0.377092 0.028048 0.042847 Na\n0.985201 0.334245 0.957153 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.490430 0.250311 0.732030 Si\n0.518281 0.758399 0.267970 Si\n0.749688 0.481718 0.240119 Si\n0.241600 0.509570 0.759881 Si\n0.000000 0.000000 0.000000 Cl\n0.306175 0.589239 0.017803 O\n0.410761 0.428563 0.716936 O\n0.003079 0.309708 0.610815 O\n0.690292 0.301109 0.693371 O\n0.607736 0.996921 0.306629 O\n0.282815 0.009914 0.566530 O\n0.443384 0.716285 0.433470 O\n0.283715 0.717184 0.727098 O\n0.990085 0.556616 0.272901 O\n0.711627 0.693824 0.283064 O\n0.571436 0.288373 0.982197 O\n0.698891 0.392263 0.389184 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Na",
"Be",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Be-Cl-Na-O-Si",
"density": 2.3109160324513223,
"density_atomic": 0.06843178018029611,
"volume": 336.10114977868864,
"volume_molar": 8.800210580717852,
"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
"formula_anonymous": "ABCD4E4F12",
"energy_above_hull": 2.2185215377173915,
"spacegroup": 82
}
]
}