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{
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"structure_string": "Li4 V2 Fe2 P4 O16\n1.0\n0.000000 4.695802 -0.010845\n5.982753 0.000000 0.000000\n0.000000 -0.016414 -10.329699\nLi V Fe P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.515518 0.250000 0.221773 V\n0.484483 0.750000 0.778227 V\n0.025158 0.750000 0.276851 Fe\n0.974842 0.250000 0.723149 Fe\n0.423936 0.250000 0.909569 P\n0.917236 0.750000 0.595976 P\n0.082765 0.250000 0.404023 P\n0.576065 0.750000 0.090431 P\n0.292192 0.042319 0.838162 O\n0.292192 0.457681 0.838162 O\n0.777125 0.546595 0.668875 O\n0.777125 0.953405 0.668875 O\n0.244132 0.750000 0.599606 O\n0.205239 0.250000 0.542552 O\n0.794761 0.750000 0.457448 O\n0.250859 0.750000 0.087731 O\n0.222875 0.046595 0.331125 O\n0.222875 0.453405 0.331125 O\n0.707808 0.542319 0.161837 O\n0.707808 0.957681 0.161837 O\n0.749141 0.250000 0.912268 O\n0.289004 0.250000 0.047665 O\n0.755868 0.250000 0.400394 O\n0.710997 0.750000 0.952334 O\n",
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{
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"structure_string": "Ba2 Na2 Sc2 Si4 O14\n1.0\n0.000000 6.864613 0.007232\n5.684181 0.000000 0.000000\n0.000000 -2.965606 -8.368844\nBa Na Sc Si O\n2 2 2 4 14\ndirect\n0.705720 0.250000 0.534713 Ba\n0.294279 0.750000 0.465287 Ba\n0.269542 0.750000 -0.000565 Na\n0.730458 0.250000 0.000565 Na\n0.698547 0.750000 0.266979 Sc\n0.301451 0.250000 0.733021 Sc\n0.643283 0.750000 0.845131 Si\n0.356716 0.250000 0.154869 Si\n0.949361 0.750000 0.681171 Si\n0.050637 0.250000 0.318829 Si\n0.916648 0.013318 0.315301 O\n0.083351 0.513317 0.684698 O\n0.264236 0.250000 0.474650 O\n0.735763 0.750000 0.525350 O\n0.365414 0.250000 0.974529 O\n0.634585 0.750000 0.025471 O\n0.108565 0.250000 0.148759 O\n0.461180 0.008175 0.250701 O\n0.461180 0.491825 0.250701 O\n0.538818 0.991824 0.749299 O\n0.916648 0.486682 0.315301 O\n0.891433 0.750000 0.851240 O\n0.538818 0.508175 0.749299 O\n0.083351 0.986682 0.684698 O\n",
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{
"id": "jvasp-29727",
"created_at": "2022-09-04T14:37:56.881482Z",
"updated_at": "2022-09-04T14:37:56.881507Z",
"structure_string": "Fe2 P2 H10 C2 O8\n1.0\n4.648983 -0.029304 -0.000177\n-0.034807 5.481228 0.000302\n-0.000540 0.000805 8.379631\nFe P H C O\n2 2 10 2 8\ndirect\n0.749477 0.506896 0.012013 Fe\n0.249478 0.006899 0.987996 Fe\n0.667586 0.005285 0.193083 P\n0.167487 0.505359 0.806922 P\n0.182522 0.622026 0.183939 H\n0.157785 0.663812 0.539475 H\n0.659170 0.162704 0.460835 H\n0.336350 -0.003533 0.410457 H\n0.600831 0.841658 0.795843 H\n0.161948 0.337311 0.543327 H\n0.682482 0.122008 0.816052 H\n0.836138 0.495802 0.589592 H\n0.101060 0.341632 0.204099 H\n0.661091 0.836179 0.456350 H\n0.571932 0.000086 0.400357 C\n0.071715 0.500480 0.599653 C\n0.518375 0.007322 0.799324 O\n0.521769 0.230831 0.110910 O\n0.018492 0.507256 0.200658 O\n0.021723 0.730852 0.889124 O\n0.018235 0.278023 0.889966 O\n0.494677 0.511599 0.818580 O\n0.994772 0.011525 0.181424 O\n0.518294 0.778011 0.110016 O\n",
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{
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"updated_at": "2022-09-04T14:38:03.068360Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.347804 0.000000 -0.000000\n-1.673902 2.899254 -0.000017\n-0.000002 -0.000227 37.901489\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333355 0.666709 0.707805 Te\n0.333349 0.666698 0.607255 Te\n0.333310 0.666621 0.093956 Mo\n0.333310 0.666620 0.469606 W\n0.666693 0.333386 0.281778 W\n0.666690 0.333380 0.657612 W\n0.333360 0.666721 0.325959 Se\n0.666641 0.333283 0.425420 Se\n0.666647 0.333296 0.513749 Se\n0.333350 0.666700 0.237582 Se\n0.666640 0.333280 0.054014 S\n0.666646 0.333292 0.134011 S\n",
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{
"id": "jvasp-36866",
"created_at": "2022-09-04T14:38:13.908691Z",
"updated_at": "2022-09-04T14:38:13.908720Z",
"structure_string": "Li4 Fe2 Cu2 P4 O16\n1.0\n0.000000 4.720725 -0.012504\n6.036889 0.000000 0.000000\n0.000000 -0.198125 -10.126371\nLi Fe Cu P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500001 0.000000 0.500000 Li\n0.500001 0.500000 0.500000 Li\n0.478448 0.750000 0.218232 Fe\n0.521554 0.250000 0.781768 Fe\n0.949813 0.250000 0.283287 Cu\n0.050189 0.750000 0.716712 Cu\n0.576560 0.750000 0.905764 P\n0.084828 0.250000 0.594268 P\n0.915174 0.750000 0.405732 P\n0.423442 0.250000 0.094235 P\n0.702286 0.959701 0.837302 O\n0.702286 0.540299 0.837302 O\n0.229733 0.450500 0.667224 O\n0.229733 0.049500 0.667224 O\n0.760000 0.250000 0.600184 O\n0.801100 0.750000 0.548117 O\n0.198902 0.250000 0.451883 O\n0.748713 0.250000 0.093542 O\n0.770269 0.950500 0.332776 O\n0.770269 0.549500 0.332776 O\n0.297716 0.459701 0.162698 O\n0.297716 0.040299 0.162698 O\n0.251289 0.750000 0.906457 O\n0.711235 0.750000 0.048094 O\n0.240002 0.750000 0.399816 O\n0.288767 0.250000 0.951905 O\n",
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{
"id": "jvasp-112036",
"created_at": "2022-09-04T14:38:43.706136Z",
"updated_at": "2022-09-04T14:38:43.706161Z",
"structure_string": "H3 C6 S2 N1 O1\n1.0\n3.727682 0.028704 0.030479\n0.354214 5.288701 1.636983\n0.051932 0.022215 7.520348\nH C S N O\n3 6 2 1 1\ndirect\n0.765834 0.820538 0.675195 H\n0.783062 0.823007 0.330852 H\n0.257066 0.216738 0.006301 H\n0.891626 0.668515 0.628708 C\n0.901689 0.668270 0.443225 C\n0.076983 0.450741 0.417065 C\n0.062949 0.449394 0.748792 C\n0.001259 0.512923 0.061462 C\n0.152137 0.366872 0.255414 C\n0.744261 0.781010 0.011365 S\n0.234532 0.241954 0.629830 S\n0.109478 0.383433 0.939227 N\n0.346193 0.167601 0.269451 O\n",
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{
"id": "jvasp-24258",
"created_at": "2022-09-04T14:37:47.649659Z",
"updated_at": "2022-09-04T14:37:47.649671Z",
"structure_string": "Zn4 Si6 Pb8 S2 O30\n1.0\n0.000000 11.366614 -0.008199\n5.265544 0.000000 0.000000\n0.000000 -3.899575 -12.071694\nZn Si Pb S O\n4 6 8 2 30\ndirect\n0.641320 0.016177 0.612717 Zn\n0.917615 0.995900 0.355543 Zn\n0.082384 0.495901 0.644456 Zn\n0.358679 0.516177 0.387283 Zn\n0.362297 0.441068 0.816547 Si\n0.923043 0.983831 0.624184 Si\n0.076956 0.483831 0.375816 Si\n0.637702 0.941067 0.183453 Si\n0.486553 0.015190 0.346946 Si\n0.513446 0.515189 0.653053 Si\n0.814782 0.488078 0.127928 Pb\n0.849447 0.492581 0.783457 Pb\n0.545775 0.954405 0.884581 Pb\n0.150552 0.992581 0.216543 Pb\n0.454224 0.454406 0.115419 Pb\n0.267467 0.087514 0.565709 Pb\n0.732532 0.587514 0.434290 Pb\n0.185217 0.988078 0.872071 Pb\n0.145510 0.508877 0.031012 S\n0.854489 0.008877 0.968988 S\n0.397061 0.419377 0.547048 O\n0.055514 0.839840 0.687166 O\n0.103712 0.512687 0.907081 O\n0.476676 0.323905 0.334111 O\n0.596555 0.768458 0.070215 O\n0.235542 0.724675 0.069179 O\n0.403444 0.268458 0.929785 O\n0.523323 0.823905 0.665889 O\n0.214894 0.267885 0.069965 O\n0.896287 0.012687 0.092919 O\n0.957298 0.035268 0.922919 O\n0.064433 0.793170 0.356889 O\n0.356605 0.881872 0.350694 O\n0.481069 0.404801 0.765236 O\n0.602938 0.919376 0.452952 O\n0.935566 0.293170 0.643111 O\n0.654965 0.241589 0.164046 O\n0.239572 0.308309 0.727855 O\n0.643394 0.381873 0.649305 O\n0.117641 0.403016 0.507655 O\n0.518930 0.904800 0.234764 O\n0.764457 0.224675 0.930821 O\n0.811435 0.875814 0.670723 O\n0.760427 0.808309 0.272145 O\n0.345034 0.741588 0.835953 O\n0.944486 0.339841 0.312834 O\n0.188564 0.375815 0.329277 O\n0.785105 0.767885 0.930034 O\n0.042701 0.535268 0.077081 O\n0.882358 0.903015 0.492344 O\n",
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{
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"created_at": "2022-09-04T14:37:38.293151Z",
"updated_at": "2022-09-04T14:37:38.293177Z",
"structure_string": "Na1 Ga1 H8 N2 F6\n1.0\n-0.000000 -4.267926 4.267926\n-4.267926 4.267926 -0.000000\n-0.000000 -4.267926 -4.267926\nNa Ga H N F\n1 1 8 2 6\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.459242 0.639496 0.819748 H\n0.180253 0.360505 0.819748 H\n0.180253 0.360505 0.540758 H\n0.180253 0.639496 0.819748 H\n0.819748 0.639496 0.180253 H\n0.819748 0.360505 0.180253 H\n0.540758 0.360505 0.180253 H\n0.819748 0.639496 0.459242 H\n0.750001 0.500000 0.250000 N\n0.250000 0.500000 0.750001 N\n0.774569 0.549138 0.774569 F\n0.225431 0.000000 0.225431 F\n0.225431 0.450863 0.225431 F\n0.774569 0.000000 0.225431 F\n0.225431 0.000000 0.774569 F\n0.774570 0.000000 0.774570 F\n",
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{
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"updated_at": "2022-09-04T14:37:48.310975Z",
"structure_string": "K1 Sr1 C1 O3 F1\n1.0\n2.635631 -4.565046 -0.000000\n2.635631 4.565046 0.000000\n-0.000000 0.000000 4.718368\nK Sr C O F\n1 1 1 3 1\ndirect\n0.000000 0.000000 0.000000 K\n0.666667 0.333333 0.500000 Sr\n0.333333 0.666667 0.500000 C\n0.190947 0.381894 0.500000 O\n0.190947 0.809053 0.500000 O\n0.618106 0.809052 0.500000 O\n0.666667 0.333333 0.000000 F\n",
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{
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"updated_at": "2022-09-04T14:37:27.058179Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n-5.162115 -0.027115 0.016678\n2.396326 5.417612 0.025328\n-0.072436 -2.289794 -8.751923\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.259302 0.683536 0.188772 Li\n0.756615 0.681008 0.689730 Li\n0.243654 0.321835 0.312097 Li\n0.739445 0.314946 0.809333 Li\n0.790114 0.769377 0.376740 Mn\n0.285997 0.758793 0.872494 Mn\n0.713376 0.237468 0.125078 Mn\n0.212277 0.233234 0.626195 Fe\n0.720833 0.261068 0.463550 B\n0.222226 0.256674 0.959647 B\n0.777771 0.739998 0.038251 B\n0.279212 0.741847 0.538371 B\n0.947906 0.188234 0.443321 O\n0.557776 0.820822 0.062943 O\n0.058237 0.821768 0.565002 O\n0.368827 0.705550 0.394076 O\n0.894844 0.690636 0.158022 O\n0.397657 0.690278 0.656174 O\n0.132426 0.297894 0.103525 O\n0.867470 0.699542 0.894333 O\n0.606165 0.309469 0.342964 O\n0.104538 0.305095 0.838912 O\n0.620563 0.293558 0.605294 O\n0.442760 0.177358 0.935166 O\n",
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{
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"created_at": "2022-09-04T14:37:19.707826Z",
"updated_at": "2022-09-04T14:37:19.707836Z",
"structure_string": "Sr4 Mn2 Cu2 S2 O6\n1.0\n3.877164 0.000000 -0.000000\n-0.000000 3.877164 -0.000000\n0.000000 0.000000 15.832524\nSr Mn Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184270 Sr\n0.000000 0.500000 0.815730 Sr\n0.500000 0.000000 0.413700 Sr\n0.000000 0.500000 0.586300 Sr\n0.000000 0.500000 0.305932 Mn\n0.500000 0.000000 0.694068 Mn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092040 S\n0.500000 0.000000 0.907960 S\n0.500000 0.500000 0.288580 O\n0.000000 0.000000 0.288580 O\n0.000000 0.000000 0.711420 O\n0.500000 0.500000 0.711420 O\n0.000000 0.500000 0.430437 O\n0.500000 0.000000 0.569563 O\n",
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"formula_full": "Sr4 Mn2 Cu2 S2 O6",
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{
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"created_at": "2022-09-04T14:37:27.119506Z",
"updated_at": "2022-09-04T14:37:27.119543Z",
"structure_string": "Li2 Tl2 P2 H2 O6\n1.0\n7.100756 2.542294 -0.005895\n-7.100756 2.542294 0.005895\n0.071691 0.000000 5.392327\nLi Tl P H O\n2 2 2 2 6\ndirect\n0.297685 0.802168 0.815892 Li\n0.802167 0.297685 0.184109 Li\n0.110528 0.928569 0.250610 Tl\n0.928569 0.110528 0.749390 Tl\n0.416475 0.699053 0.305835 P\n0.699053 0.416475 0.694166 P\n0.395943 0.503117 0.225016 H\n0.503117 0.395943 0.774984 H\n0.206888 0.640811 0.146097 O\n0.341933 0.643888 0.583391 O\n0.721228 0.990699 0.260131 O\n0.990699 0.721228 0.739868 O\n0.643888 0.341933 0.416610 O\n0.640811 0.206888 0.853904 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Li",
"Tl",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-Tl",
"density": 4.969177048491337,
"density_atomic": 0.07190956538416962,
"volume": 194.68898087766777,
"volume_molar": 8.374603194759025,
"formula_full": "Li2 Tl2 P2 H2 O6",
"formula_reduced": "LiTlPHO3",
"formula_anonymous": "ABCDE3",
"energy_above_hull": 1.8404255142857144,
"spacegroup": 5
}
]
}