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{
"id": "jvasp-52432",
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"structure_string": "K4 Mn2 H4 O2 F10\n1.0\n0.000000 5.889194 -0.038581\n8.223370 0.000000 0.000000\n0.000000 -0.692762 -6.043723\nK Mn H O F\n4 2 4 2 10\ndirect\n0.079505 0.750000 0.518370 K\n0.920494 0.250000 0.481630 K\n0.498558 0.750000 0.093650 K\n0.501441 0.250000 0.906350 K\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.624609 0.652861 0.619351 H\n0.375390 0.152860 0.380648 H\n0.375390 0.347140 0.380648 H\n0.624609 0.847140 0.619351 H\n0.443426 0.250000 0.457760 O\n0.556573 0.750000 0.542240 O\n0.207643 0.504185 0.264060 F\n0.792357 0.004185 0.735940 F\n0.792357 0.495815 0.735940 F\n0.207643 0.995815 0.264060 F\n0.243208 0.530876 0.831116 F\n0.756792 0.030876 0.168883 F\n0.756792 0.469124 0.168883 F\n0.243208 0.969124 0.831116 F\n0.958630 0.750000 0.028720 F\n0.041370 0.250000 0.971279 F\n",
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{
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"structure_string": "Li3 V1 P2 H1 O8\n1.0\n5.018022 0.057631 0.027311\n-2.069747 4.625696 -0.000994\n-0.029432 -0.038482 6.146704\nLi V P H O\n3 1 2 1 8\ndirect\n0.617103 0.223733 0.758082 Li\n0.000000 0.000000 0.500000 Li\n0.382897 0.776268 0.241918 Li\n0.000000 0.000000 0.000000 V\n0.638657 0.362110 0.245582 P\n0.361343 0.637891 0.754417 P\n0.000000 0.500001 0.500000 H\n0.755242 0.251405 0.050897 O\n0.776273 0.296838 0.460358 O\n0.305666 0.195722 0.261979 O\n0.271771 0.307441 0.764134 O\n0.728229 0.692560 0.235866 O\n0.694334 0.804279 0.738021 O\n0.223726 0.703163 0.539642 O\n0.244758 0.748596 0.949103 O\n",
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"formula_full": "Li3 V1 P2 H1 O8",
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{
"id": "jvasp-117289",
"created_at": "2022-09-04T14:38:26.249680Z",
"updated_at": "2022-09-04T14:38:26.249706Z",
"structure_string": "Li4 Co1 Sn3 P4 O16\n1.0\n6.834042 -0.000000 0.000000\n0.000000 4.769405 0.105485\n0.000000 0.011612 10.731037\nLi Co Sn P O\n4 1 3 4 16\ndirect\n0.277885 0.950278 0.003458 Li\n0.722115 0.950278 0.003458 Li\n0.765330 0.505249 0.485628 Li\n0.234670 0.505249 0.485628 Li\n-0.000000 0.042654 0.270457 Co\n-0.000000 0.450251 0.782029 Sn\n0.500000 0.557110 0.217837 Sn\n0.500000 0.920228 0.703241 Sn\n-0.000000 0.924786 0.557578 P\n-0.000000 0.621595 0.101641 P\n0.500000 0.365232 0.928082 P\n0.500000 0.110955 0.419709 P\n0.820300 0.794542 0.628891 O\n0.500000 0.789904 0.433032 O\n0.500000 0.683041 0.946999 O\n0.178931 0.767542 0.163389 O\n0.821069 0.767542 0.163389 O\n-0.000000 0.719312 0.960961 O\n0.500000 0.207400 0.057390 O\n0.315753 0.232378 0.349811 O\n0.317035 0.257372 0.855001 O\n-0.000000 0.301402 0.118530 O\n-0.000000 0.245761 0.553478 O\n0.684246 0.232378 0.349811 O\n0.179700 0.794542 0.628891 O\n0.500000 0.246892 0.552929 O\n0.682965 0.257372 0.855001 O\n-0.000000 0.798735 0.423744 O\n",
"nsites": 28,
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"formula_full": "Li4 Co1 Sn3 P4 O16",
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{
"id": "jvasp-52437",
"created_at": "2022-09-04T14:38:16.507248Z",
"updated_at": "2022-09-04T14:38:16.507268Z",
"structure_string": "Co2 P2 H12 N2 O10\n1.0\n4.752583 0.000000 0.000000\n0.000000 5.620982 0.000000\n0.000000 0.000000 8.835422\nCo P H N O\n2 2 12 2 10\ndirect\n0.520164 0.500000 0.022644 Co\n0.020165 0.000000 0.977356 Co\n0.086506 0.500000 0.808504 P\n0.586506 0.000000 0.191495 P\n0.594332 0.140801 0.808631 H\n0.594332 0.859199 0.808631 H\n0.094333 0.640801 0.191369 H\n0.149738 0.152488 0.593563 H\n0.149738 0.847512 0.593563 H\n0.094333 0.359199 0.191369 H\n0.649737 0.652488 0.406437 H\n0.979746 0.000000 0.454571 H\n0.479747 0.500000 0.545428 H\n0.342832 0.000000 0.462694 H\n0.842832 0.500000 0.537306 H\n0.649737 0.347512 0.406437 H\n0.655883 0.500000 0.472736 N\n0.155884 0.000000 0.527263 N\n0.731638 0.219467 0.112781 O\n0.731638 0.780533 0.112781 O\n0.231638 0.280533 0.887219 O\n0.231638 0.719467 0.887219 O\n0.768079 0.500000 0.830586 O\n0.154763 0.500000 0.637072 O\n0.268080 0.000000 0.169413 O\n0.215415 0.500000 0.208321 O\n0.654763 0.000000 0.362928 O\n0.715415 0.000000 0.791679 O\n",
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"formula_full": "Co2 P2 H12 N2 O10",
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{
"id": "jvasp-40659",
"created_at": "2022-09-04T14:38:06.088188Z",
"updated_at": "2022-09-04T14:38:06.088217Z",
"structure_string": "Li4 Mn3 Nb1 P4 O16\n1.0\n0.000000 4.734154 0.011076\n6.147317 0.000000 0.000000\n0.000000 -0.026905 -10.594161\nLi Mn Nb P O\n4 3 1 4 16\ndirect\n0.006828 0.246874 0.991715 Li\n0.006828 0.753126 0.991715 Li\n0.496268 0.747601 0.501964 Li\n0.496268 0.252400 0.501964 Li\n0.029980 0.000000 0.720078 Mn\n0.474990 0.000000 0.219145 Mn\n0.533628 0.500000 0.780815 Mn\n0.976066 0.500000 0.274724 Nb\n0.906536 0.000000 0.414750 P\n0.589542 0.000000 0.909582 P\n0.417259 0.500000 0.085267 P\n0.084992 0.500000 0.595262 P\n0.767297 0.800180 0.346051 O\n0.761037 0.500000 0.597484 O\n0.741254 0.500000 0.083857 O\n0.721426 0.201171 0.840435 O\n0.721426 0.798829 0.840435 O\n0.715239 0.000000 0.045534 O\n0.286650 0.500000 0.950981 O\n0.218924 0.298645 0.663708 O\n0.286036 0.297409 0.155372 O\n0.265028 0.000000 0.906203 O\n0.229614 0.000000 0.407815 O\n0.218924 0.701355 0.663708 O\n0.767297 0.199820 0.346051 O\n0.209614 0.500000 0.459492 O\n0.286036 0.702591 0.155372 O\n0.784983 0.000000 0.550517 O\n",
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{
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"created_at": "2022-09-04T14:38:04.257773Z",
"updated_at": "2022-09-04T14:38:04.257784Z",
"structure_string": "Na6 V2 P2 C2 O14\n1.0\n0.000000 5.330592 0.007109\n6.658991 0.000000 0.000000\n0.000000 -0.170577 -8.802494\nNa V P C O\n6 2 2 2 14\ndirect\n0.000059 0.486435 0.999974 Na\n0.444872 0.236369 0.841161 Na\n0.500136 0.486673 0.500027 Na\n0.499863 0.986673 0.499972 Na\n0.555127 0.736369 0.158839 Na\n-0.000060 0.986435 0.000025 Na\n0.052460 0.736498 0.722060 V\n0.947539 0.236498 0.277939 V\n0.012099 0.736507 0.345120 P\n0.987901 0.236507 0.654879 P\n0.501841 0.736529 0.834145 C\n0.498158 0.236529 0.165854 C\n0.913496 0.551829 0.250613 O\n0.913270 0.921156 0.250668 O\n0.554696 0.236646 0.308361 O\n0.300002 0.736602 0.356293 O\n0.888053 0.736418 0.502723 O\n0.111946 0.236418 0.497276 O\n0.315107 0.736500 0.930097 O\n0.445303 0.736646 0.691638 O\n0.086729 0.421156 0.749332 O\n0.086503 0.051829 0.749386 O\n0.732883 0.736438 0.883671 O\n0.267116 0.236438 0.116329 O\n0.699997 0.236602 0.643706 O\n0.684892 0.236500 0.069903 O\n",
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{
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"created_at": "2022-09-04T14:38:10.339469Z",
"updated_at": "2022-09-04T14:38:10.339488Z",
"structure_string": "Ba4 Li1 Cu1 C2 O10\n1.0\n5.465344 -0.000000 -1.931802\n-0.682823 5.422521 -1.931802\n0.005554 0.006297 8.712732\nBa Li Cu C O\n4 1 1 2 10\ndirect\n0.618363 0.118363 0.236727 Ba\n0.381636 0.881637 0.763273 Ba\n0.118363 0.618363 0.236727 Ba\n0.881636 0.381637 0.763273 Ba\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Cu\n0.727111 0.727111 0.454222 C\n0.272888 0.272889 0.545778 C\n0.629103 0.629104 0.535084 O\n0.094019 0.370896 0.464916 O\n0.905980 0.905980 0.535084 O\n0.370895 0.094020 0.464916 O\n0.230804 0.230804 0.003620 O\n0.772815 0.772815 0.003621 O\n0.227184 0.769196 0.996380 O\n0.641829 0.641830 0.283659 O\n0.358170 0.358171 0.716341 O\n0.769195 0.227185 0.996380 O\n",
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{
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"created_at": "2022-09-04T14:38:26.156296Z",
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"structure_string": "Ba1 Pr1 Nb1 Co1 O6\n1.0\n4.897404 -0.000000 2.827517\n1.632468 4.617317 2.827517\n-0.000000 -0.000000 5.655035\nBa Pr Nb Co O\n1 1 1 1 6\ndirect\n0.750000 0.750001 0.750000 Ba\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Co\n0.751206 0.248793 0.248794 O\n0.248793 0.751207 0.751206 O\n0.248793 0.751207 0.248793 O\n0.751206 0.248793 0.751207 O\n0.751206 0.751207 0.248794 O\n0.248793 0.248793 0.751206 O\n",
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{
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"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n4.030959 0.000000 -0.233969\n0.000000 6.188351 0.000000\n0.009198 0.000000 9.061895\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718098 0.560570 0.126506 H\n0.363801 0.707011 0.049794 H\n0.280992 0.352451 0.873413 H\n0.281903 0.060570 0.873493 H\n0.636200 0.207011 0.950205 H\n0.719008 0.852451 0.126586 H\n0.139026 0.706879 0.584781 Au\n0.860975 0.206879 0.415219 Au\n0.677050 0.206871 0.606073 C\n0.322951 0.706870 0.393927 C\n0.434568 0.206707 0.863198 C\n0.565433 0.706707 0.136801 C\n0.430085 0.706815 0.277345 N\n0.569916 0.206815 0.722654 N\n0.079070 0.206788 0.187080 Cl\n0.920930 0.706788 0.812919 Cl\n",
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{
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"created_at": "2022-09-04T14:35:50.734251Z",
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"structure_string": "Ti3 H24 C12 N3 O30\n1.0\n8.939816 0.000000 0.000000\n-4.469908 7.742107 -0.000000\n-0.000000 -0.000000 10.697885\nTi H C N O\n3 24 12 3 30\ndirect\n-0.000000 0.500000 0.833333 Ti\n0.500000 0.500000 0.166667 Ti\n0.500000 0.000000 0.500000 Ti\n0.079895 0.974562 0.888904 H\n0.897808 0.263302 0.346523 H\n0.736698 0.634506 0.679857 H\n0.920105 0.894666 0.777764 H\n0.263302 0.897808 0.986811 H\n0.263302 0.365495 0.679857 H\n0.974562 0.894666 0.222237 H\n0.025439 0.920105 0.444430 H\n0.079895 0.105334 0.777764 H\n0.634506 0.736698 0.653477 H\n0.736698 0.102192 0.986811 H\n0.634506 0.897808 0.013189 H\n0.102192 0.736698 0.346523 H\n0.025439 0.105334 0.222237 H\n0.102192 0.365495 0.320144 H\n0.894666 0.920105 0.555571 H\n0.105334 0.025439 0.111096 H\n0.974562 0.079895 0.444430 H\n0.920105 0.025439 0.888904 H\n0.365495 0.102192 0.013189 H\n0.365495 0.263302 0.653477 H\n0.105334 0.079895 0.555571 H\n0.897808 0.634506 0.320144 H\n0.894666 0.974562 0.111096 H\n0.213978 0.427955 0.000000 C\n0.310078 0.689923 0.666667 C\n0.786023 0.572045 0.000000 C\n0.689923 0.379845 0.000000 C\n0.213978 0.786023 0.666667 C\n0.620155 0.310078 0.333333 C\n0.379845 0.689923 0.333333 C\n0.786023 0.213978 0.666667 C\n0.572045 0.786023 0.333333 C\n0.310078 0.620155 0.000000 C\n0.427955 0.213978 0.333333 C\n0.689923 0.310078 0.666667 C\n0.000000 0.000000 0.833333 N\n0.000000 0.000000 0.166667 N\n0.000000 0.000000 0.500000 N\n0.749461 0.749461 0.666667 O\n0.453308 0.761692 0.608076 O\n-0.000000 0.250539 0.333333 O\n0.250540 0.000000 0.000000 O\n0.927642 0.280877 0.726510 O\n0.238308 0.546692 0.725257 O\n0.719124 0.072359 0.606824 O\n0.238308 0.691617 0.941411 O\n0.691617 0.453308 0.274743 O\n0.250540 0.250539 0.666667 O\n0.072359 0.353236 0.940158 O\n0.546692 0.308384 0.058590 O\n0.353236 0.280877 0.273491 O\n0.353236 0.072359 0.393176 O\n0.761692 0.453308 0.725257 O\n0.280877 0.927641 0.606824 O\n0.646765 0.719124 0.273491 O\n0.927642 0.646765 0.940158 O\n0.749461 0.000000 0.000000 O\n0.453309 0.691617 0.058590 O\n0.719124 0.646765 0.059842 O\n0.761692 0.308384 0.941411 O\n0.308384 0.546692 0.274743 O\n-0.000000 0.749461 0.333333 O\n0.072359 0.719124 0.726510 O\n0.546692 0.238308 0.608076 O\n0.691617 0.238308 0.391924 O\n0.308384 0.761692 0.391924 O\n0.280877 0.353236 0.059842 O\n0.646765 0.927641 0.393176 O\n",
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"formula_full": "Ti3 H24 C12 N3 O30",
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{
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"structure_string": "Ba4 Tl2 Cu2 Hg1 O10\n1.0\n3.877537 -0.000000 -0.353030\n-0.032141 3.877404 -0.353030\n0.026976 0.027200 21.767455\nBa Tl Cu Hg O\n4 2 2 1 10\ndirect\n0.341826 0.341825 0.683650 Ba\n0.568382 0.568380 0.136762 Ba\n0.431621 0.431619 0.863238 Ba\n0.658176 0.658174 0.316350 Ba\n0.223567 0.223566 0.447133 Tl\n0.776435 0.776433 0.552868 Tl\n0.113623 0.113622 0.227245 Cu\n0.886380 0.886377 0.772756 Cu\n0.000000 0.000000 0.000000 Hg\n0.272100 0.272099 0.544199 O\n0.387271 0.887269 0.774540 O\n0.112731 0.612730 0.225460 O\n0.823811 0.823809 0.647619 O\n0.887272 0.387270 0.774540 O\n0.727902 0.727900 0.455801 O\n0.953316 0.953313 0.906628 O\n0.176191 0.176190 0.352381 O\n0.046686 0.046686 0.093372 O\n0.612731 0.112730 0.225460 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ba-Cu-Hg-O-Tl",
"density": 7.333967967172406,
"density_atomic": 0.05804303739629901,
"volume": 327.34331027982165,
"volume_molar": 10.37530258604969,
"formula_full": "Ba4 Tl2 Cu2 Hg1 O10",
"formula_reduced": "Ba4Tl2Cu2HgO10",
"formula_anonymous": "AB2C2D4E10",
"energy_above_hull": 1.1931489252631582,
"spacegroup": 139
},
{
"id": "jvasp-85430",
"created_at": "2022-09-04T14:35:58.392292Z",
"updated_at": "2022-09-04T14:35:58.392313Z",
"structure_string": "Ba1 Lu1 Fe1 Cu1 O5\n1.0\n3.861864 0.000000 0.000000\n0.000000 3.861864 0.000000\n0.000000 0.000000 7.640089\nBa Lu Fe Cu O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.993037 Ba\n0.000000 0.000000 0.521035 Lu\n0.499999 0.499999 0.285351 Fe\n0.499999 0.499999 0.720337 Cu\n0.499999 0.499999 0.042375 O\n0.499999 0.000000 0.697702 O\n0.499999 0.000000 0.341231 O\n0.000000 0.499999 0.697702 O\n0.000000 0.499999 0.341231 O\n",
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"elements": [
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],
"chemical_system": "Ba-Cu-Fe-Lu-O",
"density": 7.456875089349333,
"density_atomic": 0.07898600359204769,
"volume": 113.9442381017758,
"volume_molar": 7.624313784887211,
"formula_full": "Ba1 Lu1 Fe1 Cu1 O5",
"formula_reduced": "BaLuFeCuO5",
"formula_anonymous": "ABCDE5",
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"spacegroup": 99
}
]
}