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{
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{
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"structure_string": "K12 Si12 O30\n1.0\n5.710772 8.337630 0.000000\n-5.710772 8.337630 0.000000\n0.000000 4.463709 9.061214\nK Si O\n12 12 30\ndirect\n0.615235 0.099185 0.929918 K\n0.099185 0.615235 0.429918 K\n0.286227 0.834609 0.623912 K\n0.834609 0.286227 0.123912 K\n0.231052 0.202634 0.021207 K\n0.202634 0.231052 0.521207 K\n0.435129 0.961246 0.783306 K\n0.961246 0.435129 0.283306 K\n0.637935 0.683730 0.966439 K\n0.683730 0.637935 0.466439 K\n0.675997 0.144106 0.520560 K\n0.144106 0.675997 0.020560 K\n0.514000 0.486798 0.325960 Si\n0.845773 0.384894 0.736909 Si\n0.384894 0.845773 0.236909 Si\n0.993970 0.045261 0.874851 Si\n0.045261 0.993970 0.374851 Si\n0.874304 0.909824 0.221074 Si\n0.909824 0.874304 0.721074 Si\n0.026028 0.522072 0.824169 Si\n0.522072 0.026028 0.324169 Si\n0.396850 0.360736 0.167067 Si\n0.360736 0.396850 0.667067 Si\n0.486798 0.514000 0.825960 Si\n0.883556 0.474547 0.823748 O\n0.030280 0.481776 0.989792 O\n0.481776 0.030280 0.489792 O\n0.436080 0.176863 0.217180 O\n0.176863 0.436080 0.717180 O\n0.938414 0.923432 0.847093 O\n0.923432 0.938414 0.347093 O\n0.234116 0.439621 0.242749 O\n0.439621 0.234116 0.742749 O\n0.929762 0.415942 0.566901 O\n0.415942 0.929762 0.066901 O\n0.904718 0.738306 0.246360 O\n0.209479 0.872550 0.339163 O\n0.872550 0.209479 0.839163 O\n0.998755 0.965582 0.557748 O\n0.965582 0.998755 0.057748 O\n0.393653 0.432614 0.484613 O\n0.432614 0.393653 0.984613 O\n0.407285 0.521062 0.702600 O\n0.521062 0.407285 0.202600 O\n0.041365 0.159679 0.286207 O\n0.159679 0.041365 0.786207 O\n0.676928 0.444667 0.339169 O\n0.444667 0.676928 0.839169 O\n0.442080 0.664760 0.263280 O\n0.664760 0.442080 0.763280 O\n0.474547 0.883556 0.323748 O\n0.699470 0.007881 0.233357 O\n0.007881 0.699470 0.733357 O\n0.738306 0.904718 0.746360 O\n",
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{
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{
"id": "mp-1214519",
"created_at": "2022-09-04T14:48:14.740700Z",
"structure_string": "Ba12 Y4 Al8 O30\n1.0\n5.970117 0.000000 0.000000\n0.000000 7.953987 0.000000\n0.000000 0.549642 18.551198\nBa Y Al O\n12 4 8 30\ndirect\n0.758221 0.501990 0.082346 Ba\n0.241779 0.498010 0.917654 Ba\n0.758221 0.498010 0.417654 Ba\n0.241779 0.501990 0.582346 Ba\n0.745359 0.969372 0.089527 Ba\n0.254641 0.030628 0.910473 Ba\n0.745359 0.030628 0.410473 Ba\n0.254641 0.969372 0.589527 Ba\n0.726048 0.000000 0.750000 Ba\n0.273952 0.000000 0.250000 Ba\n0.670584 0.500000 0.750000 Ba\n0.329416 0.500000 0.250000 Ba\n0.746881 0.751754 0.910338 Y\n0.253119 0.248246 0.089662 Y\n0.746881 0.248246 0.589662 Y\n0.253119 0.751754 0.410338 Y\n0.749373 0.752294 0.555906 Al\n0.250627 0.247706 0.444094 Al\n0.749373 0.247706 0.944094 Al\n0.250627 0.752294 0.055906 Al\n0.771176 0.779689 0.267995 Al\n0.228824 0.220311 0.732005 Al\n0.771176 0.220311 0.232005 Al\n0.228824 0.779689 0.767995 Al\n0.208852 0.000000 0.750000 O\n0.791148 0.000000 0.250000 O\n0.497588 0.763949 0.000713 O\n0.502412 0.236051 0.999287 O\n0.497588 0.236051 0.499287 O\n0.502412 0.763949 0.500713 O\n0.760162 0.942930 0.606000 O\n0.239838 0.057070 0.394000 O\n0.760162 0.057070 0.894000 O\n0.239838 0.942930 0.106000 O\n0.012442 0.762161 0.995843 O\n0.987558 0.237839 0.004157 O\n0.012442 0.237839 0.504157 O\n0.987558 0.762161 0.495843 O\n0.313909 0.692510 0.687024 O\n0.686091 0.307490 0.312976 O\n0.313909 0.307490 0.812976 O\n0.686091 0.692510 0.187024 O\n0.450484 0.753397 0.833016 O\n0.549516 0.246603 0.166984 O\n0.450484 0.246603 0.666984 O\n0.549516 0.753397 0.333016 O\n0.971219 0.729788 0.811374 O\n0.028781 0.270212 0.188626 O\n0.971219 0.270212 0.688626 O\n0.028781 0.729788 0.311374 O\n0.753717 0.540077 0.592205 O\n0.246283 0.459923 0.407795 O\n0.753717 0.459923 0.907795 O\n0.246283 0.540077 0.092205 O\n",
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{
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"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.473235 0.000000 0.000000\n-2.101104 7.012659 0.000000\n-0.892479 -1.354118 14.244397\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.688427 0.259129 0.081532 Li\n0.648722 0.072716 0.251440 Li\n0.351278 0.927284 0.748560 Li\n0.311573 0.740871 0.918468 Li\n0.019427 0.586588 0.416127 Li\n0.980573 0.413412 0.583873 Li\n0.832883 0.334308 0.833460 Mn\n0.500000 0.500000 0.500000 Mn\n0.167117 0.665692 0.166540 Mn\n0.831394 0.833444 0.833485 V\n0.500000 0.000000 0.500000 V\n0.168606 0.166556 0.166515 V\n0.642794 0.508423 0.275526 P\n0.691376 0.824697 0.058139 P\n0.308624 0.175303 0.941861 P\n0.357206 0.491577 0.724474 P\n0.972348 0.842834 0.606888 P\n0.027652 0.157166 0.393112 P\n0.776369 0.055699 0.713612 H\n0.554360 0.286830 0.619588 H\n0.223631 0.944301 0.286388 H\n0.445640 0.713170 0.380412 H\n0.111124 0.387084 0.045873 H\n0.888876 0.612916 0.954127 H\n0.694860 0.886600 0.956561 O\n0.790888 0.009347 0.128811 O\n0.796055 0.971868 0.591344 O\n0.739859 0.046647 0.398313 O\n0.732844 0.058115 0.780134 O\n0.598615 0.273088 0.933921 O\n0.544539 0.324379 0.203922 O\n0.638701 0.444656 0.376541 O\n0.601626 0.285732 0.553166 O\n0.209112 0.990653 0.871189 O\n0.305140 0.113400 0.043439 O\n0.267156 0.941885 0.219866 O\n0.519782 0.354980 0.736727 O\n0.480218 0.645020 0.263273 O\n0.260141 0.953353 0.601687 O\n0.401385 0.726912 0.066079 O\n0.203945 0.028132 0.408656 O\n0.146084 0.312018 0.929798 O\n0.398374 0.714268 0.446834 O\n0.361299 0.555344 0.623459 O\n0.455461 0.675621 0.796078 O\n0.068602 0.390576 0.112902 O\n0.035044 0.214135 0.290478 O\n0.107310 0.339418 0.462504 O\n0.066983 0.393706 0.732934 O\n0.931398 0.609424 0.887098 O\n0.933017 0.606294 0.267066 O\n0.853916 0.687982 0.070202 O\n0.892690 0.660582 0.537496 O\n0.964956 0.785865 0.709522 O\n",
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"created_at": "2022-09-04T14:46:59.611586Z",
"structure_string": "Sr2 H32 O20\n1.0\n4.613938 4.477430 0.000000\n-4.613938 4.477430 0.000000\n0.000000 0.190334 11.519211\nSr H O\n2 32 20\ndirect\n0.975632 0.008395 0.739666 Sr\n0.008395 0.975632 0.239666 Sr\n0.428471 0.972017 0.625872 H\n0.273680 0.841624 0.546996 H\n0.596737 0.270683 0.655633 H\n0.688518 0.156081 0.541175 H\n0.145301 0.328306 0.560657 H\n0.282324 0.420715 0.662442 H\n0.949543 0.571457 0.630952 H\n0.704315 0.606255 0.650832 H\n0.328306 0.145301 0.060657 H\n0.420715 0.282324 0.162442 H\n0.606255 0.704315 0.150832 H\n0.571457 0.949543 0.130952 H\n0.270683 0.596737 0.155633 H\n0.156081 0.688518 0.041175 H\n0.972017 0.428471 0.125872 H\n0.841624 0.273680 0.046996 H\n0.651399 0.048577 0.369118 H\n0.617635 0.299381 0.351137 H\n0.367820 0.710422 0.360403 H\n0.352479 0.958188 0.389962 H\n0.683328 0.643034 0.359304 H\n0.816768 0.717528 0.469902 H\n0.035502 0.353328 0.380686 H\n0.283637 0.370097 0.358526 H\n0.643034 0.683328 0.859304 H\n0.717528 0.816768 0.969902 H\n0.353328 0.035502 0.880686 H\n0.370097 0.283637 0.858526 H\n0.958188 0.352479 0.889962 H\n0.710422 0.367820 0.860403 H\n0.048577 0.651399 0.869118 H\n0.299381 0.617635 0.851137 H\n0.511459 0.468976 0.691042 O\n0.468976 0.511459 0.191042 O\n0.477341 0.501716 0.320144 O\n0.501716 0.477341 0.820144 O\n0.288171 0.901919 0.624834 O\n0.660843 0.130459 0.625082 O\n0.130554 0.372550 0.641862 O\n0.842592 0.680493 0.624558 O\n0.372550 0.130554 0.141862 O\n0.680493 0.842592 0.124558 O\n0.130459 0.660843 0.125082 O\n0.901919 0.288171 0.124834 O\n0.711699 0.187201 0.383087 O\n0.273020 0.827698 0.386357 O\n0.797774 0.742428 0.385145 O\n0.161054 0.273879 0.387757 O\n0.742428 0.797774 0.885145 O\n0.273879 0.161054 0.887757 O\n0.827698 0.273020 0.886357 O\n0.187201 0.711699 0.883087 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.840363109875532,
"density_atomic": 0.11345939711442678,
"volume": 475.94118577537995,
"volume_molar": 5.307749655964163,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.5408727,
"energy_per_atom": -5.269275420370371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.8008727,
"band_gap": 3.566,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.338000Z",
"spacegroup": 9
}
]
}