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{
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"results": [
{
"id": "mp-625632",
"created_at": "2022-09-04T14:39:21.052911Z",
"structure_string": "H36 Br4 O16\n1.0\n11.332273 0.000000 0.000000\n0.000000 7.227616 0.000000\n0.000000 2.735215 7.466590\nH Br O\n36 4 16\ndirect\n0.681954 0.659637 0.049162 H\n0.819327 0.653198 0.083980 H\n0.181954 0.340363 0.950838 H\n0.319327 0.346802 0.916020 H\n0.828127 0.053769 0.129214 H\n0.747663 0.924971 0.037777 H\n0.328127 0.946231 0.870786 H\n0.247663 0.075029 0.962223 H\n0.748330 0.193214 0.946171 H\n0.746837 0.336191 0.683785 H\n0.818223 0.445435 0.793583 H\n0.318223 0.554565 0.206417 H\n0.248330 0.806786 0.053829 H\n0.246837 0.663809 0.316215 H\n0.681635 0.313002 0.422491 H\n0.818294 0.361324 0.415408 H\n0.181635 0.686998 0.577509 H\n0.318294 0.638676 0.584592 H\n0.853856 0.872272 0.479778 H\n0.769601 0.024521 0.522979 H\n0.353856 0.127728 0.520222 H\n0.269601 0.975479 0.477021 H\n0.597134 0.649065 0.393421 H\n0.680278 0.810086 0.479332 H\n0.097134 0.350935 0.606579 H\n0.180278 0.189914 0.520668 H\n0.489979 0.558193 0.730316 H\n0.453106 0.358146 0.708594 H\n0.953106 0.641854 0.291406 H\n0.989979 0.441807 0.269684 H\n0.493816 0.009306 0.068693 H\n0.395902 0.017674 0.208280 H\n0.550363 0.871404 0.341146 H\n0.895902 0.982326 0.791720 H\n0.993816 0.990694 0.931307 H\n0.050363 0.128596 0.658854 H\n0.497728 0.033281 0.754952 Br\n0.997728 0.966719 0.245048 Br\n0.535812 0.476851 0.235738 Br\n0.035812 0.523149 0.764262 Br\n0.755902 0.736842 0.010220 O\n0.255902 0.263158 0.989780 O\n0.750424 0.060079 0.064466 O\n0.250424 0.939921 0.935534 O\n0.746021 0.367893 0.797325 O\n0.246021 0.632107 0.202675 O\n0.756206 0.274304 0.492476 O\n0.256206 0.725696 0.507524 O\n0.779403 0.880905 0.541918 O\n0.279403 0.119095 0.458082 O\n0.595976 0.761806 0.441938 O\n0.095976 0.238194 0.558062 O\n0.421284 0.478981 0.726064 O\n0.921284 0.521019 0.273936 O\n0.480209 0.004806 0.193049 O\n0.980209 0.995194 0.806951 O\n",
"nsites": 56,
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"Br",
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"formula_full": "H36 Br4 O16",
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"formula_anonymous": "AB4C9",
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"band_gap": 4.0408,
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"updated_at": "2021-11-28T01:34:23.877000Z",
"spacegroup": 4
},
{
"id": "mp-625826",
"created_at": "2022-09-04T14:39:35.149472Z",
"structure_string": "Zn4 H8 O8\n1.0\n5.437704 0.000000 0.000000\n0.000000 5.957840 0.000000\n0.000000 0.000000 6.338268\nZn H O\n4 8 8\ndirect\n0.883988 0.549000 0.212424 Zn\n0.116012 0.049000 0.287576 Zn\n0.383988 0.951000 0.787576 Zn\n0.616012 0.451000 0.712424 Zn\n0.334573 0.400959 0.279713 H\n0.665427 0.900959 0.220287 H\n0.834573 0.099041 0.720287 H\n0.165427 0.599041 0.779713 H\n0.816598 0.775518 0.897938 H\n0.183402 0.275518 0.602062 H\n0.316598 0.724482 0.102062 H\n0.683402 0.224482 0.397938 H\n0.183054 0.365226 0.198966 O\n0.816946 0.865226 0.301034 O\n0.683054 0.134774 0.801034 O\n0.316946 0.634774 0.698966 O\n0.852054 0.614500 0.896844 O\n0.147946 0.114500 0.603156 O\n0.352054 0.885500 0.103156 O\n0.647946 0.385500 0.396844 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "H-O-Zn",
"density": 3.2160583895726904,
"density_atomic": 0.09739911216864368,
"volume": 205.34068077921071,
"volume_molar": 6.1829524170331664,
"formula_full": "Zn4 H8 O8",
"formula_reduced": "Zn(HO)2",
"formula_anonymous": "AB2C2",
"energy": -99.90939329,
"energy_per_atom": -4.9954696645,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:26.726000Z",
"spacegroup": 19
},
{
"id": "mp-1517216",
"created_at": "2022-09-04T14:39:35.369162Z",
"structure_string": "Sr1 Ca1 Pr1 Sb1 O6\n1.0\n0.000000 -4.284449 -4.284449\n4.284449 0.000000 -4.284449\n4.284449 -4.284449 0.000000\nSr Ca Pr Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n0.732174 0.267826 0.267826 O\n0.267826 0.732174 0.732174 O\n0.732174 0.267826 0.732174 O\n0.267826 0.732174 0.267826 O\n0.732174 0.732174 0.267826 O\n0.267826 0.267826 0.732174 O\n",
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"O"
],
"chemical_system": "Ca-O-Pr-Sb-Sr",
"density": 5.134449059364038,
"density_atomic": 0.06357481010540451,
"volume": 157.2950038453972,
"volume_molar": 9.472526540017231,
"formula_full": "Sr1 Ca1 Pr1 Sb1 O6",
"formula_reduced": "SrCaPrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -70.76543144,
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"updated_at": "2021-11-28T01:34:23.717000Z",
"spacegroup": 216
},
{
"id": "mp-1221172",
"created_at": "2022-09-04T14:39:25.903290Z",
"structure_string": "Na4 Ta1 Al3 P6 O24\n1.0\n8.579214 0.000000 0.000000\n4.282344 7.435810 0.000000\n4.273829 2.472994 7.200439\nNa Ta Al P O\n4 1 3 6 24\ndirect\n0.387563 0.745973 0.754215 Na\n0.751165 0.110663 0.752486 Na\n0.490030 0.501034 0.491657 Na\n0.005632 0.017895 0.989757 Na\n0.861296 0.857686 0.422409 Ta\n0.643823 0.641649 0.071018 Al\n0.148484 0.153180 0.555929 Al\n0.348868 0.352649 0.939875 Al\n0.038855 0.742879 0.760656 P\n0.753482 0.452879 0.759464 P\n0.452747 0.040094 0.758310 P\n0.264703 0.527632 0.242254 P\n0.525898 0.963644 0.246721 P\n0.962214 0.263442 0.250360 P\n0.717410 0.491918 0.927207 O\n0.489269 0.862426 0.924366 O\n0.859563 0.721637 0.924818 O\n0.987286 0.211518 0.434689 O\n0.217133 0.364961 0.416876 O\n0.364988 0.992959 0.427258 O\n0.295278 0.510719 0.062135 O\n0.504858 0.133066 0.069888 O\n0.133988 0.289898 0.079887 O\n0.006337 0.782884 0.580641 O\n0.782669 0.631260 0.582160 O\n0.631701 0.006833 0.581456 O\n0.777376 0.430530 0.237852 O\n0.430463 0.557133 0.233409 O\n0.554538 0.778798 0.235300 O\n0.926586 0.271920 0.735953 O\n0.276293 0.062436 0.732864 O\n0.064947 0.920068 0.740330 O\n0.225600 0.574198 0.767098 O\n0.580574 0.432674 0.763375 O\n0.436787 0.222476 0.766812 O\n0.084538 0.717341 0.257894 O\n0.716015 0.939269 0.260711 O\n0.938541 0.084279 0.261910 O\n",
"nsites": 38,
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"elements": [
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],
"chemical_system": "Al-Na-O-P-Ta",
"density": 3.339148679978721,
"density_atomic": 0.08272729725901401,
"volume": 459.34052312895426,
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"formula_full": "Na4 Ta1 Al3 P6 O24",
"formula_reduced": "Na4TaAl3(PO4)6",
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"energy": -291.10476912,
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"spacegroup": 1
},
{
"id": "mp-1209090",
"created_at": "2022-09-04T14:39:26.319475Z",
"structure_string": "Rb2 Tm2 Be2 F12\n1.0\n5.828039 0.000000 0.000000\n0.000000 6.512868 0.000000\n0.000000 2.871576 6.529615\nRb Tm Be F\n2 2 2 12\ndirect\n0.250000 0.077029 0.790086 Rb\n0.750000 0.922971 0.209914 Rb\n0.250000 0.391321 0.178748 Tm\n0.750000 0.608679 0.821252 Tm\n0.250000 0.765635 0.464939 Be\n0.750000 0.234365 0.535061 Be\n0.467316 0.759476 0.597692 F\n0.532684 0.240524 0.402308 F\n0.967316 0.240524 0.402308 F\n0.032684 0.759476 0.597692 F\n0.250000 0.566035 0.399329 F\n0.750000 0.433965 0.600671 F\n0.499270 0.671732 0.032512 F\n0.500730 0.328268 0.967488 F\n0.999270 0.328268 0.967488 F\n0.000730 0.671732 0.032512 F\n0.250000 0.994098 0.268617 F\n0.750000 0.005902 0.731383 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 5.057128565663865,
"density_atomic": 0.07262567879014906,
"volume": 247.8462205084618,
"volume_molar": 8.292026815199755,
"formula_full": "Rb2 Tm2 Be2 F12",
"formula_reduced": "RbTmBeF6",
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"spacegroup": 11
},
{
"id": "mp-755271",
"created_at": "2022-09-04T14:39:25.852733Z",
"structure_string": "Li6 Ni6 B6 O18\n1.0\n-0.000029 0.000171 6.123927\n4.038064 6.993917 0.000175\n-4.038470 6.993903 0.000216\nLi Ni B O\n6 6 6 18\ndirect\n0.250121 0.274522 0.700855 Li\n0.749928 0.274467 0.700853 Li\n0.250052 0.024799 0.274474 Li\n0.750018 0.024766 0.274514 Li\n0.250192 0.700644 0.024908 Li\n0.749898 0.700709 0.024872 Li\n0.999866 0.634888 0.380649 Ni\n0.500051 0.635087 0.380934 Ni\n0.499834 0.984332 0.634861 Ni\n0.999903 0.380730 0.984567 Ni\n0.499968 0.380573 0.984362 Ni\n0.000075 0.984580 0.634662 Ni\n0.250574 0.333364 0.333277 B\n0.749421 0.333348 0.333300 B\n0.000015 0.999995 0.000030 B\n0.500023 0.999962 0.000049 B\n0.249942 0.666656 0.666724 B\n0.750056 0.666686 0.666709 B\n0.000020 0.101391 0.801453 O\n0.500005 0.101406 0.801494 O\n0.000003 0.097133 0.101431 O\n0.500029 0.097074 0.101440 O\n0.000010 0.801430 0.097201 O\n0.500016 0.801459 0.097172 O\n0.250158 0.136340 0.448816 O\n0.749805 0.136299 0.448853 O\n0.250860 0.449337 0.414334 O\n0.749119 0.449316 0.414339 O\n0.250876 0.414343 0.136294 O\n0.749157 0.414360 0.136315 O\n0.249957 0.468219 0.780452 O\n0.750066 0.468232 0.780419 O\n0.249978 0.780396 0.751399 O\n0.750018 0.780419 0.751397 O\n0.249941 0.751369 0.468291 O\n0.750045 0.751368 0.468309 O\n",
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"formula_full": "Li6 Ni6 B6 O18",
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{
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"created_at": "2022-09-04T14:39:28.719675Z",
"structure_string": "Cs12 Sb4 H8 S16 O4\n1.0\n10.206407 0.000000 0.000000\n0.000000 10.026535 0.000000\n0.000000 9.650728 13.169427\nCs Sb H S O\n12 4 8 16 4\ndirect\n0.368913 0.898655 0.203487 Cs\n0.868913 0.101345 0.296513 Cs\n0.631087 0.101345 0.796513 Cs\n0.131087 0.898655 0.703487 Cs\n0.078354 0.716019 0.046804 Cs\n0.578354 0.283981 0.453196 Cs\n0.921646 0.283981 0.953196 Cs\n0.421646 0.716019 0.546804 Cs\n0.083557 0.423495 0.420546 Cs\n0.583557 0.576505 0.079454 Cs\n0.916443 0.576505 0.579454 Cs\n0.416443 0.423495 0.920546 Cs\n0.291948 0.247786 0.274505 Sb\n0.791948 0.752214 0.225495 Sb\n0.708052 0.752214 0.725495 Sb\n0.208052 0.247786 0.774505 Sb\n0.155708 0.870739 0.406627 H\n0.655708 0.129261 0.093373 H\n0.844292 0.129261 0.593373 H\n0.344292 0.870739 0.906627 H\n0.097554 0.814451 0.341825 H\n0.597554 0.185549 0.158175 H\n0.902446 0.185549 0.658175 H\n0.402446 0.814451 0.841825 H\n0.669463 0.928491 0.074189 S\n0.169463 0.071509 0.425811 S\n0.330537 0.071509 0.925811 S\n0.830537 0.928491 0.574189 S\n0.998365 0.880047 0.199758 S\n0.498365 0.119953 0.300242 S\n0.001635 0.119953 0.800242 S\n0.501635 0.880047 0.699758 S\n0.326856 0.503705 0.248410 S\n0.826856 0.496295 0.251590 S\n0.673144 0.496295 0.751590 S\n0.173144 0.503705 0.748410 S\n0.183123 0.283874 0.135863 S\n0.683123 0.716126 0.364137 S\n0.816877 0.716126 0.864137 S\n0.316877 0.283874 0.635863 S\n0.149045 0.773849 0.404090 O\n0.649045 0.226151 0.095910 O\n0.850955 0.226151 0.595910 O\n0.350955 0.773849 0.904090 O\n",
"nsites": 44,
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"formula_full": "Cs12 Sb4 H8 S16 O4",
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"spacegroup": 14
},
{
"id": "mp-549058",
"created_at": "2022-09-04T14:39:29.291829Z",
"structure_string": "Ba4 Fe4 Se4 O2 F4\n1.0\n4.180273 0.000324 -0.850110\n-0.173291 4.176519 -0.850285\n3.892541 4.058544 19.137466\nBa Fe Se O F\n4 4 4 2 4\ndirect\n0.999987 0.999987 0.329744 Ba\n0.499987 0.499987 0.829744 Ba\n0.500013 0.500013 0.170256 Ba\n0.000013 0.000013 0.670256 Ba\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.499776 0.499780 0.409556 Se\n0.999776 0.999780 0.909556 Se\n0.000224 0.000221 0.090444 Se\n0.500224 0.500221 0.590444 Se\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.999995 0.500002 0.250006 F\n0.499995 0.000002 0.750006 F\n0.500005 0.999998 0.249994 F\n0.000005 0.499998 0.749994 F\n",
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"formula_full": "Ba4 Fe4 Se4 O2 F4",
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{
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}