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{
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{
"id": "mp-23973",
"created_at": "2022-09-04T14:46:34.091692Z",
"structure_string": "K4 Mn4 P4 H8 O20\n1.0\n-4.928673 5.757318 0.003044\n-4.926133 -5.755147 0.001200\n-4.931058 0.002443 8.494470\nK Mn P H O\n4 4 4 8 20\ndirect\n0.205256 0.705292 0.464620 K\n0.705258 0.205309 0.464615 K\n0.169863 0.169903 0.535700 K\n0.669862 0.669903 0.535713 K\n0.481745 0.981450 0.019069 Mn\n0.001083 0.000993 0.980721 Mn\n0.981657 0.481423 0.019073 Mn\n0.501018 0.500992 0.980643 Mn\n0.316498 0.816524 0.782737 P\n0.816477 0.316528 0.782726 P\n0.099335 0.099308 0.217200 P\n0.599239 0.599333 0.217216 P\n0.679625 0.043252 0.201899 H\n0.179601 0.543257 0.201891 H\n0.245365 0.381789 0.798363 H\n0.745327 0.881763 0.798384 H\n0.543384 0.179709 0.201901 H\n0.043365 0.679687 0.201882 H\n0.881618 0.745236 0.798387 H\n0.381640 0.245239 0.798379 H\n0.545075 0.045078 0.214832 O\n0.045037 0.545073 0.214813 O\n0.760683 0.760720 0.784579 O\n0.260698 0.260730 0.784571 O\n0.270939 0.271170 0.180790 O\n0.770951 0.771169 0.180693 O\n0.952308 0.452433 0.818153 O\n0.452370 0.952386 0.818180 O\n0.985157 0.985237 0.395309 O\n0.485171 0.485282 0.395336 O\n0.380299 0.880325 0.604588 O\n0.880297 0.380315 0.604581 O\n0.178001 0.960537 0.136347 O\n0.677718 0.460654 0.136256 O\n0.096843 0.813611 0.864381 O\n0.596831 0.313609 0.864377 O\n0.460520 0.677579 0.136262 O\n0.960548 0.177470 0.136246 O\n0.313674 0.596854 0.864302 O\n0.813663 0.096873 0.864284 O\n",
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"volume": 481.7415172964439,
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"formula_full": "K4 Mn4 P4 H8 O20",
"formula_reduced": "KMnPH2O5",
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"energy": -276.36344851,
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"updated_at": "2021-11-28T01:37:39.131000Z",
"spacegroup": 31
},
{
"id": "mp-777547",
"created_at": "2022-09-04T14:46:42.689127Z",
"structure_string": "Li4 V2 P2 H2 O10\n1.0\n5.395417 0.000000 0.000000\n-0.402390 5.583522 0.000000\n-2.496006 -2.624689 6.826045\nLi V P H O\n4 2 2 2 10\ndirect\n0.465874 0.130393 0.832386 Li\n0.793655 0.425823 0.800883 Li\n0.206345 0.574177 0.199117 Li\n0.534126 0.869607 0.167614 Li\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.668931 0.374797 0.228838 P\n0.331069 0.625203 0.771162 P\n0.339491 0.076876 0.358708 H\n0.660509 0.923124 0.641292 H\n0.816275 0.061411 0.724150 O\n0.730254 0.221618 0.367517 O\n0.332896 0.338057 0.668771 O\n0.379391 0.253146 0.072764 O\n0.861548 0.351159 0.113509 O\n0.138452 0.648841 0.886491 O\n0.620609 0.746854 0.927236 O\n0.667104 0.661943 0.331229 O\n0.269746 0.778382 0.632483 O\n0.183725 0.938589 0.275850 O\n",
"nsites": 20,
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"elements": [
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"V",
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],
"chemical_system": "H-Li-O-P-V",
"density": 2.8553829908268993,
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"volume": 205.6375375387971,
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"formula_full": "Li4 V2 P2 H2 O10",
"formula_reduced": "Li2VPHO5",
"formula_anonymous": "ABCD2E5",
"energy": -140.37149802000002,
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"updated_at": "2021-11-28T01:37:48.132000Z",
"spacegroup": 2
},
{
"id": "mp-697020",
"created_at": "2022-09-04T14:46:34.265294Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n5.016798 0.000000 0.000000\n0.000000 8.288024 0.000000\n0.000000 0.000000 10.379178\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.759006 0.320699 0.820278 Li\n0.259006 0.679301 0.179722 Li\n0.259006 0.820699 0.679722 Li\n0.759006 0.179301 0.320278 Li\n0.254139 0.423962 0.661471 Al\n0.754139 0.576038 0.338529 Al\n0.754139 0.923962 0.838529 Al\n0.254139 0.076038 0.161471 Al\n0.253551 0.128717 0.855495 Si\n0.753551 0.871283 0.144505 Si\n0.753551 0.628717 0.644505 Si\n0.253551 0.371283 0.355495 Si\n0.743524 0.341909 0.063401 H\n0.243524 0.658091 0.936599 H\n0.243524 0.841909 0.436599 H\n0.743524 0.158091 0.563401 H\n0.558799 0.477078 0.005760 H\n0.058799 0.522922 0.994240 H\n0.058799 0.977078 0.494240 H\n0.558799 0.022922 0.505760 H\n0.202778 0.344288 0.508217 O\n0.702778 0.655712 0.491783 O\n0.702778 0.844288 0.991783 O\n0.202778 0.155712 0.008217 O\n0.136075 0.286431 0.778169 O\n0.636075 0.713569 0.221831 O\n0.636075 0.786431 0.721831 O\n0.136075 0.213569 0.278169 O\n0.594460 0.465435 0.694541 O\n0.094460 0.534565 0.305459 O\n0.094460 0.965435 0.805459 O\n0.594460 0.034565 0.194541 O\n0.072264 0.607505 0.680261 O\n0.572264 0.392495 0.319739 O\n0.572264 0.107505 0.819739 O\n0.072264 0.892495 0.180261 O\n0.731704 0.420522 0.993679 O\n0.231704 0.579478 0.006321 O\n0.231704 0.920522 0.506321 O\n0.731704 0.079478 0.493679 O\n",
"nsites": 40,
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"elements": [
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"Si",
"H",
"O"
],
"chemical_system": "Al-H-Li-O-Si",
"density": 2.216634512081264,
"density_atomic": 0.09268712614530138,
"volume": 431.559394098527,
"volume_molar": 6.497278543904107,
"formula_full": "Li4 Al4 Si4 H8 O20",
"formula_reduced": "LiAlSiH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -275.16528401,
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"updated_at": "2021-11-28T01:37:40.953000Z",
"spacegroup": 33
},
{
"id": "mp-851030",
"created_at": "2022-09-04T14:48:29.350907Z",
"structure_string": "Li8 Fe4 P4 H4 O20\n1.0\n9.609630 0.000000 0.000000\n0.000000 5.565404 0.000000\n0.000000 2.081391 8.064110\nLi Fe P H O\n8 4 4 4 20\ndirect\n0.837680 0.268672 0.313437 Li\n0.170399 0.332402 0.410757 Li\n0.662320 0.768672 0.313437 Li\n0.329601 0.832402 0.410757 Li\n0.670399 0.167598 0.589243 Li\n0.337680 0.231328 0.686563 Li\n0.829601 0.667598 0.589243 Li\n0.162320 0.731328 0.686563 Li\n0.131885 0.210496 0.013324 Fe\n0.368115 0.710496 0.013324 Fe\n0.631885 0.289504 0.986676 Fe\n0.868115 0.789504 0.986676 Fe\n0.477010 0.368779 0.311673 P\n0.022990 0.868779 0.311673 P\n0.977010 0.131221 0.688327 P\n0.522990 0.631221 0.688327 P\n0.375916 0.151282 0.022478 H\n0.124084 0.651282 0.022478 H\n0.875916 0.348718 0.977522 H\n0.624084 0.848718 0.977522 H\n0.815918 0.421566 0.049935 O\n0.684082 0.921566 0.049935 O\n0.473098 0.279116 0.147256 O\n0.081012 0.142563 0.262078 O\n0.026902 0.779116 0.147256 O\n0.418988 0.642563 0.262078 O\n0.630267 0.377416 0.367830 O\n0.379680 0.201914 0.439710 O\n0.869733 0.877416 0.367830 O\n0.120320 0.701914 0.439710 O\n0.879680 0.298086 0.560290 O\n0.130267 0.122584 0.632170 O\n0.620320 0.798086 0.560290 O\n0.369733 0.622584 0.632170 O\n0.581012 0.357437 0.737922 O\n0.973098 0.220884 0.852744 O\n0.918988 0.857437 0.737922 O\n0.526902 0.720884 0.852744 O\n0.315918 0.078434 0.950065 O\n0.184082 0.578434 0.950065 O\n",
"nsites": 40,
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"volume": 431.2804831736097,
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"formula_full": "Li8 Fe4 P4 H4 O20",
"formula_reduced": "Li2FePHO5",
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"energy": -273.46394758,
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"updated_at": "2021-11-28T01:39:43.264000Z",
"spacegroup": 14
},
{
"id": "mp-1235464",
"created_at": "2022-09-04T14:48:22.634055Z",
"structure_string": "Ba1 Li1 Y1 Cu2 O5\n1.0\n4.008727 0.078267 -0.004991\n0.078257 4.009635 -0.004753\n-0.009759 -0.009277 7.889768\nBa Li Y Cu O\n1 1 1 2 5\ndirect\n0.030983 0.031007 0.965805 Ba\n0.345976 0.345919 0.464749 Li\n0.929193 0.929122 0.465606 Y\n0.520332 0.520409 0.716185 Cu\n0.520184 0.520168 0.214726 Cu\n0.009748 0.488451 0.643373 O\n0.488455 0.009748 0.643396 O\n0.009955 0.488141 0.287672 O\n0.487986 0.009873 0.287710 O\n0.507183 0.507157 0.965363 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ba-Cu-Li-O-Y",
"density": 5.7670319338511975,
"density_atomic": 0.07888441662763239,
"volume": 126.7677499246043,
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"formula_full": "Ba1 Li1 Y1 Cu2 O5",
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"energy": -63.514679400000006,
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"updated_at": "2021-11-28T01:39:08.678000Z",
"spacegroup": 38
},
{
"id": "mp-1201655",
"created_at": "2022-09-04T14:41:02.897226Z",
"structure_string": "Ca4 Cu4 Ge4 H8 O20\n1.0\n-5.094426 0.000000 1.139293\n0.000663 0.000000 -5.572478\n0.000000 -16.266410 0.000000\nCa Cu Ge H O\n4 4 4 8 20\ndirect\n0.156816 0.338048 0.822065 Ca\n0.843184 0.161952 0.322065 Ca\n0.843184 0.661952 0.177935 Ca\n0.156816 0.838048 0.677935 Ca\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.489530 0.964516 0.888670 Ge\n0.510470 0.535484 0.388670 Ge\n0.510470 0.035484 0.111330 Ge\n0.489530 0.464516 0.611330 Ge\n0.687832 0.584226 0.763215 H\n0.312168 0.915774 0.263215 H\n0.312168 0.415774 0.236785 H\n0.687832 0.084226 0.736785 H\n0.862969 0.749521 0.833230 H\n0.137031 0.750479 0.333230 H\n0.137031 0.250479 0.166770 H\n0.862969 0.249521 0.666770 H\n0.408101 0.041073 0.788219 O\n0.591899 0.458927 0.288219 O\n0.591899 0.958927 0.211781 O\n0.408101 0.541073 0.711781 O\n0.339684 0.169875 0.951324 O\n0.660316 0.330125 0.451324 O\n0.660316 0.830125 0.048676 O\n0.339684 0.669875 0.548676 O\n0.839265 0.030569 0.894339 O\n0.160735 0.469431 0.394339 O\n0.160735 0.969431 0.105661 O\n0.839265 0.530569 0.605661 O\n0.346982 0.653326 0.912228 O\n0.653018 0.846674 0.412228 O\n0.653018 0.346674 0.087772 O\n0.346982 0.153326 0.587772 O\n0.867140 0.620257 0.791622 O\n0.132860 0.879743 0.291622 O\n0.132860 0.379743 0.208378 O\n0.867140 0.120257 0.708378 O\n",
"nsites": 40,
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"formula_full": "Ca4 Cu4 Ge4 H8 O20",
"formula_reduced": "CaCuGeH2O5",
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"spacegroup": 14
},
{
"id": "mp-756776",
"created_at": "2022-09-04T14:42:02.866181Z",
"structure_string": "Li4 Fe2 P2 H2 O10\n1.0\n5.388815 0.000000 0.000000\n-0.299949 5.518268 0.000000\n-2.520758 -2.448177 6.803077\nLi Fe P H O\n4 2 2 2 10\ndirect\n0.463339 0.125672 0.830787 Li\n0.792668 0.428328 0.805423 Li\n0.207332 0.571672 0.194577 Li\n0.536661 0.874328 0.169213 Li\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.673945 0.376800 0.230538 P\n0.326055 0.623200 0.769462 P\n0.332628 0.075836 0.355151 H\n0.667372 0.924164 0.644849 H\n0.820454 0.061334 0.731317 O\n0.736170 0.217210 0.371321 O\n0.334144 0.337351 0.665950 O\n0.387730 0.254254 0.072915 O\n0.873519 0.355559 0.120946 O\n0.126481 0.644441 0.879054 O\n0.612270 0.745746 0.927085 O\n0.665856 0.662649 0.334050 O\n0.263830 0.782790 0.628679 O\n0.179546 0.938666 0.268683 O\n",
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"formula_full": "Li4 Fe2 P2 H2 O10",
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},
{
"id": "mp-776954",
"created_at": "2022-09-04T14:41:17.283345Z",
"structure_string": "Li4 Mn2 P2 H2 O10\n1.0\n-0.622243 -2.026042 5.023339\n5.588992 -0.159477 0.213966\n-2.271758 7.390116 0.000205\nLi Mn P H O\n4 2 2 2 10\ndirect\n0.208668 0.575558 0.211013 Li\n0.791153 0.424643 0.788842 Li\n0.482666 0.124936 0.832367 Li\n0.518025 0.874908 0.167645 Li\n0.999593 0.999973 0.500526 Mn\n0.000086 0.000335 0.999683 Mn\n0.665377 0.377005 0.228177 P\n0.334628 0.622882 0.771775 P\n0.670360 0.916080 0.635104 H\n0.329303 0.083988 0.365110 H\n0.861976 0.356505 0.117350 O\n0.138240 0.643610 0.882822 O\n0.382188 0.247078 0.069978 O\n0.617903 0.752800 0.929750 O\n0.270271 0.772807 0.630881 O\n0.729724 0.226942 0.368924 O\n0.655242 0.663450 0.328719 O\n0.344839 0.336480 0.671220 O\n0.815472 0.061158 0.723505 O\n0.184291 0.938859 0.276604 O\n",
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"formula_full": "Li4 Mn2 P2 H2 O10",
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},
{
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"updated_at": "2021-11-28T01:35:11.314000Z",
"spacegroup": 29
},
{
"id": "mp-42227",
"created_at": "2022-09-04T14:40:32.192421Z",
"structure_string": "Cs2 Zr1 Tl1 O1 F5\n1.0\n-3.429466 3.429466 4.794236\n3.429466 -3.429466 4.794236\n3.429466 3.429466 -4.794236\nCs Zr Tl O F\n2 1 1 1 5\ndirect\n0.748346 0.248346 0.500000 Cs\n0.248346 0.748346 0.500000 Cs\n0.980998 0.980998 0.000000 Zr\n0.513067 0.513067 0.000000 Tl\n0.781170 0.781170 0.000000 O\n0.219475 0.219475 0.429712 F\n0.789763 0.219475 0.000000 F\n0.219475 0.789763 0.000000 F\n0.789763 0.789763 0.570288 F\n0.209598 0.209598 0.000000 F\n",
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"formula_full": "Cs2 Zr1 Tl1 O1 F5",
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{
"id": "mp-780580",
"created_at": "2022-09-04T14:40:27.855434Z",
"structure_string": "Li4 Mn4 P4 H8 O20\n1.0\n5.157456 0.000000 0.000000\n0.000000 8.201200 0.000000\n0.000000 0.000000 11.187080\nLi Mn P H O\n4 4 4 8 20\ndirect\n0.195042 0.122532 0.115566 Li\n0.695042 0.622532 0.384434 Li\n0.195042 0.377468 0.615566 Li\n0.695042 0.877468 0.884434 Li\n0.701326 0.311594 0.195978 Mn\n0.201326 0.811594 0.304022 Mn\n0.701326 0.188406 0.695978 Mn\n0.201326 0.688406 0.804022 Mn\n0.691134 0.911664 0.164296 P\n0.191134 0.411664 0.335704 P\n0.691134 0.588336 0.664296 P\n0.191134 0.088336 0.835704 P\n0.373289 0.570470 0.009721 H\n0.143651 0.687869 0.040406 H\n0.643651 0.187869 0.459594 H\n0.873289 0.070470 0.490279 H\n0.373289 0.929530 0.509721 H\n0.143651 0.812131 0.540406 H\n0.643651 0.312131 0.959594 H\n0.873289 0.429530 0.990279 H\n0.692079 0.403630 0.011084 O\n0.627011 0.822856 0.048475 O\n0.557569 0.083630 0.167857 O\n0.991148 0.936711 0.180157 O\n0.094021 0.314810 0.223030 O\n0.594021 0.814810 0.276970 O\n0.491148 0.436711 0.319843 O\n0.057569 0.583630 0.332143 O\n0.127011 0.322856 0.451525 O\n0.192079 0.903630 0.488916 O\n0.692079 0.096370 0.511084 O\n0.627011 0.677144 0.548475 O\n0.557569 0.416370 0.667857 O\n0.991148 0.563289 0.680157 O\n0.094021 0.185190 0.723030 O\n0.594021 0.685190 0.776970 O\n0.491148 0.063289 0.819843 O\n0.057569 0.916370 0.832143 O\n0.127011 0.177144 0.951525 O\n0.192079 0.596370 0.988916 O\n",
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},
{
"id": "mp-756078",
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"structure_string": "Li2 Fe2 P2 H4 O10\n1.0\n4.704296 0.000000 0.000000\n0.000000 5.661106 0.000000\n0.000000 0.000000 7.921918\nLi Fe P H O\n2 2 2 4 10\ndirect\n0.075361 0.000000 0.467074 Li\n0.575361 0.500000 0.532926 Li\n0.016435 0.000000 0.982060 Fe\n0.516435 0.500000 0.017940 Fe\n0.585546 0.000000 0.235688 P\n0.085546 0.500000 0.764312 P\n0.587397 0.138515 0.782215 H\n0.087397 0.361485 0.217785 H\n0.087397 0.638515 0.217785 H\n0.587397 0.861485 0.782215 H\n0.257363 0.000000 0.221471 O\n0.670574 0.000000 0.423276 O\n0.713485 0.000000 0.780018 O\n0.721047 0.216891 0.139210 O\n0.221047 0.283109 0.860790 O\n0.213485 0.500000 0.219982 O\n0.757363 0.500000 0.778529 O\n0.170574 0.500000 0.576724 O\n0.221047 0.716891 0.860790 O\n0.721047 0.783109 0.139210 O\n",
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]
}