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{
"id": "mp-540138",
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"structure_string": "Mo4 P4 O20\n1.0\n-7.133353 0.000000 0.000000\n3.564470 6.686721 0.000000\n-0.021833 -0.058596 -7.972190\nMo P O\n4 4 20\ndirect\n0.713962 0.471525 0.264367 Mo\n0.214841 0.967814 0.233620 Mo\n0.286038 0.528475 0.735633 Mo\n0.785159 0.032186 0.766380 Mo\n0.484554 0.245138 0.907572 P\n0.985603 0.243680 0.408091 P\n0.014397 0.756320 0.591909 P\n0.515446 0.754862 0.092428 P\n0.957257 0.895672 0.695905 O\n0.042743 0.104328 0.304095 O\n0.487071 0.251869 0.321832 O\n0.329676 0.602829 0.983220 O\n0.204981 0.876880 0.473860 O\n0.449415 0.897955 0.181569 O\n0.922167 0.360793 0.282734 O\n0.000751 0.739103 0.172637 O\n0.818369 0.611956 0.487129 O\n0.999249 0.260897 0.827363 O\n0.550585 0.102045 0.818431 O\n0.574528 0.648025 0.230747 O\n0.425472 0.351975 0.769253 O\n0.077833 0.639207 0.717266 O\n0.795019 0.123120 0.526140 O\n0.670324 0.397171 0.016780 O\n0.181631 0.388044 0.512871 O\n0.285672 0.126095 0.018845 O\n0.512929 0.748131 0.678168 O\n0.714328 0.873905 0.981155 O\n",
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{
"id": "mp-11945",
"created_at": "2022-09-04T14:47:06.452741Z",
"structure_string": "Sm2 Al8 Ni2\n1.0\n2.050221 -7.837777 0.000000\n2.050221 7.837777 0.000000\n0.000000 0.000000 6.608998\nSm Al Ni\n2 8 2\ndirect\n0.385275 0.614725 0.750000 Sm\n0.614725 0.385275 0.250000 Sm\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.578145 0.421855 0.750000 Al\n0.421855 0.578145 0.250000 Al\n0.809685 0.190315 0.052835 Al\n0.190315 0.809685 0.947165 Al\n0.190315 0.809685 0.552835 Al\n0.809685 0.190315 0.447165 Al\n0.725475 0.274525 0.750000 Ni\n0.274525 0.725475 0.250000 Ni\n",
"nsites": 12,
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],
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"density": 4.956226519709832,
"density_atomic": 0.05649656579323913,
"volume": 212.4022908563413,
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"formula_full": "Sm2 Al8 Ni2",
"formula_reduced": "SmAl4Ni",
"formula_anonymous": "ABC4",
"energy": -57.63627015,
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"updated_at": "2021-11-28T01:37:53.537000Z",
"spacegroup": 63
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{
"id": "mp-1224521",
"created_at": "2022-09-04T14:47:06.454401Z",
"structure_string": "Ho12 Si5 S28\n1.0\n9.767736 0.000000 0.000000\n4.883127 10.197890 0.000000\n4.883613 3.793268 9.471078\nHo Si S\n12 5 28\ndirect\n0.770531 0.570989 0.795242 Ho\n0.783449 0.041614 0.306366 Ho\n0.349115 0.802249 0.066640 Ho\n0.364557 0.318356 0.544232 Ho\n0.867473 0.759958 0.024543 Ho\n0.865999 0.271646 0.496902 Ho\n0.217701 0.462352 0.191550 Ho\n0.227136 0.936103 0.695355 Ho\n0.632285 0.190201 0.949044 Ho\n0.653724 0.699738 0.429570 Ho\n0.139425 0.234634 0.992734 Ho\n0.129790 0.743341 0.473919 Ho\n0.665641 0.419934 0.245002 Si\n0.667379 0.921341 0.747590 Si\n0.332966 0.501856 0.832422 Si\n0.333641 0.000080 0.332566 Si\n0.999518 0.274304 0.725889 Si\n0.583009 0.460479 0.435547 S\n0.577689 0.960512 0.938112 S\n0.894353 0.268878 0.244940 S\n0.898765 0.776908 0.754351 S\n0.528900 0.296358 0.274529 S\n0.515499 0.807901 0.783600 S\n0.419194 0.310952 0.791992 S\n0.421407 0.810801 0.292065 S\n0.102993 0.498020 0.977740 S\n0.102709 0.997743 0.479924 S\n0.478587 0.469051 0.949744 S\n0.475288 0.970129 0.451608 S\n0.667340 0.604082 0.061280 S\n0.666217 0.105247 0.562815 S\n0.327901 0.190986 0.153904 S\n0.338729 0.680029 0.642305 S\n0.762875 0.430266 0.657765 S\n0.742702 0.946750 0.152564 S\n0.088026 0.461246 0.688035 S\n0.099706 0.975580 0.182266 S\n0.158457 0.768057 0.974337 S\n0.148818 0.267696 0.494862 S\n0.258759 0.592243 0.309744 S\n0.228933 0.120236 0.789344 S\n0.903439 0.561278 0.277911 S\n0.909753 0.095211 0.764908 S\n0.860481 0.280378 0.948820 S\n0.839143 0.770488 0.489222 S\n",
"nsites": 45,
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"elements": [
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"density": 5.311044815946631,
"density_atomic": 0.04769895497213957,
"volume": 943.4168951140334,
"volume_molar": 12.625309639419703,
"formula_full": "Ho12 Si5 S28",
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"formula_anonymous": "A5B12C28",
"energy": -282.98614487,
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"updated_at": "2021-11-28T01:37:52.932000Z",
"spacegroup": 1
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{
"id": "mp-712",
"created_at": "2022-09-04T14:47:06.454604Z",
"structure_string": "Y1 Cu1\n1.0\n3.479072 0.000000 0.000000\n0.000000 3.479072 0.000000\n0.000000 0.000000 3.479072\nY Cu\n1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Cu\n",
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"density": 6.011620357136181,
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"volume": 42.11048563636177,
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"formula_full": "Y1 Cu1",
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"updated_at": "2021-11-28T01:37:57.809000Z",
"spacegroup": 221
},
{
"id": "mp-1045921",
"created_at": "2022-09-04T14:47:06.456094Z",
"structure_string": "Ta4 Ti2 Zn4 O16\n1.0\n2.964431 9.704847 0.000000\n-2.964431 9.704847 0.000000\n0.000000 0.015568 5.305133\nTa Ti Zn O\n4 2 4 16\ndirect\n0.736025 0.034881 0.266592 Ta\n0.965119 0.263975 0.233408 Ta\n0.263975 0.965119 0.733408 Ta\n0.034881 0.736025 0.766592 Ta\n0.369921 0.630079 0.250000 Ti\n0.630079 0.369921 0.750000 Ti\n0.565182 0.870124 0.225844 Zn\n0.129876 0.434818 0.274156 Zn\n0.434818 0.129876 0.774156 Zn\n0.870124 0.565182 0.725844 Zn\n0.803738 0.059400 0.924743 O\n0.940600 0.196262 0.575257 O\n0.196262 0.940600 0.075257 O\n0.059400 0.803738 0.424743 O\n0.566472 0.318094 0.408098 O\n0.681906 0.433528 0.091902 O\n0.433528 0.681906 0.591902 O\n0.318094 0.566472 0.908098 O\n0.720165 0.928801 0.573529 O\n0.071199 0.279835 0.926471 O\n0.153220 0.459714 0.644650 O\n0.540286 0.846780 0.855350 O\n0.846780 0.540286 0.355350 O\n0.459714 0.153220 0.144650 O\n0.928801 0.720165 0.073529 O\n0.279835 0.071199 0.426471 O\n",
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"elements": [
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],
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"density": 7.274004053647386,
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"volume": 305.2504486886877,
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"formula_full": "Ta4 Ti2 Zn4 O16",
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"updated_at": "2021-11-28T01:37:55.548000Z",
"spacegroup": 15
},
{
"id": "mp-1042054",
"created_at": "2022-09-04T14:47:06.462658Z",
"structure_string": "Zn4 Fe4 P8 O28\n1.0\n-3.604407 6.119849 0.575948\n0.073952 -0.031932 7.447420\n7.763346 5.839117 1.082687\nZn Fe P O\n4 4 8 28\ndirect\n0.163254 0.658501 0.491011 Zn\n0.662993 0.658723 0.991022 Zn\n0.836887 0.341289 0.509013 Zn\n0.336694 0.341560 0.008986 Zn\n0.449881 0.202132 0.707202 Fe\n0.050146 0.797771 0.792888 Fe\n0.949752 0.202271 0.207212 Fe\n0.550265 0.797784 0.292825 Fe\n0.247424 0.092745 0.436870 P\n0.747254 0.092897 0.936952 P\n0.752805 0.907058 0.563104 P\n0.252603 0.907304 0.063121 P\n0.988030 0.614746 0.210269 P\n0.488035 0.614631 0.710292 P\n0.011936 0.385303 0.789683 P\n0.511949 0.385313 0.289705 P\n0.291762 0.898401 0.397966 O\n0.791567 0.898492 0.898118 O\n0.708388 0.101477 0.601880 O\n0.208177 0.101651 0.101976 O\n0.280575 0.114064 0.584107 O\n0.780197 0.114347 0.084207 O\n0.719953 0.885607 0.415824 O\n0.219579 0.885932 0.915869 O\n0.049583 0.167660 0.401033 O\n0.549436 0.167813 0.901073 O\n0.950630 0.832165 0.598987 O\n0.450427 0.832395 0.099033 O\n0.013279 0.424399 0.631383 O\n0.513172 0.424672 0.131429 O\n0.986838 0.575373 0.368532 O\n0.486690 0.575571 0.868598 O\n0.082014 0.456280 0.134020 O\n0.582150 0.456098 0.634222 O\n0.917852 0.543830 0.865767 O\n0.417975 0.543777 0.365969 O\n0.104401 0.792561 0.170422 O\n0.604590 0.792319 0.670378 O\n0.895389 0.207609 0.829585 O\n0.395534 0.207515 0.329493 O\n0.711743 0.330082 0.330820 O\n0.211722 0.330050 0.830845 O\n0.288257 0.669909 0.669135 O\n0.788207 0.669926 0.169173 O\n",
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"volume": 510.5993110091866,
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"formula_full": "Zn4 Fe4 P8 O28",
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{
"id": "mp-974734",
"created_at": "2022-09-04T14:47:06.467287Z",
"structure_string": "K1 In1 O3\n1.0\n4.308433 0.000000 0.000000\n0.000000 4.308433 0.000000\n0.000000 0.000000 4.308433\nK In O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "K1 In1 O3",
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{
"id": "mp-1173952",
"created_at": "2022-09-04T14:47:06.467357Z",
"structure_string": "Li6 Mn4 O10\n1.0\n4.752172 0.000065 2.126621\n-0.082987 7.165150 2.617868\n-0.166189 -0.000018 5.235778\nLi Mn O\n6 4 10\ndirect\n0.500003 0.800002 0.099996 Li\n0.000002 0.799989 0.600005 Li\n0.500011 0.194669 0.902681 Li\n0.499991 0.405396 0.297283 Li\n0.500001 0.606052 0.696960 Li\n0.500001 0.993957 0.503033 Li\n0.000022 0.601591 0.199181 Mn\n0.999983 0.402081 0.798974 Mn\n0.999981 0.998373 0.000840 Mn\n0.999992 0.197875 0.401058 Mn\n0.235377 0.800022 0.880239 O\n0.764627 0.800015 0.319742 O\n0.235257 0.193859 0.678478 O\n0.235296 0.406122 0.072295 O\n0.764699 0.193870 0.127728 O\n0.764750 0.406133 0.521506 O\n0.212715 0.590131 0.445003 O\n0.212687 0.009848 0.235190 O\n0.787332 0.590148 0.964795 O\n0.787273 0.009866 0.755013 O\n",
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"volume": 180.81091454495274,
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"formula_full": "Li6 Mn4 O10",
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{
"id": "mp-1290452",
"created_at": "2022-09-04T14:47:06.470293Z",
"structure_string": "Mg4 V6 O16\n1.0\n-0.878510 5.221674 -2.812633\n-5.567017 5.038756 4.702843\n4.578113 -0.207593 4.574886\nMg V O\n4 6 16\ndirect\n0.828025 0.896789 0.552703 Mg\n0.328093 0.396897 0.053002 Mg\n0.172015 0.103102 0.447004 Mg\n0.672129 0.603209 0.947295 Mg\n0.749740 0.249992 0.750027 V\n0.271670 0.000150 0.999853 V\n0.771972 0.499839 0.500135 V\n0.249732 0.750005 0.249960 V\n0.228106 0.499828 0.500196 V\n0.727750 0.000180 0.999830 V\n0.043515 0.350387 0.437590 O\n0.543297 0.850554 0.937332 O\n0.956503 0.649442 0.562668 O\n0.456289 0.149621 0.062410 O\n0.548876 0.344915 0.442750 O\n0.048783 0.844999 0.942684 O\n0.451063 0.654999 0.557316 O\n0.951000 0.155089 0.057252 O\n0.422404 0.919878 0.314214 O\n0.922567 0.419816 0.814375 O\n0.972134 0.919805 0.313961 O\n0.472298 0.419721 0.814177 O\n0.028039 0.080203 0.685631 O\n0.528105 0.580136 0.185794 O\n0.577884 0.080265 0.685818 O\n0.078009 0.580177 0.186026 O\n",
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{
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"structure_string": "Li5 Mn8 B8 O24\n1.0\n5.286953 0.000000 0.000000\n-2.533906 4.668394 0.000000\n-0.521462 -0.597710 20.247783\nLi Mn B O\n5 8 8 24\ndirect\n0.885179 0.845040 0.661073 Li\n0.817449 0.868118 0.421811 Li\n0.839893 0.860776 0.917499 Li\n0.180524 0.163615 0.052315 Li\n0.127278 0.135519 0.288729 Li\n0.801036 0.493122 0.308850 Mn\n0.837982 0.478405 0.810455 Mn\n0.481834 0.189564 0.437113 Mn\n0.502941 0.183867 0.936484 Mn\n0.534856 0.834025 0.062779 Mn\n0.471481 0.823176 0.560431 Mn\n0.170823 0.521215 0.184752 Mn\n0.200667 0.491000 0.687631 Mn\n0.858214 0.502093 0.063321 B\n0.841490 0.485072 0.562913 B\n0.490952 0.152996 0.187800 B\n0.517109 0.150965 0.685392 B\n0.479019 0.844561 0.310217 B\n0.502941 0.850094 0.813540 B\n0.136380 0.508886 0.436602 B\n0.170816 0.508351 0.937401 B\n0.901737 0.544492 0.415352 O\n0.935631 0.534634 0.909087 O\n0.758660 0.380518 0.206838 O\n0.889768 0.768746 0.057819 O\n0.766732 0.390811 0.712670 O\n0.604525 0.256545 0.043373 O\n0.628432 0.225034 0.536171 O\n0.444434 0.078120 0.330272 O\n0.799043 0.716302 0.568499 O\n0.509669 0.109553 0.832724 O\n0.737380 0.847973 0.319183 O\n0.734944 0.807908 0.821696 O\n0.245271 0.174180 0.193934 O\n0.259253 0.139701 0.683652 O\n0.488025 0.900108 0.165744 O\n0.553971 0.922140 0.658554 O\n0.388968 0.756238 0.462128 O\n0.131446 0.253369 0.431166 O\n0.422746 0.756078 0.955974 O\n0.234195 0.597518 0.283065 O\n0.140807 0.241151 0.948633 O\n0.243360 0.636854 0.785691 O\n0.095029 0.464152 0.087754 O\n0.102493 0.497420 0.584771 O\n",
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],
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"density": 3.1389525417176203,
"density_atomic": 0.09004551456365978,
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"formula_full": "Li5 Mn8 B8 O24",
"formula_reduced": "Li5Mn8(BO3)8",
"formula_anonymous": "A5B8C8D24",
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"updated_at": "2021-11-28T01:37:58.381000Z",
"spacegroup": 1
},
{
"id": "mp-777764",
"created_at": "2022-09-04T14:47:06.491045Z",
"structure_string": "Li2 Fe2 P6 H16 O26\n1.0\n7.122986 0.000000 0.000000\n1.554159 7.535604 0.000000\n2.729268 0.495603 9.571069\nLi Fe P H O\n2 2 6 16 26\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.814899 0.807639 0.762183 Fe\n0.185101 0.192361 0.237817 Fe\n0.327529 0.805609 0.742906 P\n0.238187 0.805510 0.477882 P\n0.595557 0.462152 0.730944 P\n0.404443 0.537848 0.269056 P\n0.761813 0.194490 0.522118 P\n0.672471 0.194391 0.257094 P\n0.359265 0.982421 0.967566 H\n0.818888 0.818055 0.430460 H\n0.308952 0.863806 0.103527 H\n0.920277 0.741271 0.205097 H\n0.690349 0.694285 0.398721 H\n0.857169 0.662972 0.009465 H\n0.649920 0.625512 0.003463 H\n0.099806 0.659854 0.084164 H\n0.900194 0.340146 0.915836 H\n0.350080 0.374488 0.996537 H\n0.142831 0.337028 0.990535 H\n0.309651 0.305715 0.601279 H\n0.079723 0.258729 0.794903 H\n0.691048 0.136194 0.896473 H\n0.181112 0.181945 0.569540 H\n0.640735 0.017579 0.032434 H\n0.477861 0.878010 0.790988 O\n0.270530 0.985695 0.063227 O\n0.192511 0.960241 0.381128 O\n0.363010 0.860279 0.575971 O\n0.111447 0.853992 0.813828 O\n0.976043 0.747523 0.101540 O\n0.827025 0.713684 0.379684 O\n0.786962 0.626322 0.944982 O\n0.761719 0.564842 0.674418 O\n0.075815 0.712515 0.565211 O\n0.415523 0.655070 0.393079 O\n0.381639 0.589661 0.746228 O\n0.413333 0.651588 0.136429 O\n0.586667 0.348412 0.863571 O\n0.618361 0.410339 0.253772 O\n0.584477 0.344930 0.606921 O\n0.924185 0.287485 0.434789 O\n0.238281 0.435158 0.325582 O\n0.213038 0.373678 0.055018 O\n0.172975 0.286316 0.620316 O\n0.023957 0.252477 0.898460 O\n0.888553 0.146008 0.186172 O\n0.636990 0.139721 0.424029 O\n0.807489 0.039759 0.618872 O\n0.729470 0.014305 0.936773 O\n0.522139 0.121990 0.209012 O\n",
"nsites": 52,
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"elements": [
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],
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"density": 2.4032815828805227,
"density_atomic": 0.10121916206977695,
"volume": 513.7367168101334,
"volume_molar": 5.949605427328619,
"formula_full": "Li2 Fe2 P6 H16 O26",
"formula_reduced": "LiFeP3H8O13",
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"updated_at": "2021-11-28T01:37:56.441000Z",
"spacegroup": 2
},
{
"id": "mp-1221158",
"created_at": "2022-09-04T14:47:06.494371Z",
"structure_string": "Na4 Sc1 In3 Si8 O24\n1.0\n4.617582 6.202380 0.000000\n-4.617582 6.202380 0.000000\n0.000000 5.517677 8.403232\nNa Sc In Si O\n4 1 3 8 24\ndirect\n0.427307 0.572693 0.500000 Na\n0.928150 0.071850 0.000000 Na\n0.072760 0.428654 0.249913 Na\n0.571346 0.927240 0.750087 Na\n0.016026 0.983974 0.500000 Sc\n0.518995 0.481005 0.000000 In\n0.478968 0.018170 0.251336 In\n0.981830 0.521032 0.748664 In\n0.714353 0.289910 0.705782 Si\n0.212762 0.790902 0.207561 Si\n0.710090 0.285647 0.294218 Si\n0.209098 0.787238 0.792439 Si\n0.787534 0.708655 0.043723 Si\n0.286759 0.208317 0.543087 Si\n0.791683 0.713241 0.456913 Si\n0.291345 0.212466 0.956277 Si\n0.840208 0.099492 0.668053 O\n0.335621 0.596668 0.177318 O\n0.900508 0.159792 0.331947 O\n0.403332 0.664379 0.822682 O\n0.664330 0.903213 0.072931 O\n0.164594 0.403042 0.572729 O\n0.596958 0.835406 0.427271 O\n0.096787 0.335670 0.927069 O\n0.751822 0.480548 0.535725 O\n0.251640 0.980128 0.035681 O\n0.519452 0.248178 0.464275 O\n0.019872 0.748360 0.964319 O\n0.750195 0.518127 0.214671 O\n0.249040 0.019650 0.714826 O\n0.980350 0.750960 0.285174 O\n0.481873 0.249805 0.785329 O\n0.754875 0.342731 0.831122 O\n0.249327 0.846334 0.333067 O\n0.657269 0.245125 0.168878 O\n0.153666 0.750673 0.666933 O\n0.746232 0.656165 0.918394 O\n0.241023 0.151816 0.422339 O\n0.848184 0.758977 0.577661 O\n0.343835 0.253768 0.081606 O\n",
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],
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"formula_full": "Na4 Sc1 In3 Si8 O24",
"formula_reduced": "Na4ScIn3(SiO3)8",
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"energy": -299.19989731,
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}
]
}