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{
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"results": [
{
"id": "mp-558893",
"created_at": "2022-09-04T14:42:37.504040Z",
"structure_string": "Sb4 C4 S4 F44\n1.0\n3.751602 8.582583 0.000000\n-3.751602 8.582583 0.000000\n0.000000 0.327134 13.625411\nSb C S F\n4 4 4 44\ndirect\n0.785466 0.997038 0.878951 Sb\n0.002962 0.214534 0.621049 Sb\n0.214534 0.002962 0.121049 Sb\n0.997038 0.785466 0.378951 Sb\n0.592035 0.711067 0.419142 C\n0.288933 0.407965 0.080858 C\n0.407965 0.288933 0.580858 C\n0.711067 0.592035 0.919142 C\n0.825005 0.471852 0.350763 S\n0.174995 0.528148 0.649237 S\n0.471852 0.825005 0.850763 S\n0.528148 0.174995 0.149237 S\n0.351375 0.280985 0.494345 F\n0.693983 0.463031 0.928721 F\n0.280985 0.351375 0.994345 F\n0.463031 0.693983 0.428721 F\n0.049133 0.228090 0.039247 F\n0.600314 0.277484 0.179323 F\n0.408965 0.023927 0.106763 F\n0.842086 0.330688 0.503036 F\n0.669312 0.157914 0.996964 F\n0.162941 0.116669 0.735400 F\n0.116669 0.162941 0.235400 F\n0.576267 0.793210 0.750543 F\n0.863461 0.525115 0.863146 F\n0.136539 0.474885 0.136854 F\n0.277484 0.600314 0.679323 F\n0.525115 0.863461 0.363146 F\n0.883331 0.837059 0.764600 F\n0.719015 0.648625 0.005655 F\n0.330688 0.842086 0.003036 F\n0.423733 0.206790 0.249457 F\n0.771812 0.398099 0.696312 F\n0.398099 0.771812 0.196312 F\n0.648625 0.719015 0.505655 F\n0.028811 0.979735 0.130284 F\n0.976073 0.591035 0.393237 F\n0.474885 0.136539 0.636854 F\n0.793210 0.576267 0.250543 F\n0.722516 0.399686 0.320677 F\n0.399686 0.722516 0.820677 F\n0.591035 0.976073 0.893237 F\n0.536969 0.306017 0.571279 F\n0.023927 0.408965 0.606763 F\n0.601901 0.228188 0.803688 F\n0.837059 0.883331 0.264600 F\n0.979735 0.028811 0.630284 F\n0.950867 0.771910 0.960753 F\n0.020265 0.971189 0.369716 F\n0.228188 0.601901 0.303688 F\n0.971189 0.020265 0.869716 F\n0.206790 0.423733 0.749457 F\n0.771910 0.950867 0.460753 F\n0.306017 0.536969 0.071279 F\n0.228090 0.049133 0.539247 F\n0.157914 0.669312 0.496964 F\n",
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"formula_full": "Sb4 C4 S4 F44",
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"updated_at": "2021-11-28T01:36:03.045000Z",
"spacegroup": 15
},
{
"id": "mp-766037",
"created_at": "2022-09-04T14:40:43.402998Z",
"structure_string": "Li8 Sc2 Fe6 Si16 O48\n1.0\n7.356714 0.000000 0.000000\n-3.285870 8.971925 0.000000\n-0.015867 -4.137275 13.293447\nLi Sc Fe Si O\n8 2 6 16 48\ndirect\n0.064099 0.936469 0.314630 Li\n0.437971 0.563083 0.188312 Li\n0.813245 0.189037 0.062726 Li\n0.311847 0.686112 0.562047 Li\n0.188628 0.809537 0.935767 Li\n0.688359 0.313015 0.436976 Li\n0.561480 0.438416 0.810365 Li\n0.939272 0.059323 0.684181 Li\n0.011010 0.989236 0.114462 Sc\n0.762130 0.237993 0.862707 Sc\n0.240645 0.759555 0.136259 Fe\n0.260328 0.739407 0.364830 Fe\n0.489428 0.511249 0.386096 Fe\n0.511287 0.488606 0.613289 Fe\n0.739214 0.260680 0.634015 Fe\n0.990547 0.008927 0.883979 Fe\n0.655855 0.934743 0.274934 Si\n0.805401 0.602617 0.014281 Si\n0.691802 0.898874 0.487909 Si\n0.840933 0.566952 0.228426 Si\n0.907643 0.685358 0.522754 Si\n0.554751 0.848214 0.762217 Si\n0.944309 0.648359 0.736161 Si\n0.589133 0.816018 0.976537 Si\n0.408226 0.184489 0.023444 Si\n0.056089 0.355311 0.264873 Si\n0.445824 0.149106 0.238760 Si\n0.092107 0.315184 0.477204 Si\n0.160028 0.434992 0.771273 Si\n0.305483 0.100706 0.512743 Si\n0.198365 0.398685 0.987062 Si\n0.340169 0.064282 0.725232 Si\n0.798565 0.964733 0.001911 O\n0.825742 0.906158 0.207917 O\n0.739959 0.966472 0.391216 O\n0.417525 0.841170 0.044306 O\n0.240925 0.995847 0.209043 O\n0.865961 0.840297 0.514917 O\n0.300017 0.960383 0.414245 O\n0.444525 0.786853 0.246499 O\n0.992849 0.715195 0.638821 O\n0.757517 0.535997 0.111874 O\n0.950531 0.787722 0.835631 O\n0.668264 0.592724 0.295172 O\n0.016011 0.750476 0.045029 O\n0.485006 0.746471 0.456063 O\n0.880626 0.412596 0.238545 O\n0.384840 0.911594 0.735630 O\n0.546451 0.708212 0.662925 O\n0.053159 0.714046 0.255706 O\n0.696523 0.536721 0.494943 O\n0.204393 0.539319 0.085886 O\n0.502670 0.782129 0.859842 O\n0.373150 0.341183 0.014074 O\n0.919241 0.340869 0.543650 O\n0.264051 0.506640 0.296651 O\n0.737027 0.496131 0.703990 O\n0.079319 0.659656 0.455473 O\n0.633499 0.664344 0.988750 O\n0.487964 0.213854 0.140373 O\n0.797847 0.464274 0.914645 O\n0.303579 0.463213 0.505075 O\n0.950090 0.286084 0.740781 O\n0.452169 0.290799 0.336874 O\n0.620888 0.091601 0.265575 O\n0.118195 0.589722 0.763323 O\n0.512988 0.252781 0.544272 O\n0.993055 0.245583 0.956967 O\n0.333997 0.410958 0.705494 O\n0.051713 0.216926 0.165940 O\n0.241125 0.462697 0.888003 O\n0.008247 0.286771 0.361427 O\n0.548741 0.213999 0.751292 O\n0.698338 0.039243 0.586728 O\n0.132172 0.159779 0.485254 O\n0.764769 0.996981 0.792620 O\n0.580741 0.157856 0.958098 O\n0.253068 0.032655 0.609319 O\n0.168305 0.089433 0.792628 O\n0.198054 0.036319 0.992148 O\n",
"nsites": 80,
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"elements": [
"Li",
"Sc",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Sc-Si",
"density": 3.213224363137143,
"density_atomic": 0.09117649044847158,
"volume": 877.4191637175597,
"volume_molar": 6.604927136785788,
"formula_full": "Li8 Sc2 Fe6 Si16 O48",
"formula_reduced": "Li4ScFe3(SiO3)8",
"formula_anonymous": "AB3C4D8E24",
"energy": -635.10443199,
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"updated_at": "2021-11-28T01:35:11.768000Z",
"spacegroup": 1
},
{
"id": "mp-1197457",
"created_at": "2022-09-04T14:43:59.847033Z",
"structure_string": "Rb4 Ba4 Sc4 Si12 O36\n1.0\n10.331757 0.000000 0.000000\n0.000000 7.053238 0.000000\n0.000000 7.043628 12.039996\nRb Ba Sc Si O\n4 4 4 12 36\ndirect\n0.054239 0.665072 0.079244 Rb\n0.445761 0.665072 0.579244 Rb\n0.945761 0.334928 0.920756 Rb\n0.554239 0.334928 0.420756 Rb\n0.941435 0.328911 0.412420 Ba\n0.558565 0.328911 0.912420 Ba\n0.058565 0.671089 0.587580 Ba\n0.441435 0.671089 0.087580 Ba\n0.004043 0.021253 0.734970 Sc\n0.495957 0.021253 0.234970 Sc\n0.995957 0.978747 0.265030 Sc\n0.504043 0.978747 0.765030 Sc\n0.764214 0.868866 0.942090 Si\n0.735786 0.868866 0.442090 Si\n0.235786 0.131134 0.057910 Si\n0.264214 0.131134 0.557910 Si\n0.751683 0.384815 0.123198 Si\n0.748317 0.384815 0.623198 Si\n0.248317 0.615185 0.876802 Si\n0.251683 0.615185 0.376802 Si\n0.752930 0.750890 0.183292 Si\n0.747070 0.750890 0.683292 Si\n0.247070 0.249110 0.816708 Si\n0.252930 0.249110 0.316708 Si\n0.875156 0.002162 0.853193 O\n0.624844 0.002162 0.353193 O\n0.124844 0.997838 0.146807 O\n0.375156 0.997838 0.646807 O\n0.613615 0.939270 0.909472 O\n0.886385 0.939270 0.409472 O\n0.386385 0.060730 0.090528 O\n0.113615 0.060730 0.590528 O\n0.784140 0.598958 0.995855 O\n0.715860 0.598958 0.495855 O\n0.215860 0.401042 0.004145 O\n0.284140 0.401042 0.504145 O\n0.792523 0.909486 0.049692 O\n0.707477 0.909486 0.549692 O\n0.207477 0.090514 0.950308 O\n0.292523 0.090514 0.450308 O\n0.872557 0.222630 0.154305 O\n0.627443 0.222630 0.654305 O\n0.127443 0.777370 0.845695 O\n0.372557 0.777370 0.345695 O\n0.607678 0.304729 0.111695 O\n0.892322 0.304729 0.611695 O\n0.392322 0.695271 0.888305 O\n0.107678 0.695271 0.388305 O\n0.746620 0.492339 0.205966 O\n0.753380 0.492339 0.705966 O\n0.253380 0.507661 0.794034 O\n0.246620 0.507661 0.294034 O\n0.870398 0.741989 0.261672 O\n0.629602 0.741989 0.761672 O\n0.129602 0.258011 0.738328 O\n0.370398 0.258011 0.238328 O\n0.606991 0.801989 0.204687 O\n0.893009 0.801989 0.704687 O\n0.393009 0.198011 0.795313 O\n0.106991 0.198011 0.295313 O\n",
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],
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"volume": 877.3826951037944,
"volume_molar": 8.806203483838688,
"formula_full": "Rb4 Ba4 Sc4 Si12 O36",
"formula_reduced": "RbBaSc(SiO3)3",
"formula_anonymous": "ABCD3E9",
"energy": -480.80848351,
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"updated_at": "2021-11-28T01:36:29.216000Z",
"spacegroup": 14
},
{
"id": "mp-1212544",
"created_at": "2022-09-04T14:47:26.862939Z",
"structure_string": "Na3 V3 H6 O7\n1.0\n0.817336 -0.566817 -11.323625\n-5.131359 -8.030091 0.299087\n-4.710553 7.867986 0.739346\nNa V H O\n3 3 6 7\ndirect\n0.869268 0.522017 0.690909 Na\n0.907682 0.878192 0.515282 Na\n0.550228 0.893878 0.983124 Na\n0.802099 0.945311 0.856930 V\n0.046096 0.838936 0.858408 V\n0.936747 0.009507 0.191936 V\n0.729347 0.620255 0.995660 H\n0.604888 0.720984 0.133692 H\n0.672108 0.669631 0.774654 H\n0.789607 0.757459 0.176916 H\n0.491936 0.776034 0.222777 H\n0.612669 0.492761 0.735267 H\n0.663097 0.824960 0.795113 O\n0.050826 0.638280 0.765429 O\n0.876865 0.921765 0.300893 O\n0.961932 0.015052 0.989219 O\n0.729818 0.659241 0.114777 O\n0.525373 0.769526 0.129938 O\n0.689603 0.556399 0.769076 O\n",
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],
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"formula_full": "Na3 V3 H6 O7",
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{
"id": "mp-1199268",
"created_at": "2022-09-04T14:39:28.595210Z",
"structure_string": "Na8 Cr8 H16 O36\n1.0\n10.941937 0.000000 0.000000\n0.000000 6.207044 0.000000\n0.000000 1.121228 12.918079\nNa Cr H O\n8 8 16 36\ndirect\n0.801996 0.320748 0.227741 Na\n0.301996 0.679252 0.772259 Na\n0.766657 0.880752 0.469350 Na\n0.266657 0.119248 0.530650 Na\n0.312153 0.341511 0.016035 Na\n0.812153 0.658489 0.983965 Na\n0.800674 0.039583 0.755310 Na\n0.300674 0.960417 0.244690 Na\n0.618951 0.161651 0.987922 Cr\n0.118951 0.838349 0.012078 Cr\n0.618170 0.849943 0.195098 Cr\n0.118170 0.150057 0.804902 Cr\n0.611192 0.557271 0.666486 Cr\n0.111192 0.442729 0.333514 Cr\n0.564752 0.354602 0.452882 Cr\n0.064752 0.645398 0.547118 Cr\n0.961175 0.118696 0.564073 H\n0.461175 0.881304 0.435927 H\n0.855707 0.283076 0.570695 H\n0.355707 0.716924 0.429305 H\n0.923796 0.210348 0.039809 H\n0.423796 0.789652 0.960191 H\n0.001608 0.404198 0.071048 H\n0.501608 0.595802 0.928952 H\n0.980254 0.013731 0.328967 H\n0.480254 0.986269 0.671033 H\n0.896539 0.846948 0.282339 H\n0.396539 0.153052 0.717661 H\n0.479724 0.311039 0.207062 H\n0.979724 0.688961 0.792938 H\n0.355199 0.419959 0.226316 H\n0.855199 0.580041 0.773684 H\n0.646447 0.112211 0.124954 O\n0.146447 0.887789 0.875046 O\n0.646028 0.417116 0.953060 O\n0.146028 0.582884 0.046940 O\n0.707788 0.002642 0.927139 O\n0.207788 0.997358 0.072861 O\n0.476023 0.106191 0.965380 O\n0.976023 0.893809 0.034620 O\n0.718623 0.677913 0.156759 O\n0.218623 0.322087 0.843241 O\n0.631202 0.878660 0.318329 O\n0.131202 0.121340 0.681671 O\n0.479257 0.778521 0.168824 O\n0.979257 0.221479 0.831176 O\n0.624627 0.564226 0.527539 O\n0.124627 0.435774 0.472461 O\n0.714166 0.391315 0.719457 O\n0.214166 0.608685 0.280543 O\n0.473168 0.480589 0.701336 O\n0.973168 0.519411 0.298664 O\n0.637349 0.802865 0.696999 O\n0.137349 0.197135 0.303001 O\n0.597260 0.119326 0.512413 O\n0.097260 0.880674 0.487587 O\n0.627228 0.375480 0.338227 O\n0.127228 0.624520 0.661773 O\n0.416001 0.382602 0.444257 O\n0.916001 0.617398 0.555743 O\n0.872661 0.127636 0.573768 O\n0.372661 0.872364 0.426232 O\n0.917069 0.349984 0.069573 O\n0.417069 0.650016 0.930427 O\n0.893893 0.983439 0.315076 O\n0.393893 0.016561 0.684924 O\n0.392582 0.301522 0.191803 O\n0.892582 0.698478 0.808197 O\n",
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],
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"volume": 877.3582617834852,
"volume_molar": 7.769963160895702,
"formula_full": "Na8 Cr8 H16 O36",
"formula_reduced": "Na2Cr2H4O9",
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"energy": -431.76140156,
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"updated_at": "2021-11-28T01:34:43.911000Z",
"spacegroup": 4
},
{
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"updated_at": "2021-11-28T01:36:51.437000Z",
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},
{
"id": "mp-773061",
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{
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"structure_string": "Mn11 Fe1 P12 O48\n1.0\n18.103403 0.000000 0.000000\n0.000000 4.929780 0.000000\n0.000000 0.019292 9.829600\nMn Fe P O\n11 1 12 48\ndirect\n0.000000 0.930132 0.284511 Mn\n0.666335 0.930136 0.284426 Mn\n0.333665 0.930136 0.284426 Mn\n0.667201 0.567697 0.783120 Mn\n0.332799 0.567697 0.783120 Mn\n0.000000 0.569941 0.784204 Mn\n0.166770 0.430435 0.215553 Mn\n0.833230 0.430435 0.215553 Mn\n0.500000 0.431443 0.215890 Mn\n0.167004 0.071035 0.714843 Mn\n0.832996 0.071035 0.714843 Mn\n0.500000 0.041737 0.724536 Fe\n0.166777 0.915044 0.400627 P\n0.833223 0.915044 0.400627 P\n0.500000 0.913371 0.400025 P\n0.166737 0.584831 0.900599 P\n0.833263 0.584831 0.900599 P\n0.500000 0.587060 0.903913 P\n0.000000 0.415470 0.099395 P\n0.666584 0.416114 0.099270 P\n0.333416 0.416114 0.099270 P\n0.000000 0.085332 0.598961 P\n0.665286 0.084999 0.599356 P\n0.334714 0.084999 0.599356 P\n0.166820 0.853672 0.554980 O\n0.833180 0.853672 0.554980 O\n0.500000 0.850768 0.552991 O\n0.233446 0.772532 0.329352 O\n0.099995 0.772312 0.329367 O\n0.900005 0.772312 0.329367 O\n0.766554 0.772532 0.329352 O\n0.566758 0.771823 0.327480 O\n0.433242 0.771823 0.327480 O\n0.000000 0.774413 0.618522 O\n0.666297 0.773205 0.618288 O\n0.333703 0.773205 0.618288 O\n0.000000 0.726219 0.118853 O\n0.333102 0.726633 0.118580 O\n0.666898 0.726633 0.118580 O\n0.233626 0.727914 0.828952 O\n0.100115 0.727881 0.828650 O\n0.766374 0.727914 0.828952 O\n0.565814 0.735598 0.829662 O\n0.899885 0.727881 0.828650 O\n0.434186 0.735598 0.829662 O\n0.166638 0.646190 0.054357 O\n0.833362 0.646190 0.054357 O\n0.500000 0.655622 0.056506 O\n0.000000 0.354303 0.945201 O\n0.665954 0.355175 0.944974 O\n0.334046 0.355175 0.944974 O\n0.066737 0.272436 0.170841 O\n0.933263 0.272436 0.170841 O\n0.733323 0.272625 0.170524 O\n0.400164 0.273122 0.170294 O\n0.266677 0.272625 0.170524 O\n0.599836 0.273122 0.170294 O\n0.166919 0.274204 0.880759 O\n0.833081 0.274204 0.880759 O\n0.500000 0.280622 0.882566 O\n0.166731 0.225945 0.381289 O\n0.500000 0.224025 0.380128 O\n0.833269 0.225945 0.381289 O\n0.066747 0.227918 0.670546 O\n0.933253 0.227918 0.670546 O\n0.732247 0.226763 0.671639 O\n0.267753 0.226763 0.671639 O\n0.401873 0.223621 0.670649 O\n0.598127 0.223621 0.670649 O\n0.000000 0.146898 0.444982 O\n0.666080 0.146463 0.445433 O\n0.333920 0.146463 0.445433 O\n",
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]
}