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{
"id": "mp-558169",
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"structure_string": "Na8 Ca8 Al8 F48\n1.0\n5.260669 0.000000 0.000000\n0.000000 8.860526 0.000000\n0.000000 0.607872 20.588801\nNa Ca Al F\n8 8 8 48\ndirect\n0.758166 0.976328 0.317791 Na\n0.258166 0.023672 0.182209 Na\n0.241834 0.023672 0.682209 Na\n0.208174 0.041627 0.937502 Na\n0.291826 0.041627 0.437502 Na\n0.741834 0.976328 0.817791 Na\n0.708174 0.958373 0.562498 Na\n0.791826 0.958373 0.062498 Na\n0.760102 0.637810 0.688594 Ca\n0.812076 0.633900 0.935758 Ca\n0.187924 0.366100 0.064242 Ca\n0.239898 0.362190 0.311406 Ca\n0.739898 0.637810 0.188594 Ca\n0.312076 0.366100 0.564242 Ca\n0.260102 0.362190 0.811406 Ca\n0.687924 0.633900 0.435758 Ca\n0.752135 0.256371 0.180470 Al\n0.252135 0.743629 0.319530 Al\n0.190938 0.744720 0.571981 Al\n0.690938 0.255280 0.928019 Al\n0.809062 0.255280 0.428019 Al\n0.747865 0.256371 0.680470 Al\n0.309062 0.744720 0.071981 Al\n0.247865 0.743629 0.819530 Al\n0.521250 0.756397 0.872864 F\n0.461005 0.254964 0.730319 F\n0.909793 0.392966 0.734044 F\n0.590128 0.734538 0.018850 F\n0.716712 0.080400 0.466762 F\n0.863357 0.095053 0.725175 F\n0.126496 0.625878 0.017227 F\n0.136643 0.904947 0.274825 F\n0.508916 0.840138 0.131556 F\n0.056008 0.846419 0.880272 F\n0.090128 0.265462 0.481150 F\n0.978750 0.756397 0.372864 F\n0.909872 0.734538 0.518850 F\n0.038995 0.254964 0.230319 F\n0.636643 0.095053 0.225175 F\n0.098247 0.567210 0.613823 F\n0.535237 0.234106 0.372981 F\n0.464763 0.765894 0.627019 F\n0.021250 0.243603 0.627136 F\n0.626496 0.374122 0.482773 F\n0.991084 0.840138 0.631556 F\n0.409872 0.265462 0.981150 F\n0.877304 0.428708 0.136777 F\n0.373504 0.625878 0.517227 F\n0.873504 0.374122 0.982773 F\n0.556008 0.153581 0.619728 F\n0.478750 0.243603 0.127136 F\n0.035237 0.765894 0.127019 F\n0.622696 0.428708 0.636777 F\n0.901753 0.432790 0.386177 F\n0.122696 0.571292 0.863223 F\n0.598247 0.432790 0.886177 F\n0.409793 0.607034 0.765956 F\n0.216712 0.919600 0.033238 F\n0.961005 0.745036 0.769681 F\n0.538995 0.745036 0.269681 F\n0.377304 0.571292 0.363223 F\n0.943992 0.153581 0.119728 F\n0.363357 0.904947 0.774825 F\n0.283288 0.919600 0.533238 F\n0.401753 0.567210 0.113823 F\n0.590207 0.392966 0.234044 F\n0.964763 0.234106 0.872981 F\n0.783288 0.080400 0.966762 F\n0.491084 0.159862 0.868444 F\n0.090207 0.607034 0.265956 F\n0.443992 0.846419 0.380272 F\n0.008916 0.159862 0.368444 F\n",
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"elements": [
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"F"
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"volume": 959.6912546234497,
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"formula_full": "Na8 Ca8 Al8 F48",
"formula_reduced": "NaCaAlF6",
"formula_anonymous": "ABCD6",
"energy": -423.90483975,
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"updated_at": "2021-11-28T01:37:10.968000Z",
"spacegroup": 14
},
{
"id": "mp-7257",
"created_at": "2022-09-04T14:45:35.337882Z",
"structure_string": "K3 Na1 P2 O6 F2\n1.0\n2.920541 -5.058525 0.000000\n2.920541 5.058525 0.000000\n0.000000 0.000000 7.506293\nK Na P O F\n3 1 2 6 2\ndirect\n0.333333 0.666667 0.827876 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.172124 K\n0.000000 0.000000 0.000000 Na\n0.666667 0.333333 0.747110 P\n0.333333 0.666667 0.252890 P\n0.813053 0.626105 0.794609 O\n0.813053 0.186947 0.794609 O\n0.186947 0.813053 0.205391 O\n0.186947 0.373895 0.205391 O\n0.626105 0.813053 0.205391 O\n0.373895 0.186947 0.794609 O\n0.666667 0.333333 0.526132 F\n0.333333 0.666667 0.473868 F\n",
"nsites": 14,
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"elements": [
"K",
"Na",
"P",
"O",
"F"
],
"chemical_system": "F-K-Na-O-P",
"density": 2.5173111505900514,
"density_atomic": 0.06312266398473407,
"volume": 221.7903858333013,
"volume_molar": 9.540378019306072,
"formula_full": "K3 Na1 P2 O6 F2",
"formula_reduced": "K3NaP2(O3F)2",
"formula_anonymous": "AB2C2D3E6",
"energy": -87.70985285,
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"updated_at": "2021-11-28T01:37:12.799000Z",
"spacegroup": 164
},
{
"id": "mp-1102937",
"created_at": "2022-09-04T14:45:35.740015Z",
"structure_string": "Br4 N4 O4\n1.0\n6.261619 0.000000 0.000000\n0.000000 6.492868 0.000000\n0.000000 4.509926 6.552400\nBr N O\n4 4 4\ndirect\n0.629520 0.819263 0.911985 Br\n0.129520 0.180737 0.588015 Br\n0.370480 0.180737 0.088015 Br\n0.870480 0.819263 0.411985 Br\n0.173196 0.767155 0.646324 N\n0.673196 0.232845 0.853676 N\n0.826804 0.232845 0.353676 N\n0.326804 0.767155 0.146324 N\n0.336162 0.743213 0.594644 O\n0.836162 0.256787 0.905356 O\n0.663838 0.256787 0.405356 O\n0.163838 0.743213 0.094644 O\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.04504614516261391,
"volume": 266.39349397558243,
"volume_molar": 13.368825985576409,
"formula_full": "Br4 N4 O4",
"formula_reduced": "BrNO",
"formula_anonymous": "ABC",
"energy": -63.28177375,
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"updated_at": "2021-11-28T01:37:07.376000Z",
"spacegroup": 14
},
{
"id": "mp-1523148",
"created_at": "2022-09-04T14:45:36.441868Z",
"structure_string": "Ba2 La1 Sb1 O6\n1.0\n-0.000000 -4.367762 -4.367762\n4.367762 0.000000 -4.367762\n4.367762 -4.367762 -0.000000\nBa La Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Sb\n0.730835 0.269165 0.269165 O\n0.269165 0.730835 0.730835 O\n0.730835 0.269165 0.730835 O\n0.269165 0.730835 0.269165 O\n0.730835 0.730835 0.269165 O\n0.269165 0.269165 0.730835 O\n",
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"elements": [
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"density": 6.2905542465080675,
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"volume": 166.650604131027,
"volume_molar": 10.035933958160822,
"formula_full": "Ba2 La1 Sb1 O6",
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"energy": -72.82915586,
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"spacegroup": 225
},
{
"id": "mp-18245",
"created_at": "2022-09-04T14:45:35.545120Z",
"structure_string": "Na4 Co4 P4 O16\n1.0\n5.079759 0.000000 0.000000\n0.000000 6.870334 0.000000\n0.000000 0.000000 8.975021\nNa Co P O\n4 4 4 16\ndirect\n0.466064 0.750000 0.149192 Na\n0.533936 0.250000 0.850808 Na\n0.966064 0.250000 0.350808 Na\n0.033936 0.750000 0.649192 Na\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.039336 0.250000 0.676443 P\n0.460664 0.250000 0.176443 P\n0.960664 0.750000 0.323557 P\n0.539336 0.750000 0.823557 P\n0.949719 0.750000 0.147751 O\n0.449719 0.250000 0.352249 O\n0.050281 0.250000 0.852249 O\n0.550281 0.750000 0.647751 O\n0.251292 0.750000 0.883746 O\n0.751292 0.250000 0.616254 O\n0.748708 0.250000 0.116254 O\n0.248708 0.750000 0.383746 O\n0.184834 0.434294 0.621964 O\n0.684834 0.565706 0.878036 O\n0.815166 0.934294 0.378036 O\n0.315166 0.065706 0.121964 O\n0.815166 0.565706 0.378036 O\n0.315166 0.434294 0.121964 O\n0.184834 0.065706 0.621964 O\n0.684834 0.934294 0.878036 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.7511683871091632,
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"formula_full": "Na4 Co4 P4 O16",
"formula_reduced": "NaCoPO4",
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"spacegroup": 62
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{
"id": "mp-1198806",
"created_at": "2022-09-04T14:45:35.558442Z",
"structure_string": "Na2 Mo6 H58 C16 Br8 O16\n1.0\n11.724960 0.000000 0.000000\n5.777355 10.231923 0.000000\n1.104963 2.843119 12.749323\nNa Mo H C Br O\n2 6 58 16 8 16\ndirect\n0.848214 0.239826 0.354436 Na\n0.151786 0.760174 0.645564 Na\n0.316074 0.132576 0.102936 Mo\n0.683926 0.867424 0.897064 Mo\n0.519244 0.799826 0.112209 Mo\n0.480756 0.200174 0.887791 Mo\n0.648468 0.996854 0.114074 Mo\n0.351532 0.003146 0.885926 Mo\n0.132239 0.143031 0.318039 H\n0.867761 0.856969 0.681961 H\n0.712211 0.117504 0.285439 H\n0.287789 0.882496 0.714561 H\n0.866842 0.068121 0.565444 H\n0.133158 0.931879 0.434556 H\n0.009943 0.230813 0.172764 H\n0.990057 0.769187 0.827236 H\n0.670756 0.530295 0.296080 H\n0.329244 0.469705 0.703920 H\n0.085917 0.435027 0.106543 H\n0.914083 0.564973 0.893457 H\n0.031159 0.413240 0.236961 H\n0.968841 0.586760 0.763039 H\n0.195144 0.384619 0.215118 H\n0.804856 0.615381 0.784882 H\n0.516842 0.520695 0.114999 H\n0.483158 0.479305 0.885001 H\n0.494180 0.474689 0.251359 H\n0.505820 0.525311 0.748641 H\n0.371988 0.628163 0.174181 H\n0.628012 0.371837 0.825819 H\n0.947302 0.960010 0.144306 H\n0.052698 0.039990 0.855694 H\n0.956141 0.914585 0.283974 H\n0.043859 0.085415 0.716026 H\n0.936720 0.814591 0.210497 H\n0.063280 0.185409 0.789503 H\n0.182521 0.085282 0.536149 H\n0.817479 0.914718 0.463851 H\n0.239390 0.168084 0.429791 H\n0.760610 0.831916 0.570209 H\n0.076210 0.255966 0.474448 H\n0.923790 0.744034 0.525552 H\n0.483410 0.261381 0.333183 H\n0.516590 0.738619 0.666817 H\n0.578261 0.107847 0.425091 H\n0.421739 0.892153 0.574909 H\n0.561735 0.260416 0.444914 H\n0.438265 0.739584 0.555086 H\n0.682313 0.331475 0.563686 H\n0.317687 0.668525 0.436314 H\n0.720414 0.184987 0.663675 H\n0.279586 0.815013 0.336325 H\n0.813357 0.269589 0.657178 H\n0.186643 0.730411 0.342822 H\n0.831683 0.390585 0.051587 H\n0.168317 0.609415 0.948413 H\n0.916358 0.227177 0.022278 H\n0.083642 0.772823 0.977722 H\n0.766713 0.278200 0.090733 H\n0.233287 0.721800 0.909267 H\n0.776250 0.633535 0.347019 H\n0.223750 0.366465 0.652981 H\n0.691972 0.591975 0.456987 H\n0.308028 0.408025 0.543013 H\n0.863521 0.486101 0.446111 H\n0.136479 0.513899 0.553889 H\n0.116007 0.373366 0.186883 C\n0.883993 0.626634 0.813117 C\n0.478889 0.560164 0.186724 C\n0.521111 0.439836 0.813276 C\n0.907893 0.918557 0.213521 C\n0.092107 0.081443 0.786479 C\n0.153861 0.158247 0.460931 C\n0.846139 0.841753 0.539069 C\n0.572378 0.204120 0.385026 C\n0.427622 0.795880 0.614974 C\n0.762710 0.240160 0.610070 C\n0.237290 0.759840 0.389930 C\n0.857489 0.284651 0.080968 C\n0.142511 0.715349 0.919032 C\n0.769728 0.549991 0.401259 C\n0.230272 0.450009 0.598741 C\n0.232098 0.961845 0.086809 Br\n0.767902 0.038155 0.913191 Br\n0.465796 0.960491 0.271485 Br\n0.534204 0.039509 0.728515 Br\n0.440981 0.274275 0.094548 Br\n0.559019 0.725725 0.905452 Br\n0.202418 0.281970 0.915375 Br\n0.797582 0.718030 0.084625 Br\n0.156778 0.235844 0.189938 O\n0.843222 0.764156 0.810062 O\n0.543626 0.625777 0.212403 O\n0.456374 0.374223 0.787597 O\n0.769695 0.997565 0.218090 O\n0.230305 0.002435 0.781910 O\n0.107337 0.112343 0.388938 O\n0.892663 0.887657 0.611062 O\n0.687547 0.186194 0.328780 O\n0.312453 0.813806 0.671220 O\n0.852348 0.159995 0.540997 O\n0.147652 0.840005 0.459003 O\n0.925147 0.230507 0.181096 O\n0.074853 0.769493 0.818904 O\n0.748118 0.470022 0.346676 O\n0.251882 0.529978 0.653324 O\n",
"nsites": 106,
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"elements": [
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"C",
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],
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"density": 1.9188732584129007,
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"volume_molar": 8.689620181462564,
"formula_full": "Na2 Mo6 H58 C16 Br8 O16",
"formula_reduced": "NaMo3H29C8(BrO2)4",
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"energy": -565.01824474,
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"updated_at": "2021-11-28T01:37:12.246000Z",
"spacegroup": 2
},
{
"id": "mp-1031596",
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"structure_string": "Cs1 Na1 Mg6 O7\n1.0\n9.101870 0.000015 -0.000010\n0.000007 4.611728 -0.000309\n-0.000004 -0.000309 4.611535\nCs Na Mg O\n1 1 6 7\ndirect\n0.013559 0.500000 0.499999 Cs\n0.004881 0.000000 0.000000 Na\n0.496244 0.000002 0.000004 Mg\n0.498454 0.500000 0.500004 Mg\n0.264982 0.000000 0.500014 Mg\n0.721009 -0.000006 0.500006 Mg\n0.265004 0.500011 0.000000 Mg\n0.720990 0.499997 0.000013 Mg\n0.274961 -0.000010 -0.000007 O\n0.724408 0.000001 -0.000006 O\n0.714214 0.500006 0.499981 O\n0.032594 -0.000001 0.499997 O\n0.493068 -0.000001 0.499998 O\n0.032563 0.500003 0.000000 O\n0.493069 0.499996 -0.000004 O\n",
"nsites": 15,
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{
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{
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{
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{
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"structure_string": "Ba4 Ge2 Se8\n1.0\n7.180042 0.000000 0.000000\n0.000000 7.218775 0.000000\n0.000000 2.941666 8.784710\nBa Ge Se\n4 2 8\ndirect\n0.250000 0.274028 0.929344 Ba\n0.750000 0.725972 0.070656 Ba\n0.250000 0.221233 0.450289 Ba\n0.750000 0.778767 0.549711 Ba\n0.750000 0.211900 0.707069 Ge\n0.250000 0.788100 0.292931 Ge\n0.008617 0.996134 0.768165 Se\n0.508617 0.003866 0.231835 Se\n0.991383 0.003866 0.231835 Se\n0.491383 0.996134 0.768165 Se\n0.750000 0.373582 0.438888 Se\n0.250000 0.626418 0.561112 Se\n0.750000 0.411881 0.869324 Se\n0.250000 0.588119 0.130676 Se\n",
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{
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]
}