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{
"id": "mp-1225077",
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"structure_string": "K22 Li8 Ta30 O90\n1.0\n0.000000 0.000000 4.027740\n12.849617 12.849617 0.000000\n-25.734344 12.884727 0.000000\nK Li Ta O\n22 8 30 90\ndirect\n0.000000 0.057419 0.614836 K\n0.000000 0.724237 0.948475 K\n0.000000 0.390822 0.281645 K\n0.000000 0.608831 0.717662 K\n-0.000000 0.275935 0.051870 K\n0.000000 0.942177 0.384355 K\n0.000000 0.674138 0.500354 K\n0.000000 0.340852 0.833289 K\n0.000000 0.007402 0.167066 K\n-0.000000 0.992438 0.833289 K\n0.000000 0.659663 0.167066 K\n-0.000000 0.326217 0.500354 K\n0.000000 0.830832 0.665907 K\n0.000000 0.500331 0.000140 K\n0.000000 0.164430 0.332724 K\n0.000000 0.335074 0.665907 K\n0.000000 0.999810 0.000140 K\n0.000000 0.668295 0.332724 K\n0.000000 0.792537 0.085073 K\n0.000000 0.459167 0.418336 K\n0.000000 0.123418 0.746835 K\n0.000000 0.209884 0.919769 K\n0.000000 0.875739 0.251478 Li\n0.000000 0.542392 0.584784 Li\n0.000000 0.541504 0.833309 Li\n0.000000 0.208431 0.166790 Li\n0.000000 0.874998 0.500065 Li\n0.000000 0.458358 0.166790 Li\n-0.000000 0.125067 0.500065 Li\n0.000000 0.791806 0.833309 Li\n0.500000 0.501408 0.502815 Ta\n0.500000 0.166657 0.833312 Ta\n0.500000 0.834790 0.169580 Ta\n0.500000 0.000214 0.500428 Ta\n0.500000 0.666645 0.833288 Ta\n0.500000 0.333543 0.167087 Ta\n0.500000 0.990750 0.708894 Ta\n0.500000 0.658761 0.042967 Ta\n0.500000 0.325137 0.376201 Ta\n0.500000 0.670382 0.622851 Ta\n0.500000 0.342307 0.957698 Ta\n0.500000 0.003777 0.289571 Ta\n0.500000 0.781422 0.427606 Ta\n0.500000 0.447930 0.760890 Ta\n0.500000 0.114455 0.094970 Ta\n0.500000 0.885629 0.905236 Ta\n0.500000 0.553740 0.238905 Ta\n0.500000 0.220363 0.571863 Ta\n0.500000 0.851500 0.571863 Ta\n0.500000 0.519606 0.905236 Ta\n0.500000 0.185164 0.238905 Ta\n0.500000 0.812960 0.760890 Ta\n0.500000 0.480516 0.094970 Ta\n0.500000 0.146183 0.427606 Ta\n0.500000 0.452469 0.622851 Ta\n0.500000 0.115390 0.957698 Ta\n0.500000 0.785794 0.289571 Ta\n0.500000 0.218143 0.708894 Ta\n0.500000 0.884207 0.042967 Ta\n0.500000 0.551063 0.376201 Ta\n0.500000 0.062964 0.780075 O\n0.500000 0.730961 0.114899 O\n0.500000 0.397613 0.448257 O\n0.500000 0.603625 0.553093 O\n0.500000 0.270229 0.886480 O\n0.500000 0.936949 0.219726 O\n0.500000 0.896595 0.449623 O\n0.500000 0.563322 0.782938 O\n0.500000 0.229905 0.116530 O\n0.500000 0.770081 0.883434 O\n0.500000 0.437256 0.216777 O\n0.500000 0.103899 0.550031 O\n0.500000 0.946131 0.550031 O\n0.500000 0.613353 0.883434 O\n0.500000 0.279522 0.216777 O\n0.500000 0.719616 0.782938 O\n0.500000 0.386625 0.116530 O\n0.500000 0.053029 0.449623 O\n0.500000 0.449468 0.553093 O\n0.500000 0.116250 0.886480 O\n0.500000 0.782777 0.219726 O\n0.500000 0.217110 0.780075 O\n0.500000 0.883940 0.114899 O\n0.500000 0.550642 0.448257 O\n0.500000 0.923926 0.640319 O\n0.500000 0.591486 0.974121 O\n0.500000 0.257859 0.307551 O\n0.500000 0.740308 0.691522 O\n0.500000 0.409021 0.026171 O\n0.500000 0.073655 0.358147 O\n0.500000 0.666044 0.403285 O\n0.500000 0.333019 0.736493 O\n0.500000 0.999136 0.070180 O\n0.500000 0.000509 0.929858 O\n0.500000 0.668695 0.263330 O\n0.500000 0.335365 0.596612 O\n0.500000 0.761246 0.596612 O\n0.500000 0.429349 0.929858 O\n0.500000 0.094637 0.263330 O\n0.500000 0.903473 0.736493 O\n0.500000 0.571045 0.070180 O\n0.500000 0.237243 0.403285 O\n0.500000 0.451214 0.691522 O\n0.500000 0.117151 0.026171 O\n0.500000 0.784491 0.358147 O\n0.500000 0.216394 0.640319 O\n0.500000 0.882635 0.974121 O\n0.500000 0.549691 0.307551 O\n0.000000 0.985515 0.706000 O\n0.000000 0.654495 0.040175 O\n0.000000 0.320840 0.373497 O\n0.000000 0.664626 0.622362 O\n0.000000 0.347468 0.960558 O\n-0.000000 0.997943 0.289018 O\n0.000000 0.783440 0.431269 O\n0.000000 0.450202 0.764596 O\n0.000000 0.116739 0.098552 O\n0.000000 0.883111 0.901392 O\n-0.000000 0.550441 0.235010 O\n0.000000 0.217098 0.568190 O\n0.000000 0.851091 0.568190 O\n0.000000 0.518280 0.901392 O\n0.000000 0.184571 0.235010 O\n0.000000 0.814393 0.764596 O\n0.000000 0.481813 0.098552 O\n-0.000000 0.147830 0.431269 O\n0.000000 0.457735 0.622362 O\n-0.000000 0.113089 0.960558 O\n0.000000 0.791075 0.289018 O\n0.000000 0.220484 0.706000 O\n0.000000 0.885680 0.040175 O\n0.000000 0.552658 0.373497 O\n0.500000 0.095693 0.691387 O\n0.500000 0.762969 0.025939 O\n0.500000 0.429634 0.359266 O\n0.500000 0.569544 0.639088 O\n0.500000 0.237613 0.975226 O\n0.500000 0.902858 0.305715 O\n0.500000 0.791024 0.499606 O\n0.500000 0.457989 0.832976 O\n0.500000 0.124277 0.166811 O\n0.500000 0.874988 0.832976 O\n0.500000 0.542534 0.166811 O\n0.500000 0.208582 0.499606 O\n0.000000 0.504607 0.509214 O\n0.000000 0.166656 0.833312 O\n0.000000 0.837930 0.175861 O\n0.000000 0.999966 0.499932 O\n0.000000 0.666632 0.833262 O\n0.000000 0.333326 0.166654 O\n",
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"elements": [
"K",
"Li",
"Ta",
"O"
],
"chemical_system": "K-Li-O-Ta",
"density": 6.466995578255343,
"density_atomic": 0.07504777578526671,
"volume": 1998.7267901075866,
"volume_molar": 8.024409380540574,
"formula_full": "K22 Li8 Ta30 O90",
"formula_reduced": "K11Li4Ta15O45",
"formula_anonymous": "A4B11C15D45",
"energy": -1295.70117838,
"energy_per_atom": -8.638007855866668,
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"energy_uncorrected": -1233.87117838,
"band_gap": 2.1207000000000003,
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"is_magnetic": false,
"total_magnetization": 5.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.186000Z",
"spacegroup": 38
},
{
"id": "mp-1187343",
"created_at": "2022-09-04T14:47:00.812684Z",
"structure_string": "Rb1 Mg149\n1.0\n13.882103 -8.014839 -0.000000\n-0.000000 16.029678 0.000000\n0.000000 0.000000 15.677933\nRb Mg\n1 149\ndirect\n0.000000 -0.000000 0.000000 Rb\n0.600550 0.201100 0.000000 Mg\n0.798871 0.201128 0.000000 Mg\n0.402258 0.201129 0.000000 Mg\n0.002407 0.212420 0.000000 Mg\n0.210013 0.212420 0.000000 Mg\n0.600550 0.399449 0.000000 Mg\n0.798900 0.399450 0.000000 Mg\n0.000527 0.403049 0.000000 Mg\n0.402522 0.403050 0.000000 Mg\n0.202020 0.404042 0.000000 Mg\n0.596950 0.597478 0.000000 Mg\n0.000527 0.597478 0.000000 Mg\n0.798871 0.597742 0.000000 Mg\n0.399337 0.600663 0.000000 Mg\n0.201326 0.600663 0.000000 Mg\n0.002407 0.789987 0.000000 Mg\n0.787580 0.789987 0.000000 Mg\n0.202020 0.797979 0.000000 Mg\n0.595958 0.797980 0.000000 Mg\n0.399337 0.798674 0.000000 Mg\n0.787580 0.997593 0.000000 Mg\n0.210013 0.997594 0.000000 Mg\n0.596950 0.999472 0.000000 Mg\n0.402522 0.999473 0.000000 Mg\n0.263240 0.131620 0.165212 Mg\n0.868380 0.131620 0.165212 Mg\n0.868380 0.736760 0.165212 Mg\n0.666667 0.333333 0.166235 Mg\n0.465793 0.133109 0.166527 Mg\n0.667317 0.133110 0.166527 Mg\n0.866890 0.332683 0.166527 Mg\n0.465793 0.332683 0.166527 Mg\n0.866890 0.534207 0.166527 Mg\n0.667317 0.534208 0.166527 Mg\n0.267100 0.534199 0.167345 Mg\n0.465801 0.732900 0.167345 Mg\n0.267100 0.732900 0.167345 Mg\n0.466490 0.533510 0.167842 Mg\n0.067021 0.533510 0.167842 Mg\n0.466490 0.932979 0.167842 Mg\n0.268493 0.336318 0.168103 Mg\n0.067826 0.336319 0.168103 Mg\n0.663682 0.731507 0.168103 Mg\n0.067826 0.731507 0.168103 Mg\n0.268493 0.932174 0.168103 Mg\n0.663682 0.932174 0.168103 Mg\n0.070597 0.141193 0.175905 Mg\n0.070597 0.929403 0.175905 Mg\n0.858807 0.929403 0.175905 Mg\n0.400096 0.200048 0.332726 Mg\n0.799952 0.200048 0.332726 Mg\n0.799952 0.599904 0.332726 Mg\n0.600104 0.200209 0.333095 Mg\n0.600104 0.399895 0.333095 Mg\n0.799791 0.399895 0.333095 Mg\n0.400048 0.599952 0.333867 Mg\n0.199904 0.599952 0.333867 Mg\n0.400048 0.800096 0.333867 Mg\n0.200087 0.400172 0.333851 Mg\n0.200087 0.799913 0.333851 Mg\n0.599828 0.799913 0.333851 Mg\n0.599380 0.000219 0.333984 Mg\n0.400839 0.000219 0.333984 Mg\n0.999781 0.400620 0.333984 Mg\n0.400839 0.400620 0.333984 Mg\n0.999781 0.599161 0.333984 Mg\n0.599380 0.599161 0.333984 Mg\n0.000000 -0.000000 0.333894 Mg\n0.201799 0.000557 0.335453 Mg\n0.798758 0.000557 0.335453 Mg\n0.201799 0.201242 0.335453 Mg\n0.999443 0.201242 0.335453 Mg\n0.999443 0.798201 0.335453 Mg\n0.798758 0.798201 0.335453 Mg\n0.066786 0.133571 0.500000 Mg\n0.866174 0.133826 0.500000 Mg\n0.267651 0.133826 0.500000 Mg\n0.667096 0.134125 0.500000 Mg\n0.467029 0.134125 0.500000 Mg\n0.467029 0.332904 0.500000 Mg\n0.865876 0.332904 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266891 0.334196 0.500000 Mg\n0.067305 0.334196 0.500000 Mg\n0.667096 0.532971 0.500000 Mg\n0.865876 0.532971 0.500000 Mg\n0.066803 0.533402 0.500000 Mg\n0.466599 0.533402 0.500000 Mg\n0.266899 0.533797 0.500000 Mg\n0.866174 0.732349 0.500000 Mg\n0.665804 0.733109 0.500000 Mg\n0.067305 0.733109 0.500000 Mg\n0.466203 0.733101 0.500000 Mg\n0.266899 0.733102 0.500000 Mg\n0.266891 0.932695 0.500000 Mg\n0.665804 0.932696 0.500000 Mg\n0.066786 0.933214 0.500000 Mg\n0.866429 0.933214 0.500000 Mg\n0.466599 0.933197 0.500000 Mg\n0.201799 0.000557 0.664547 Mg\n0.798758 0.000557 0.664547 Mg\n0.201799 0.201242 0.664547 Mg\n0.999443 0.201242 0.664547 Mg\n0.999443 0.798201 0.664547 Mg\n0.798758 0.798201 0.664547 Mg\n0.000000 -0.000000 0.666107 Mg\n0.599380 0.000219 0.666016 Mg\n0.400839 0.000219 0.666016 Mg\n0.999781 0.400620 0.666016 Mg\n0.400839 0.400620 0.666016 Mg\n0.999781 0.599161 0.666016 Mg\n0.599380 0.599161 0.666016 Mg\n0.200087 0.400172 0.666149 Mg\n0.200087 0.799913 0.666149 Mg\n0.599828 0.799913 0.666149 Mg\n0.400048 0.599952 0.666132 Mg\n0.199904 0.599952 0.666132 Mg\n0.400048 0.800096 0.666132 Mg\n0.600104 0.200209 0.666905 Mg\n0.600104 0.399895 0.666905 Mg\n0.799791 0.399895 0.666905 Mg\n0.400096 0.200048 0.667275 Mg\n0.799952 0.200048 0.667275 Mg\n0.799952 0.599904 0.667275 Mg\n0.070597 0.141193 0.824095 Mg\n0.070597 0.929403 0.824095 Mg\n0.858807 0.929403 0.824095 Mg\n0.268493 0.336318 0.831897 Mg\n0.067826 0.336319 0.831897 Mg\n0.663682 0.731507 0.831897 Mg\n0.067826 0.731507 0.831897 Mg\n0.268493 0.932174 0.831897 Mg\n0.663682 0.932174 0.831897 Mg\n0.466490 0.533510 0.832158 Mg\n0.067021 0.533510 0.832158 Mg\n0.466490 0.932979 0.832158 Mg\n0.267100 0.534199 0.832656 Mg\n0.465801 0.732900 0.832656 Mg\n0.267100 0.732900 0.832656 Mg\n0.465793 0.133109 0.833474 Mg\n0.667317 0.133110 0.833474 Mg\n0.866890 0.332683 0.833474 Mg\n0.465793 0.332683 0.833474 Mg\n0.866890 0.534207 0.833474 Mg\n0.667317 0.534208 0.833474 Mg\n0.666667 0.333333 0.833765 Mg\n0.263240 0.131620 0.834788 Mg\n0.868380 0.131620 0.834788 Mg\n0.868380 0.736760 0.834788 Mg\n",
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"elements": [
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"chemical_system": "Mg-Rb",
"density": 1.764381934792877,
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"volume": 3488.742091208381,
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"formula_full": "Rb1 Mg149",
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"energy": -241.24587488,
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"updated_at": "2021-11-28T01:37:48.137000Z",
"spacegroup": 187
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{
"id": "mp-1184449",
"created_at": "2022-09-04T14:47:07.504917Z",
"structure_string": "Ca1 Mg149\n1.0\n13.843078 -7.992309 0.000000\n0.000000 15.984617 0.000000\n0.000000 0.000000 15.656876\nCa Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Ca\n0.600147 0.200293 0.000000 Mg\n0.400941 0.200471 0.000000 Mg\n0.799529 0.200471 0.000000 Mg\n0.002493 0.206355 0.000000 Mg\n0.203862 0.206355 0.000000 Mg\n0.600147 0.399853 0.000000 Mg\n0.799707 0.399853 0.000000 Mg\n0.000245 0.401055 0.000000 Mg\n0.400811 0.401056 0.000000 Mg\n0.201567 0.403135 0.000000 Mg\n0.799529 0.599059 0.000000 Mg\n0.000245 0.599189 0.000000 Mg\n0.598945 0.599190 0.000000 Mg\n0.200585 0.600292 0.000000 Mg\n0.399708 0.600293 0.000000 Mg\n0.793645 0.796138 0.000000 Mg\n0.002493 0.796138 0.000000 Mg\n0.596865 0.798433 0.000000 Mg\n0.201567 0.798433 0.000000 Mg\n0.399708 0.799415 0.000000 Mg\n0.793645 0.997506 0.000000 Mg\n0.203862 0.997507 0.000000 Mg\n0.400811 0.999755 0.000000 Mg\n0.598945 0.999755 0.000000 Mg\n0.264252 0.132126 0.165210 Mg\n0.867874 0.132126 0.165210 Mg\n0.867874 0.735748 0.165210 Mg\n0.666666 0.333333 0.166290 Mg\n0.465896 0.133058 0.166573 Mg\n0.667162 0.133058 0.166573 Mg\n0.465896 0.332838 0.166573 Mg\n0.866942 0.332838 0.166573 Mg\n0.667162 0.534104 0.166573 Mg\n0.866942 0.534104 0.166573 Mg\n0.066711 0.533356 0.167352 Mg\n0.466644 0.533356 0.167352 Mg\n0.466644 0.933289 0.167352 Mg\n0.267046 0.534093 0.167368 Mg\n0.465908 0.732954 0.167368 Mg\n0.267046 0.732954 0.167368 Mg\n0.267745 0.335441 0.167734 Mg\n0.067696 0.335442 0.167734 Mg\n0.664559 0.732255 0.167734 Mg\n0.067696 0.732255 0.167734 Mg\n0.267745 0.932305 0.167734 Mg\n0.664559 0.932305 0.167734 Mg\n0.068373 0.136746 0.170771 Mg\n0.863254 0.931627 0.170771 Mg\n0.068373 0.931627 0.170771 Mg\n0.399955 0.199978 0.332902 Mg\n0.800022 0.199979 0.332902 Mg\n0.800022 0.600044 0.332902 Mg\n0.600066 0.200131 0.333038 Mg\n0.799869 0.399934 0.333038 Mg\n0.600066 0.399934 0.333038 Mg\n0.400502 0.000223 0.333797 Mg\n0.599720 0.000223 0.333797 Mg\n0.400502 0.400280 0.333797 Mg\n0.999777 0.400280 0.333797 Mg\n0.999777 0.599497 0.333797 Mg\n0.599720 0.599497 0.333797 Mg\n0.199883 0.599941 0.333813 Mg\n0.400058 0.599941 0.333813 Mg\n0.400058 0.800117 0.333813 Mg\n0.200215 0.400431 0.334018 Mg\n0.599570 0.799785 0.334018 Mg\n0.200215 0.799785 0.334018 Mg\n0.799340 0.000157 0.334008 Mg\n0.200819 0.000158 0.334008 Mg\n0.999842 0.200660 0.334008 Mg\n0.200819 0.200661 0.334008 Mg\n0.999842 0.799181 0.334008 Mg\n0.799340 0.799181 0.334008 Mg\n0.000000 0.000000 0.334249 Mg\n0.066784 0.133568 0.500000 Mg\n0.866410 0.133589 0.500000 Mg\n0.267180 0.133589 0.500000 Mg\n0.466965 0.133962 0.500000 Mg\n0.666997 0.133962 0.500000 Mg\n0.466965 0.333003 0.500000 Mg\n0.866038 0.333003 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266825 0.333731 0.500000 Mg\n0.066906 0.333731 0.500000 Mg\n0.866038 0.533035 0.500000 Mg\n0.666997 0.533035 0.500000 Mg\n0.066519 0.533259 0.500000 Mg\n0.466740 0.533259 0.500000 Mg\n0.266823 0.533647 0.500000 Mg\n0.866410 0.732820 0.500000 Mg\n0.666270 0.733174 0.500000 Mg\n0.066906 0.733175 0.500000 Mg\n0.466353 0.733176 0.500000 Mg\n0.266823 0.733177 0.500000 Mg\n0.266825 0.933095 0.500000 Mg\n0.666270 0.933095 0.500000 Mg\n0.866432 0.933215 0.500000 Mg\n0.066784 0.933216 0.500000 Mg\n0.466740 0.933481 0.500000 Mg\n0.000000 0.000000 0.665751 Mg\n0.799340 0.000157 0.665992 Mg\n0.200819 0.000158 0.665992 Mg\n0.999842 0.200660 0.665992 Mg\n0.200819 0.200661 0.665992 Mg\n0.999842 0.799181 0.665992 Mg\n0.799340 0.799181 0.665992 Mg\n0.200215 0.400431 0.665982 Mg\n0.599570 0.799785 0.665982 Mg\n0.200215 0.799785 0.665982 Mg\n0.199883 0.599941 0.666187 Mg\n0.400058 0.599941 0.666187 Mg\n0.400058 0.800117 0.666187 Mg\n0.400502 0.000223 0.666203 Mg\n0.599720 0.000223 0.666203 Mg\n0.400502 0.400280 0.666203 Mg\n0.999777 0.400280 0.666203 Mg\n0.999777 0.599497 0.666203 Mg\n0.599720 0.599497 0.666203 Mg\n0.600066 0.200131 0.666962 Mg\n0.799869 0.399934 0.666962 Mg\n0.600066 0.399934 0.666962 Mg\n0.399955 0.199978 0.667097 Mg\n0.800022 0.199979 0.667097 Mg\n0.800022 0.600044 0.667097 Mg\n0.068373 0.136746 0.829229 Mg\n0.863254 0.931627 0.829229 Mg\n0.068373 0.931627 0.829229 Mg\n0.267745 0.335441 0.832266 Mg\n0.067696 0.335442 0.832266 Mg\n0.664559 0.732255 0.832266 Mg\n0.067696 0.732255 0.832266 Mg\n0.267745 0.932305 0.832266 Mg\n0.664559 0.932305 0.832266 Mg\n0.267046 0.534093 0.832632 Mg\n0.465908 0.732954 0.832632 Mg\n0.267046 0.732954 0.832632 Mg\n0.066711 0.533356 0.832648 Mg\n0.466644 0.533356 0.832648 Mg\n0.466644 0.933289 0.832648 Mg\n0.465896 0.133058 0.833428 Mg\n0.667162 0.133058 0.833428 Mg\n0.465896 0.332838 0.833428 Mg\n0.866942 0.332838 0.833428 Mg\n0.667162 0.534104 0.833428 Mg\n0.866942 0.534104 0.833428 Mg\n0.666666 0.333333 0.833710 Mg\n0.264252 0.132126 0.834790 Mg\n0.867874 0.132126 0.834790 Mg\n0.867874 0.735748 0.834790 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.7549746643420718,
"density_atomic": 0.04329634606646207,
"volume": 3464.4955897604486,
"volume_molar": 13.909120069291088,
"formula_full": "Ca1 Mg149",
"formula_reduced": "CaMg149",
"formula_anonymous": "AB149",
"energy": -244.38903289,
"energy_per_atom": -1.6292602192666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.38903289,
"band_gap": 0.4999000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.797000Z",
"spacegroup": 187
},
{
"id": "mp-1185642",
"created_at": "2022-09-04T14:46:27.093233Z",
"structure_string": "Mg149 Zn1\n1.0\n13.823068 -7.980757 -0.000000\n-0.000000 15.961512 0.000000\n0.000000 -0.000000 15.631200\nMg Zn\n149 1\ndirect\n0.197068 0.000953 -0.000000 Mg\n0.803885 0.000953 -0.000000 Mg\n0.197068 0.196115 -0.000000 Mg\n0.999047 0.196115 -0.000000 Mg\n0.399044 0.199523 -0.000000 Mg\n0.800477 0.199523 -0.000000 Mg\n0.599858 0.199716 -0.000000 Mg\n0.199165 0.398331 -0.000000 Mg\n0.399330 0.399385 -0.000000 Mg\n0.000055 0.399385 -0.000000 Mg\n0.599858 0.400141 -0.000000 Mg\n0.800284 0.400141 -0.000000 Mg\n0.199811 0.599906 -0.000000 Mg\n0.400094 0.599906 -0.000000 Mg\n0.600615 0.600669 -0.000000 Mg\n0.000055 0.600670 -0.000000 Mg\n0.800477 0.600956 -0.000000 Mg\n0.400094 0.800189 -0.000000 Mg\n0.199165 0.800834 -0.000000 Mg\n0.601669 0.800834 -0.000000 Mg\n0.803885 0.802932 -0.000000 Mg\n0.999047 0.802932 -0.000000 Mg\n0.600615 0.999946 -0.000000 Mg\n0.399330 0.999946 -0.000000 Mg\n0.065473 0.130945 0.163790 Mg\n0.065473 0.934527 0.163790 Mg\n0.869055 0.934527 0.163790 Mg\n0.066228 0.332206 0.166079 Mg\n0.265978 0.332206 0.166079 Mg\n0.667794 0.734022 0.166079 Mg\n0.066228 0.734022 0.166079 Mg\n0.667794 0.933772 0.166079 Mg\n0.265978 0.933772 0.166079 Mg\n0.266439 0.532878 0.166400 Mg\n0.266439 0.733560 0.166400 Mg\n0.467122 0.733561 0.166400 Mg\n0.466689 0.533310 0.166378 Mg\n0.066620 0.533311 0.166378 Mg\n0.466689 0.933379 0.166378 Mg\n0.666667 0.333333 0.166580 Mg\n0.466751 0.133325 0.166518 Mg\n0.666574 0.133325 0.166518 Mg\n0.466751 0.333426 0.166518 Mg\n0.866675 0.333426 0.166518 Mg\n0.666574 0.533249 0.166518 Mg\n0.866675 0.533249 0.166518 Mg\n0.267251 0.133626 0.167027 Mg\n0.866375 0.133626 0.167027 Mg\n0.866375 0.732749 0.167027 Mg\n0.000000 -0.000000 0.332230 Mg\n0.800432 0.999819 0.332916 Mg\n0.199386 0.999820 0.332916 Mg\n0.000180 0.199568 0.332916 Mg\n0.199386 0.199568 0.332916 Mg\n0.800432 0.800613 0.332916 Mg\n0.000180 0.800614 0.332916 Mg\n0.600251 0.999932 0.333044 Mg\n0.399680 0.999932 0.333044 Mg\n0.000069 0.399748 0.333044 Mg\n0.399680 0.399748 0.333044 Mg\n0.000069 0.600320 0.333044 Mg\n0.600251 0.600320 0.333044 Mg\n0.199889 0.399778 0.333022 Mg\n0.600221 0.800111 0.333022 Mg\n0.199889 0.800111 0.333022 Mg\n0.599977 0.199954 0.333177 Mg\n0.599977 0.400023 0.333177 Mg\n0.800046 0.400023 0.333177 Mg\n0.200014 0.600007 0.333195 Mg\n0.399993 0.600007 0.333195 Mg\n0.399993 0.799985 0.333195 Mg\n0.800091 0.199908 0.333382 Mg\n0.399819 0.199909 0.333382 Mg\n0.800091 0.600182 0.333382 Mg\n0.066499 0.132997 0.500000 Mg\n0.866804 0.133196 0.500000 Mg\n0.266393 0.133196 0.500000 Mg\n0.666592 0.133260 0.500000 Mg\n0.466669 0.133261 0.500000 Mg\n0.066403 0.332972 0.500000 Mg\n0.266570 0.332972 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866739 0.333408 0.500000 Mg\n0.466669 0.333408 0.500000 Mg\n0.266526 0.533053 0.500000 Mg\n0.466773 0.533227 0.500000 Mg\n0.066454 0.533227 0.500000 Mg\n0.866739 0.533332 0.500000 Mg\n0.666592 0.533332 0.500000 Mg\n0.266526 0.733474 0.500000 Mg\n0.466947 0.733474 0.500000 Mg\n0.066403 0.733430 0.500000 Mg\n0.667028 0.733430 0.500000 Mg\n0.866804 0.733607 0.500000 Mg\n0.066499 0.933501 0.500000 Mg\n0.867003 0.933501 0.500000 Mg\n0.466773 0.933546 0.500000 Mg\n0.266570 0.933597 0.500000 Mg\n0.667028 0.933597 0.500000 Mg\n0.800091 0.199908 0.666617 Mg\n0.399819 0.199909 0.666617 Mg\n0.800091 0.600182 0.666617 Mg\n0.200014 0.600007 0.666805 Mg\n0.399993 0.600007 0.666805 Mg\n0.399993 0.799985 0.666805 Mg\n0.599977 0.199954 0.666823 Mg\n0.599977 0.400023 0.666823 Mg\n0.800046 0.400023 0.666823 Mg\n0.199889 0.399778 0.666978 Mg\n0.600221 0.800111 0.666978 Mg\n0.199889 0.800111 0.666978 Mg\n0.600251 0.999932 0.666956 Mg\n0.399680 0.999932 0.666956 Mg\n0.000069 0.399748 0.666956 Mg\n0.399680 0.399748 0.666956 Mg\n0.000069 0.600320 0.666956 Mg\n0.600251 0.600320 0.666956 Mg\n0.800432 0.999819 0.667084 Mg\n0.199386 0.999820 0.667084 Mg\n0.000180 0.199568 0.667084 Mg\n0.199386 0.199568 0.667084 Mg\n0.800432 0.800613 0.667084 Mg\n0.000180 0.800614 0.667084 Mg\n0.000000 -0.000000 0.667769 Mg\n0.267251 0.133626 0.832973 Mg\n0.866375 0.133626 0.832973 Mg\n0.866375 0.732749 0.832973 Mg\n0.466751 0.133325 0.833482 Mg\n0.666574 0.133325 0.833482 Mg\n0.466751 0.333426 0.833482 Mg\n0.866675 0.333426 0.833482 Mg\n0.666574 0.533249 0.833482 Mg\n0.866675 0.533249 0.833482 Mg\n0.666667 0.333333 0.833420 Mg\n0.466689 0.533310 0.833622 Mg\n0.066620 0.533311 0.833622 Mg\n0.466689 0.933379 0.833622 Mg\n0.266439 0.532878 0.833600 Mg\n0.266439 0.733560 0.833600 Mg\n0.467122 0.733561 0.833600 Mg\n0.066228 0.332206 0.833920 Mg\n0.265978 0.332206 0.833920 Mg\n0.667794 0.734022 0.833920 Mg\n0.066228 0.734022 0.833920 Mg\n0.667794 0.933772 0.833920 Mg\n0.265978 0.933772 0.833920 Mg\n0.065473 0.130945 0.836210 Mg\n0.065473 0.934527 0.836210 Mg\n0.869055 0.934527 0.836210 Mg\n0.000000 -0.000000 -0.000000 Zn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 1.7751466785679675,
"density_atomic": 0.04349311027102134,
"volume": 3448.8221022892044,
"volume_molar": 13.846194770789804,
"formula_full": "Mg149 Zn1",
"formula_reduced": "Mg149Zn",
"formula_anonymous": "AB149",
"energy": -243.85994611000004,
"energy_per_atom": -1.6257329740666668,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -243.85994611000004,
"band_gap": 0.5787,
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"is_magnetic": false,
"total_magnetization": 0.0010162,
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"updated_at": "2021-11-28T01:37:35.255000Z",
"spacegroup": 187
},
{
"id": "mp-1185534",
"created_at": "2022-09-04T14:46:20.481226Z",
"structure_string": "Ho1 Mg149\n1.0\n13.878054 -8.012663 -0.000007\n-0.000152 16.025064 0.000014\n-0.000000 0.000013 15.656133\nHo Mg\n1 149\ndirect\n0.999992 0.999971 0.000024 Ho\n0.600039 0.200077 0.999999 Mg\n0.799371 0.200631 0.999999 Mg\n0.401261 0.200630 1.000000 Mg\n0.002690 0.204616 0.999999 Mg\n0.201926 0.204611 0.999998 Mg\n0.000157 0.400224 0.999997 Mg\n0.400069 0.400222 0.999999 Mg\n0.600039 0.399958 0.000002 Mg\n0.799925 0.399964 0.000002 Mg\n0.201487 0.402972 0.999999 Mg\n0.799368 0.598735 1.000000 Mg\n0.200460 0.600232 0.000001 Mg\n0.399774 0.600232 0.000001 Mg\n0.599774 0.599931 0.999995 Mg\n0.000159 0.599930 0.999998 Mg\n0.597032 0.798521 0.999999 Mg\n0.201485 0.798518 0.000002 Mg\n0.002681 0.798068 0.999996 Mg\n0.795367 0.798054 0.000000 Mg\n0.399771 0.799545 0.999997 Mg\n0.795368 0.997317 0.999998 Mg\n0.201932 0.997316 0.999999 Mg\n0.400075 0.999846 0.000000 Mg\n0.599774 0.999849 0.000000 Mg\n0.867905 0.132093 0.164746 Mg\n0.264177 0.132088 0.164747 Mg\n0.867914 0.735821 0.164749 Mg\n0.666664 0.333332 0.166068 Mg\n0.667317 0.133021 0.166510 Mg\n0.465708 0.133020 0.166511 Mg\n0.866982 0.332683 0.166506 Mg\n0.465703 0.332686 0.166510 Mg\n0.866979 0.534298 0.166510 Mg\n0.667312 0.534293 0.166508 Mg\n0.466636 0.533362 0.167182 Mg\n0.066727 0.533365 0.167181 Mg\n0.466637 0.933273 0.167179 Mg\n0.267107 0.534218 0.167267 Mg\n0.267109 0.732892 0.167268 Mg\n0.465780 0.732892 0.167264 Mg\n0.067972 0.335433 0.167592 Mg\n0.267463 0.335435 0.167588 Mg\n0.067969 0.732537 0.167589 Mg\n0.664566 0.732539 0.167592 Mg\n0.664569 0.932031 0.167592 Mg\n0.267461 0.932028 0.167590 Mg\n0.067872 0.135752 0.169460 Mg\n0.067881 0.932123 0.169462 Mg\n0.864248 0.932128 0.169461 Mg\n0.399632 0.199818 0.332833 Mg\n0.800185 0.199814 0.332830 Mg\n0.800184 0.600372 0.332834 Mg\n0.599949 0.199892 0.332703 Mg\n0.599946 0.400054 0.332705 Mg\n0.800106 0.400051 0.332705 Mg\n0.200559 0.000028 0.333456 Mg\n0.799471 0.000031 0.333457 Mg\n0.200559 0.200531 0.333458 Mg\n0.999967 0.200525 0.333454 Mg\n0.999970 0.799442 0.333453 Mg\n0.799474 0.799446 0.333456 Mg\n0.599753 0.000159 0.333699 Mg\n0.400404 0.000158 0.333705 Mg\n0.999838 0.400245 0.333701 Mg\n0.400409 0.400246 0.333702 Mg\n0.999843 0.599593 0.333699 Mg\n0.599756 0.599595 0.333701 Mg\n0.400114 0.599884 0.333586 Mg\n0.199766 0.599882 0.333585 Mg\n0.400116 0.800229 0.333585 Mg\n0.200168 0.400336 0.334090 Mg\n0.599672 0.799835 0.334091 Mg\n0.200164 0.799835 0.334092 Mg\n0.000002 -0.000000 0.334762 Mg\n0.267066 0.133532 0.500000 Mg\n0.866468 0.133534 0.499998 Mg\n0.066783 0.133566 0.499998 Mg\n0.667111 0.134072 0.500001 Mg\n0.466959 0.134073 0.500001 Mg\n0.466965 0.332894 0.499999 Mg\n0.865932 0.332892 0.500000 Mg\n0.666669 0.333331 0.500002 Mg\n0.266689 0.333480 0.500002 Mg\n0.066793 0.333484 0.499996 Mg\n0.865930 0.533043 0.499999 Mg\n0.667112 0.533045 0.499999 Mg\n0.467020 0.532980 0.500000 Mg\n0.065964 0.532979 0.500001 Mg\n0.266749 0.533494 0.500000 Mg\n0.866466 0.732935 0.499998 Mg\n0.666518 0.733308 0.500003 Mg\n0.066790 0.733312 0.499997 Mg\n0.266745 0.733253 0.499999 Mg\n0.466508 0.733255 0.499999 Mg\n0.066787 0.933219 0.500000 Mg\n0.866428 0.933214 0.500001 Mg\n0.266688 0.933211 0.500005 Mg\n0.666519 0.933210 0.500000 Mg\n0.467017 0.934034 0.499999 Mg\n0.999999 0.999999 0.665238 Mg\n0.200164 0.400330 0.665910 Mg\n0.599669 0.799838 0.665907 Mg\n0.200167 0.799835 0.665906 Mg\n0.400115 0.599884 0.666413 Mg\n0.199769 0.599885 0.666410 Mg\n0.400120 0.800234 0.666416 Mg\n0.599756 0.000162 0.666300 Mg\n0.400406 0.000161 0.666297 Mg\n0.999840 0.400245 0.666299 Mg\n0.400403 0.400247 0.666296 Mg\n0.999844 0.599592 0.666297 Mg\n0.599749 0.599592 0.666300 Mg\n0.200555 0.000025 0.666545 Mg\n0.799469 0.000030 0.666544 Mg\n0.200557 0.200531 0.666545 Mg\n0.999974 0.200533 0.666543 Mg\n0.999973 0.799441 0.666541 Mg\n0.799468 0.799439 0.666542 Mg\n0.599947 0.199892 0.667295 Mg\n0.599948 0.400055 0.667301 Mg\n0.800110 0.400058 0.667296 Mg\n0.399628 0.199816 0.667169 Mg\n0.800185 0.199813 0.667161 Mg\n0.800187 0.600377 0.667167 Mg\n0.067865 0.135747 0.830539 Mg\n0.067878 0.932118 0.830532 Mg\n0.864255 0.932133 0.830541 Mg\n0.067971 0.335433 0.832408 Mg\n0.267464 0.335435 0.832411 Mg\n0.067973 0.732536 0.832408 Mg\n0.664566 0.732542 0.832412 Mg\n0.664569 0.932030 0.832409 Mg\n0.267464 0.932029 0.832408 Mg\n0.267111 0.534222 0.832736 Mg\n0.267106 0.732888 0.832731 Mg\n0.465780 0.732890 0.832732 Mg\n0.466633 0.533361 0.832819 Mg\n0.066731 0.533361 0.832822 Mg\n0.466638 0.933272 0.832821 Mg\n0.667319 0.133019 0.833490 Mg\n0.465702 0.133017 0.833489 Mg\n0.866981 0.332680 0.833490 Mg\n0.465703 0.332684 0.833490 Mg\n0.866983 0.534296 0.833491 Mg\n0.667317 0.534294 0.833494 Mg\n0.666666 0.333329 0.833943 Mg\n0.867906 0.132088 0.835254 Mg\n0.264185 0.132092 0.835254 Mg\n0.867911 0.735820 0.835254 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ho",
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],
"chemical_system": "Ho-Mg",
"density": 1.805769397868543,
"density_atomic": 0.04308050541258614,
"volume": 3481.853301474428,
"volume_molar": 13.978807124766481,
"formula_full": "Ho1 Mg149",
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"updated_at": "2021-11-28T01:37:26.075000Z",
"spacegroup": 187
},
{
"id": "mp-1212663",
"created_at": "2022-09-04T14:45:57.608538Z",
"structure_string": "Na44 S20 Cl6 O80\n1.0\n-8.093920 -8.093920 8.093920\n-8.093920 8.093920 -8.093920\n8.093920 -8.093920 -8.093920\nNa S Cl O\n44 20 6 80\ndirect\n0.794386 0.544386 0.750000 Na\n0.705614 0.955614 0.250000 Na\n0.544386 0.750000 0.794386 Na\n0.294386 0.250000 0.044386 Na\n0.955614 0.250000 0.705614 Na\n0.205614 0.750000 0.455614 Na\n0.750000 0.794386 0.544386 Na\n0.044386 0.294386 0.250000 Na\n0.250000 0.705614 0.955614 Na\n0.455614 0.205614 0.750000 Na\n0.250000 0.044386 0.294386 Na\n0.750000 0.455614 0.205614 Na\n0.741698 0.471294 0.465323 Na\n0.758302 0.723626 0.229596 Na\n0.494029 0.028706 0.270404 Na\n0.471294 0.465323 0.741698 Na\n0.241698 0.965323 0.971294 Na\n0.005971 0.776374 0.034677 Na\n0.723626 0.229596 0.758302 Na\n0.258302 0.729596 0.223626 Na\n0.028706 0.270404 0.494029 Na\n0.994029 0.770404 0.528706 Na\n0.776374 0.034677 0.005971 Na\n0.505971 0.534677 0.276374 Na\n0.465323 0.741698 0.471294 Na\n0.971294 0.241698 0.965323 Na\n0.270404 0.494029 0.028706 Na\n0.528706 0.994029 0.770404 Na\n0.034677 0.005971 0.776374 Na\n0.276374 0.505971 0.534677 Na\n0.229596 0.758302 0.723626 Na\n0.223626 0.258302 0.729596 Na\n0.965323 0.971294 0.241698 Na\n0.729596 0.223626 0.258302 Na\n0.534677 0.276374 0.505971 Na\n0.770404 0.528706 0.994029 Na\n0.848654 0.848654 0.848654 Na\n0.651346 -0.000000 0.500000 Na\n0.500000 0.651346 0.000000 Na\n0.348654 0.348654 0.348654 Na\n0.000000 0.500000 0.651346 Na\n0.151346 -0.000000 0.500000 Na\n-0.000000 0.500000 0.151346 Na\n0.500000 0.151346 0.000000 Na\n0.980765 0.730765 0.750000 S\n0.519235 0.769235 0.250000 S\n0.730765 0.750000 0.980765 S\n0.480765 0.250000 0.230765 S\n0.769235 0.250000 0.519235 S\n0.019235 0.750000 0.269235 S\n0.750000 0.980765 0.730765 S\n0.230765 0.480765 0.250000 S\n0.250000 0.519235 0.769235 S\n0.269235 0.019235 0.750000 S\n0.250000 0.230765 0.480765 S\n0.750000 0.269235 0.019235 S\n0.579252 0.579252 0.579252 S\n0.920748 -0.000000 0.500000 S\n0.500000 0.920748 0.000000 S\n0.079252 0.079252 0.079252 S\n-0.000000 0.500000 0.920748 S\n0.420748 -0.000000 0.500000 S\n-0.000000 0.500000 0.420748 S\n0.500000 0.420748 0.000000 S\n0.625000 0.375000 0.750000 Cl\n0.875000 0.125000 0.250000 Cl\n0.375000 0.750000 0.625000 Cl\n0.125000 0.250000 0.875000 Cl\n0.750000 0.625000 0.375000 Cl\n0.250000 0.875000 0.125000 Cl\n0.684876 0.684876 0.684876 O\n0.815124 0.000000 0.500000 O\n0.500000 0.815124 0.000000 O\n0.184876 0.184876 0.184876 O\n-0.000000 0.500000 0.815124 O\n0.315124 0.000000 0.500000 O\n-0.000000 0.500000 0.315124 O\n0.500000 0.315124 0.000000 O\n0.543626 0.606247 0.482601 O\n0.956374 0.938975 0.562620 O\n0.376355 0.893753 0.937380 O\n0.606247 0.482601 0.543626 O\n0.043626 0.982601 0.106247 O\n0.123645 0.561025 0.017399 O\n0.938975 0.562620 0.956374 O\n0.456374 0.062620 0.438975 O\n0.893753 0.937380 0.376355 O\n0.876355 0.437380 0.393753 O\n0.561025 0.017399 0.123645 O\n0.623645 0.517399 0.061025 O\n0.482601 0.543626 0.606247 O\n0.106247 0.043626 0.982601 O\n0.937380 0.376355 0.893753 O\n0.393753 0.876355 0.437380 O\n0.017399 0.123645 0.561025 O\n0.061025 0.623645 0.517399 O\n0.562620 0.956374 0.938975 O\n0.438975 0.456374 0.062620 O\n0.982601 0.106247 0.043626 O\n0.062620 0.438975 0.456374 O\n0.517399 0.061025 0.623645 O\n0.437380 0.393753 0.876355 O\n0.658048 0.905998 0.604475 O\n0.841952 0.946428 0.747950 O\n0.198477 0.594002 0.752050 O\n0.905998 0.604475 0.658048 O\n0.158048 0.104475 0.405998 O\n0.301523 0.553572 0.895525 O\n0.946428 0.747950 0.841952 O\n0.341952 0.247950 0.446428 O\n0.594002 0.752050 0.198477 O\n0.698477 0.252050 0.094002 O\n0.553572 0.895525 0.301523 O\n0.801523 0.395525 0.053572 O\n0.604475 0.658048 0.905998 O\n0.405998 0.158048 0.104475 O\n0.752050 0.198477 0.594002 O\n0.094002 0.698477 0.252050 O\n0.895525 0.301523 0.553572 O\n0.053572 0.801523 0.395525 O\n0.747950 0.841952 0.946428 O\n0.446428 0.341952 0.247950 O\n0.104475 0.405998 0.158048 O\n0.247950 0.446428 0.341952 O\n0.395525 0.053572 0.801523 O\n0.252050 0.094002 0.698477 O\n0.540024 0.735750 0.342156 O\n0.959976 0.802132 0.695726 O\n0.106406 0.764250 0.804274 O\n0.735750 0.342156 0.540024 O\n0.040024 0.842156 0.235750 O\n0.393594 0.697868 0.157844 O\n0.802132 0.695726 0.959976 O\n0.459976 0.195726 0.302132 O\n0.764250 0.804274 0.106406 O\n0.606406 0.304274 0.264250 O\n0.697868 0.157844 0.393594 O\n0.893594 0.657844 0.197868 O\n0.342156 0.540024 0.735750 O\n0.235750 0.040024 0.842156 O\n0.804274 0.106406 0.764250 O\n0.264250 0.606406 0.304274 O\n0.157844 0.393594 0.697868 O\n0.197868 0.893594 0.657844 O\n0.695726 0.959976 0.802132 O\n0.302132 0.459976 0.195726 O\n0.842156 0.235750 0.040024 O\n0.195726 0.302132 0.459976 O\n0.657844 0.197868 0.893594 O\n0.304274 0.264250 0.606406 O\n",
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"elements": [
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"S",
"Cl",
"O"
],
"chemical_system": "Cl-Na-O-S",
"density": 2.4626620250784947,
"density_atomic": 0.07072200182924603,
"volume": 2120.9806866350573,
"volume_molar": 8.515229496105176,
"formula_full": "Na44 S20 Cl6 O80",
"formula_reduced": "Na22S10Cl3O40",
"formula_anonymous": "A3B10C22D40",
"energy": -869.59546893,
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"updated_at": "2021-11-28T01:37:09.361000Z",
"spacegroup": 220
},
{
"id": "mp-1185634",
"created_at": "2022-09-04T14:39:48.385663Z",
"structure_string": "Mg149 Si1\n1.0\n13.803199 -7.969378 0.000000\n-0.000082 15.938611 0.000000\n0.000000 0.000000 15.539113\nMg Si\n149 1\ndirect\n0.803886 0.001396 -0.000000 Mg\n0.197510 0.001393 -0.000000 Mg\n0.998603 0.196114 -0.000000 Mg\n0.197513 0.196119 -0.000000 Mg\n0.398936 0.199473 -0.000000 Mg\n0.800535 0.199466 -0.000000 Mg\n0.599884 0.199775 -0.000000 Mg\n0.198968 0.397936 -0.000000 Mg\n0.399465 0.399527 -0.000000 Mg\n0.000062 0.399537 -0.000000 Mg\n0.599884 0.400117 -0.000000 Mg\n0.800225 0.400117 -0.000000 Mg\n0.400161 0.599839 -0.000000 Mg\n0.199685 0.599843 -0.000000 Mg\n0.600472 0.600535 -0.000000 Mg\n0.000062 0.600524 -0.000000 Mg\n0.800526 0.601063 -0.000000 Mg\n0.400158 0.800317 -0.000000 Mg\n0.198969 0.801032 -0.000000 Mg\n0.602063 0.801031 -0.000000 Mg\n0.998605 0.802489 -0.000000 Mg\n0.803882 0.802487 -0.000000 Mg\n0.600463 0.999937 -0.000000 Mg\n0.399476 0.999937 -0.000000 Mg\n0.065243 0.130491 0.163710 Mg\n0.065248 0.934752 0.163711 Mg\n0.869509 0.934758 0.163710 Mg\n0.266000 0.332111 0.165496 Mg\n0.066111 0.332111 0.165496 Mg\n0.667888 0.734000 0.165496 Mg\n0.066115 0.734004 0.165497 Mg\n0.265996 0.933885 0.165498 Mg\n0.667888 0.933889 0.165496 Mg\n0.266385 0.532769 0.166243 Mg\n0.467231 0.733615 0.166243 Mg\n0.266387 0.733613 0.166242 Mg\n0.066654 0.533330 0.165951 Mg\n0.466675 0.533325 0.165958 Mg\n0.466670 0.933346 0.165952 Mg\n0.466751 0.133365 0.166197 Mg\n0.666611 0.133362 0.166201 Mg\n0.866638 0.333388 0.166202 Mg\n0.466753 0.333388 0.166200 Mg\n0.866634 0.533249 0.166197 Mg\n0.666612 0.533247 0.166200 Mg\n0.666666 0.333333 0.166512 Mg\n0.866112 0.133887 0.167151 Mg\n0.267775 0.133886 0.167149 Mg\n0.866114 0.732225 0.167149 Mg\n0.999999 0.000001 0.332514 Mg\n0.199021 0.999794 0.333175 Mg\n0.800775 0.999798 0.333176 Mg\n0.199023 0.199227 0.333174 Mg\n0.000201 0.199224 0.333176 Mg\n0.800772 0.800977 0.333174 Mg\n0.000205 0.800979 0.333175 Mg\n0.199941 0.399881 0.332585 Mg\n0.199937 0.800062 0.332585 Mg\n0.600118 0.800058 0.332585 Mg\n0.399676 0.999920 0.332912 Mg\n0.600249 0.999931 0.332912 Mg\n0.000071 0.399751 0.332912 Mg\n0.399681 0.399753 0.332913 Mg\n0.600247 0.600320 0.332913 Mg\n0.000080 0.600325 0.332912 Mg\n0.600011 0.200026 0.332699 Mg\n0.600010 0.399991 0.332694 Mg\n0.799975 0.399989 0.332699 Mg\n0.399903 0.199951 0.333023 Mg\n0.800051 0.199950 0.333028 Mg\n0.800049 0.600097 0.333024 Mg\n0.200088 0.600044 0.332669 Mg\n0.399961 0.600040 0.332668 Mg\n0.399957 0.799913 0.332669 Mg\n0.066374 0.132751 0.500000 Mg\n0.866982 0.133016 0.500000 Mg\n0.266036 0.133019 0.500000 Mg\n0.666406 0.132925 0.500000 Mg\n0.466524 0.132927 0.500000 Mg\n0.266477 0.332857 0.500000 Mg\n0.066387 0.332862 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.867075 0.333595 0.500000 Mg\n0.466519 0.333593 0.500000 Mg\n0.666406 0.533481 0.500000 Mg\n0.867074 0.533476 0.500000 Mg\n0.266253 0.532512 0.500000 Mg\n0.066449 0.533222 0.500000 Mg\n0.466778 0.533223 0.500000 Mg\n0.467487 0.733747 0.500000 Mg\n0.266252 0.733748 0.500000 Mg\n0.667143 0.733524 0.500000 Mg\n0.066387 0.733532 0.500000 Mg\n0.866981 0.733964 0.500000 Mg\n0.466779 0.933552 0.500000 Mg\n0.066376 0.933623 0.500000 Mg\n0.867249 0.933626 0.500000 Mg\n0.667138 0.933612 0.500000 Mg\n0.266467 0.933613 0.500000 Mg\n0.200088 0.600044 0.667330 Mg\n0.399961 0.600040 0.667331 Mg\n0.399957 0.799913 0.667330 Mg\n0.399903 0.199951 0.666976 Mg\n0.800051 0.199950 0.666971 Mg\n0.800049 0.600097 0.666975 Mg\n0.600011 0.200026 0.667301 Mg\n0.600010 0.399991 0.667306 Mg\n0.799975 0.399989 0.667301 Mg\n0.399676 0.999920 0.667087 Mg\n0.600249 0.999931 0.667087 Mg\n0.000071 0.399751 0.667087 Mg\n0.399681 0.399753 0.667086 Mg\n0.600247 0.600320 0.667086 Mg\n0.000080 0.600325 0.667087 Mg\n0.199941 0.399881 0.667415 Mg\n0.199937 0.800062 0.667415 Mg\n0.600118 0.800058 0.667415 Mg\n0.199021 0.999794 0.666825 Mg\n0.800775 0.999798 0.666824 Mg\n0.199023 0.199227 0.666826 Mg\n0.000201 0.199224 0.666824 Mg\n0.800772 0.800977 0.666826 Mg\n0.000205 0.800979 0.666825 Mg\n0.999999 0.000001 0.667486 Mg\n0.866112 0.133887 0.832849 Mg\n0.267775 0.133886 0.832851 Mg\n0.866114 0.732225 0.832851 Mg\n0.666666 0.333333 0.833487 Mg\n0.466751 0.133365 0.833803 Mg\n0.666611 0.133362 0.833799 Mg\n0.866638 0.333388 0.833798 Mg\n0.466753 0.333388 0.833800 Mg\n0.866634 0.533249 0.833803 Mg\n0.666612 0.533247 0.833800 Mg\n0.066654 0.533330 0.834048 Mg\n0.466675 0.533325 0.834041 Mg\n0.466670 0.933346 0.834047 Mg\n0.266385 0.532769 0.833756 Mg\n0.467231 0.733615 0.833756 Mg\n0.266387 0.733613 0.833757 Mg\n0.266000 0.332111 0.834504 Mg\n0.066111 0.332111 0.834504 Mg\n0.667888 0.734000 0.834504 Mg\n0.066115 0.734004 0.834503 Mg\n0.265996 0.933885 0.834502 Mg\n0.667888 0.933889 0.834504 Mg\n0.065243 0.130491 0.836290 Mg\n0.065248 0.934752 0.836289 Mg\n0.869509 0.934758 0.836290 Mg\n0.999999 0.000000 -0.000000 Si\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 1.7726824274255568,
"density_atomic": 0.04387691692571561,
"volume": 3418.6540557066173,
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"formula_full": "Mg149 Si1",
"formula_reduced": "Mg149Si",
"formula_anonymous": "AB149",
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"updated_at": "2021-11-28T01:34:30.277000Z",
"spacegroup": 187
},
{
"id": "mp-686607",
"created_at": "2022-09-04T14:44:58.301664Z",
"structure_string": "K15 Nd7 Zr9 P24 O96\n1.0\n10.630374 0.055468 -0.006499\n0.055222 10.595152 0.003392\n-0.013039 0.006700 21.193402\nK Nd Zr P O\n15 7 9 24 96\ndirect\n0.069199 0.427775 0.285604 K\n0.062808 0.433394 0.783518 K\n0.202431 0.798789 0.149829 K\n0.201485 0.798957 0.648861 K\n0.297868 0.202165 0.899496 K\n0.437344 0.566482 0.033668 K\n0.433347 0.568213 0.534103 K\n0.573105 0.068268 0.216816 K\n0.574785 0.069157 0.716682 K\n0.701846 0.699982 0.851742 K\n0.701360 0.703080 0.350560 K\n0.799581 0.298267 0.601881 K\n0.798107 0.297929 0.100971 K\n0.928915 0.931814 0.466033 K\n0.925457 0.930979 0.966922 K\n0.581122 0.915092 0.541636 Nd\n0.580040 0.917241 0.042686 Nd\n0.648436 0.342474 0.923592 Nd\n0.851085 0.656403 0.672428 Nd\n0.851031 0.655208 0.175135 Nd\n0.922871 0.081591 0.292430 Nd\n0.920361 0.082553 0.792174 Nd\n0.087883 0.580071 0.458887 Zr\n0.084851 0.582623 0.959612 Zr\n0.151428 0.144891 0.073830 Zr\n0.150452 0.147834 0.570035 Zr\n0.350380 0.860666 0.324808 Zr\n0.348385 0.854801 0.823362 Zr\n0.414405 0.416064 0.210216 Zr\n0.416219 0.416465 0.708382 Zr\n0.638976 0.350288 0.425873 Zr\n0.043506 0.759994 0.318480 P\n0.040326 0.759906 0.817930 P\n0.132401 0.460325 0.115664 P\n0.133294 0.460297 0.615355 P\n0.242312 0.128765 0.230209 P\n0.242277 0.129224 0.729110 P\n0.256567 0.869240 0.480881 P\n0.257591 0.870669 0.980613 P\n0.367157 0.539086 0.864906 P\n0.374582 0.539345 0.366771 P\n0.459278 0.240042 0.068463 P\n0.462288 0.242624 0.564959 P\n0.525844 0.731731 0.693052 P\n0.525246 0.731852 0.193806 P\n0.622768 0.036152 0.380582 P\n0.616425 0.027539 0.878469 P\n0.725439 0.374663 0.269229 P\n0.729251 0.379156 0.763928 P\n0.770857 0.620483 0.014486 P\n0.768736 0.613008 0.512072 P\n0.885038 0.972313 0.628186 P\n0.883072 0.971817 0.128794 P\n0.961571 0.272094 0.441113 P\n0.974476 0.268140 0.943136 P\n0.012049 0.408116 0.431436 O\n0.015233 0.407381 0.932491 O\n0.031219 0.538867 0.148713 O\n0.032899 0.539688 0.648552 O\n0.036156 0.669523 0.376339 O\n0.031289 0.671397 0.876206 O\n0.037761 0.209348 0.495814 O\n0.067521 0.207543 0.991515 O\n0.091118 0.319653 0.112801 O\n0.092323 0.319845 0.612632 O\n0.111988 0.166070 0.254027 O\n0.113119 0.167029 0.755033 O\n0.157185 0.511181 0.047528 O\n0.157246 0.511081 0.547289 O\n0.182777 0.770692 0.295870 O\n0.179846 0.769019 0.795026 O\n0.166567 0.755076 0.487959 O\n0.167663 0.756519 0.986065 O\n0.199245 0.978973 0.021514 O\n0.197719 0.979941 0.520387 O\n0.234836 0.083427 0.159888 O\n0.234064 0.084642 0.659022 O\n0.255170 0.471598 0.155257 O\n0.256658 0.470662 0.654360 O\n0.254785 0.528247 0.408141 O\n0.244049 0.528578 0.904091 O\n0.263494 0.908476 0.410458 O\n0.264615 0.916508 0.910516 O\n0.300901 0.021126 0.770568 O\n0.300084 0.017897 0.269207 O\n0.333508 0.243041 0.734132 O\n0.332473 0.242642 0.234572 O\n0.319856 0.231372 0.045317 O\n0.321520 0.234041 0.545024 O\n0.349665 0.487076 0.299363 O\n0.343724 0.488797 0.796457 O\n0.387748 0.833335 0.005259 O\n0.386717 0.833226 0.506417 O\n0.408456 0.680061 0.862505 O\n0.415787 0.679911 0.363311 O\n0.435046 0.792923 0.243330 O\n0.432993 0.792550 0.741389 O\n0.469183 0.328948 0.126571 O\n0.475687 0.334042 0.622018 O\n0.467245 0.459610 0.898362 O\n0.480584 0.460795 0.399292 O\n0.484000 0.592632 0.183145 O\n0.484731 0.592777 0.682246 O\n0.507441 0.108024 0.086944 O\n0.513190 0.111724 0.582940 O\n0.509050 0.959746 0.353558 O\n0.514306 0.934154 0.852601 O\n0.508295 0.805761 0.131865 O\n0.510210 0.805677 0.631039 O\n0.537325 0.301099 0.015982 O\n0.541150 0.302315 0.510494 O\n0.587881 0.179836 0.383977 O\n0.559530 0.162200 0.876218 O\n0.587454 0.356414 0.245429 O\n0.587866 0.358792 0.744261 O\n0.655960 0.988822 0.446861 O\n0.652170 0.990972 0.946340 O\n0.661328 0.736999 0.718075 O\n0.661054 0.737594 0.218468 O\n0.701703 0.748295 0.009290 O\n0.693399 0.736843 0.504487 O\n0.706840 0.515217 0.467032 O\n0.708402 0.529038 0.968315 O\n0.719826 0.410916 0.340809 O\n0.733296 0.431229 0.831775 O\n0.732694 0.013763 0.335256 O\n0.731374 0.013443 0.835067 O\n0.768460 0.986540 0.085100 O\n0.770013 0.984967 0.584340 O\n0.766562 0.568157 0.082551 O\n0.764552 0.563439 0.580323 O\n0.789359 0.480533 0.232580 O\n0.791289 0.470850 0.717751 O\n0.799235 0.251628 0.259295 O\n0.798241 0.251317 0.758699 O\n0.819163 0.276960 0.459397 O\n0.839331 0.262363 0.968472 O\n0.847230 0.009936 0.196359 O\n0.848085 0.009601 0.695795 O\n0.908443 0.634588 0.492055 O\n0.912233 0.640530 0.994979 O\n0.940548 0.836929 0.626285 O\n0.938440 0.836405 0.127466 O\n0.965175 0.699131 0.266178 O\n0.962276 0.699034 0.765313 O\n0.980918 0.194654 0.381450 O\n0.990352 0.194457 0.881145 O\n0.985493 0.064415 0.102630 O\n0.987638 0.064896 0.602980 O\n0.992125 0.890317 0.337677 O\n0.992459 0.891885 0.836576 O\n",
"nsites": 151,
"nelements": 5,
"elements": [
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"Nd",
"Zr",
"P",
"O"
],
"chemical_system": "K-Nd-O-P-Zr",
"density": 3.267222954252982,
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"volume_molar": 9.519592268066953,
"formula_full": "K15 Nd7 Zr9 P24 O96",
"formula_reduced": "K15Nd7Zr9(PO4)24",
"formula_anonymous": "A7B9C15D24E96",
"energy": -1207.21722456,
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"updated_at": "2021-11-28T01:36:44.252000Z",
"spacegroup": 1
},
{
"id": "mp-532545",
"created_at": "2022-09-04T14:43:41.897206Z",
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"elements": [
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"updated_at": "2021-11-28T01:36:17.424000Z",
"spacegroup": 4
},
{
"id": "mp-651434",
"created_at": "2022-09-04T14:44:22.079801Z",
"structure_string": "K16 Mn16 Mo24 O96\n1.0\n10.894561 0.000000 0.000000\n0.000000 12.481288 0.000000\n0.000000 0.000000 18.351980\nK Mn Mo O\n16 16 24 96\ndirect\n0.250000 0.500000 0.943955 K\n0.000000 0.496580 0.750000 K\n0.274564 0.151201 0.462060 K\n0.274564 0.848799 0.962060 K\n0.774564 0.151201 0.537940 K\n0.225436 0.151201 0.962060 K\n0.750000 0.500000 0.556045 K\n0.250000 0.500000 0.443955 K\n0.000000 0.503420 0.250000 K\n0.500000 0.496580 0.250000 K\n0.725436 0.151201 0.037940 K\n0.500000 0.503420 0.750000 K\n0.225436 0.848799 0.462060 K\n0.750000 0.500000 0.056045 K\n0.725436 0.848799 0.537940 K\n0.774564 0.848799 0.037940 K\n0.000000 0.833096 0.250000 Mn\n0.500000 0.833096 0.750000 Mn\n0.750000 0.000000 0.714249 Mn\n0.084481 0.324312 0.097040 Mn\n0.000000 0.166904 0.750000 Mn\n0.250000 0.000000 0.785751 Mn\n0.415519 0.675688 0.097040 Mn\n0.500000 0.166904 0.250000 Mn\n0.084481 0.675688 0.597040 Mn\n0.584481 0.675688 0.402960 Mn\n0.584481 0.324312 0.902960 Mn\n0.750000 0.000000 0.214249 Mn\n0.250000 0.000000 0.285751 Mn\n0.415519 0.324312 0.597040 Mn\n0.915519 0.324312 0.402960 Mn\n0.915519 0.675688 0.902960 Mn\n0.219783 0.699567 0.795227 Mo\n0.424053 0.356515 0.087113 Mo\n0.780217 0.699567 0.704773 Mo\n0.547096 0.022796 0.884086 Mo\n0.280217 0.300433 0.795227 Mo\n0.547096 0.977204 0.384086 Mo\n0.075947 0.356515 0.587113 Mo\n0.924053 0.356515 0.912887 Mo\n0.075947 0.643485 0.087113 Mo\n0.424053 0.643485 0.587113 Mo\n0.952904 0.022796 0.384086 Mo\n0.047096 0.022796 0.115914 Mo\n0.575947 0.356515 0.412887 Mo\n0.047096 0.977204 0.615914 Mo\n0.575947 0.643485 0.912887 Mo\n0.219783 0.300433 0.295227 Mo\n0.719783 0.699567 0.204773 Mo\n0.280217 0.699567 0.295227 Mo\n0.924053 0.643485 0.412887 Mo\n0.952904 0.977204 0.884086 Mo\n0.452904 0.977204 0.115914 Mo\n0.452904 0.022796 0.615914 Mo\n0.719783 0.300433 0.704773 Mo\n0.780217 0.300433 0.204773 Mo\n0.059250 0.501244 0.101525 O\n0.772709 0.662744 0.450237 O\n0.803391 0.172554 0.702319 O\n0.392250 0.025630 0.203071 O\n0.036255 0.682945 0.479420 O\n0.392729 0.847306 0.094642 O\n0.618023 0.975003 0.126154 O\n0.938771 0.716355 0.328377 O\n0.463745 0.317055 0.479420 O\n0.675881 0.402416 0.180455 O\n0.606710 0.301484 0.633161 O\n0.803391 0.827446 0.202319 O\n0.892729 0.152694 0.405358 O\n0.824119 0.402416 0.680455 O\n0.648770 0.669143 0.290730 O\n0.559250 0.498756 0.398475 O\n0.088865 0.068784 0.546820 O\n0.536255 0.317055 0.020580 O\n0.963745 0.317055 0.520580 O\n0.561229 0.716355 0.828377 O\n0.411135 0.931216 0.546820 O\n0.324119 0.597584 0.819545 O\n0.393290 0.301484 0.866839 O\n0.588865 0.068784 0.453180 O\n0.963745 0.682945 0.020580 O\n0.036255 0.317055 0.979420 O\n0.851230 0.669143 0.790730 O\n0.911135 0.068784 0.953180 O\n0.607271 0.152694 0.905358 O\n0.175881 0.597584 0.319545 O\n0.227291 0.337256 0.549763 O\n0.648770 0.330857 0.790730 O\n0.324119 0.402416 0.319545 O\n0.881977 0.024997 0.126154 O\n0.196609 0.827446 0.297681 O\n0.381977 0.975003 0.373846 O\n0.175881 0.402416 0.819545 O\n0.196609 0.172554 0.797681 O\n0.061229 0.716355 0.171623 O\n0.893290 0.301484 0.133161 O\n0.107750 0.974370 0.203071 O\n0.727291 0.337256 0.450237 O\n0.536255 0.682945 0.520580 O\n0.106710 0.301484 0.366839 O\n0.881977 0.975003 0.626154 O\n0.893290 0.698516 0.633161 O\n0.061229 0.283645 0.671623 O\n0.351230 0.330857 0.709270 O\n0.107271 0.152694 0.094642 O\n0.911135 0.931216 0.453180 O\n0.940750 0.501244 0.398475 O\n0.607271 0.847306 0.405358 O\n0.588865 0.931216 0.953180 O\n0.148770 0.330857 0.209270 O\n0.727291 0.662744 0.950237 O\n0.393290 0.698516 0.366839 O\n0.411135 0.068784 0.046820 O\n0.772709 0.337256 0.950237 O\n0.938771 0.283645 0.828377 O\n0.303391 0.827446 0.797681 O\n0.107271 0.847306 0.594642 O\n0.892250 0.025630 0.796929 O\n0.303391 0.172554 0.297681 O\n0.118023 0.024997 0.373846 O\n0.148770 0.669143 0.709270 O\n0.438771 0.283645 0.171623 O\n0.463745 0.682945 0.979420 O\n0.272709 0.337256 0.049763 O\n0.607750 0.974370 0.796929 O\n0.088865 0.931216 0.046820 O\n0.392250 0.974370 0.703071 O\n0.440750 0.498756 0.101525 O\n0.440750 0.501244 0.601525 O\n0.559250 0.501244 0.898475 O\n0.606710 0.698516 0.133161 O\n0.392729 0.152694 0.594642 O\n0.607750 0.025630 0.296929 O\n0.696609 0.827446 0.702319 O\n0.940750 0.498756 0.898475 O\n0.118023 0.975003 0.873846 O\n0.106710 0.698516 0.866839 O\n0.272709 0.662744 0.549763 O\n0.851230 0.330857 0.290730 O\n0.696609 0.172554 0.202319 O\n0.059250 0.498756 0.601525 O\n0.824119 0.597584 0.180455 O\n0.107750 0.025630 0.703071 O\n0.381977 0.024997 0.873846 O\n0.892729 0.847306 0.905358 O\n0.227291 0.662744 0.049763 O\n0.351230 0.669143 0.209270 O\n0.675881 0.597584 0.680455 O\n0.438771 0.716355 0.671623 O\n0.561229 0.283645 0.328377 O\n0.618023 0.024997 0.626154 O\n0.892250 0.974370 0.296929 O\n",
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"formula_full": "K16 Mn16 Mo24 O96",
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},
{
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