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{
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{
"id": "mp-1224270",
"created_at": "2022-09-04T14:39:07.952774Z",
"structure_string": "K1 Na1 Ca3 Mg10 Si16 O48\n1.0\n10.159076 0.000000 0.000000\n-4.382621 9.581107 0.000000\n-2.794082 -2.705499 9.821764\nK Na Ca Mg Si O\n1 1 3 10 16 48\ndirect\n0.510416 0.003045 0.743540 K\n0.721865 0.442017 0.608568 Na\n0.716626 0.436425 0.110729 Ca\n0.278553 0.563786 0.892488 Ca\n0.284856 0.563179 0.388718 Ca\n0.817220 0.637401 0.413594 Mg\n0.819377 0.636095 0.904914 Mg\n0.178887 0.360644 0.589706 Mg\n0.179934 0.357384 0.089432 Mg\n0.900108 0.799811 0.700363 Mg\n0.899626 0.799069 0.201039 Mg\n0.099166 0.198487 0.799195 Mg\n0.100444 0.199823 0.301735 Mg\n0.003102 0.998563 0.004986 Mg\n0.998507 0.999822 0.501453 Mg\n0.192585 0.832958 0.949522 Si\n0.187255 0.830579 0.444794 Si\n0.357021 0.169444 0.528893 Si\n0.359478 0.167402 0.033794 Si\n0.807991 0.168161 0.551226 Si\n0.812621 0.168816 0.054715 Si\n0.643103 0.830685 0.970459 Si\n0.640638 0.832692 0.466829 Si\n0.117780 0.660029 0.656136 Si\n0.114858 0.654970 0.153966 Si\n0.460268 0.344750 0.328353 Si\n0.457805 0.341100 0.826247 Si\n0.884136 0.342292 0.842515 Si\n0.883429 0.343581 0.345456 Si\n0.539621 0.655905 0.173436 Si\n0.542196 0.658881 0.673234 Si\n0.952027 0.658152 0.610637 O\n0.944944 0.649073 0.110119 O\n0.295699 0.350704 0.785873 O\n0.294067 0.348910 0.284169 O\n0.054543 0.347822 0.889342 O\n0.055180 0.352263 0.389733 O\n0.706228 0.657371 0.718501 O\n0.703126 0.649386 0.213934 O\n0.023437 0.823836 0.910493 O\n0.018688 0.821014 0.407732 O\n0.197127 0.178975 0.497387 O\n0.198591 0.175365 0.997825 O\n0.978463 0.178763 0.590572 O\n0.980890 0.177245 0.092896 O\n0.801907 0.820487 0.003718 O\n0.799607 0.822487 0.501013 O\n0.323434 0.999599 0.514730 O\n0.329957 0.000126 0.019891 O\n0.670812 0.999981 0.481973 O\n0.675396 0.999828 0.983746 O\n0.126908 0.512882 0.666031 O\n0.122544 0.507202 0.163464 O\n0.609378 0.495963 0.407132 O\n0.613536 0.488343 0.909383 O\n0.884225 0.492625 0.839845 O\n0.876938 0.491771 0.335061 O\n0.384696 0.508062 0.088804 O\n0.386126 0.511260 0.590565 O\n0.226033 0.768363 0.817089 O\n0.218955 0.761152 0.315098 O\n0.452524 0.233893 0.430489 O\n0.456022 0.232743 0.932786 O\n0.776551 0.227494 0.686464 O\n0.780374 0.238117 0.183613 O\n0.541594 0.762430 0.065459 O\n0.542059 0.767785 0.566962 O\n0.211192 0.731655 0.054300 O\n0.217809 0.740265 0.558575 O\n0.470296 0.255134 0.689500 O\n0.479199 0.269165 0.188181 O\n0.788747 0.264323 0.443044 O\n0.786523 0.259894 0.941297 O\n0.523681 0.739885 0.811393 O\n0.519864 0.732201 0.311327 O\n0.065531 0.999342 0.223005 O\n0.065237 0.999697 0.719164 O\n0.935109 0.999564 0.774910 O\n0.934756 0.999606 0.276744 O\n",
"nsites": 79,
"nelements": 6,
"elements": [
"K",
"Na",
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"Si",
"O"
],
"chemical_system": "Ca-K-Mg-Na-O-Si",
"density": 2.8533230171617983,
"density_atomic": 0.08263569748740396,
"volume": 956.0033061019647,
"volume_molar": 7.287577818191644,
"formula_full": "K1 Na1 Ca3 Mg10 Si16 O48",
"formula_reduced": "KNaCa3Mg10(SiO3)16",
"formula_anonymous": "ABC3D10E16F48",
"energy": -587.57561203,
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"band_gap": 3.3256,
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"total_magnetization": 0.0007558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.955000Z",
"spacegroup": 1
},
{
"id": "mp-1224991",
"created_at": "2022-09-04T14:45:07.323418Z",
"structure_string": "K2 Na2 Ca4 Mg15 Si24 O72\n1.0\n9.161551 8.240962 0.000000\n-9.161551 8.240962 0.000000\n0.000000 3.634852 9.495399\nK Na Ca Mg Si O\n2 2 4 15 24 72\ndirect\n0.160544 0.160544 0.353472 K\n0.827526 0.827526 0.686703 K\n0.776168 0.223660 0.499622 Na\n0.223660 0.776168 0.499622 Na\n0.113181 0.553866 0.167668 Ca\n0.445617 0.886862 0.832413 Ca\n0.886862 0.445617 0.832413 Ca\n0.553866 0.113181 0.167668 Ca\n0.178671 0.821418 0.000202 Mg\n0.843986 0.483619 0.335072 Mg\n0.516200 0.156118 0.665063 Mg\n0.483619 0.843986 0.335072 Mg\n0.156118 0.516200 0.665063 Mg\n0.821418 0.178671 0.000202 Mg\n0.333154 0.333154 0.668052 Mg\n0.999534 0.999534 0.000497 Mg\n0.666586 0.666586 0.332326 Mg\n0.261338 0.074260 0.833055 Mg\n0.925816 0.738851 0.166715 Mg\n0.594976 0.404869 0.499965 Mg\n0.738851 0.925816 0.166715 Mg\n0.404869 0.594976 0.499965 Mg\n0.074260 0.261338 0.833055 Mg\n0.411725 0.243512 0.948438 Si\n0.076361 0.906217 0.281619 Si\n0.743302 0.573608 0.614262 Si\n0.573608 0.743302 0.614262 Si\n0.243512 0.411725 0.948438 Si\n0.906217 0.076361 0.281619 Si\n0.588130 0.756523 0.051947 Si\n0.256738 0.426205 0.385532 Si\n0.923585 0.093729 0.718432 Si\n0.426205 0.256738 0.385532 Si\n0.093729 0.923585 0.718432 Si\n0.756523 0.588130 0.051947 Si\n0.331306 0.990162 0.124837 Si\n0.998600 0.655089 0.457065 Si\n0.665052 0.322253 0.792337 Si\n0.322253 0.665052 0.792337 Si\n0.990162 0.331306 0.124837 Si\n0.655089 0.998600 0.457065 Si\n0.668374 0.010244 0.875481 Si\n0.334872 0.677557 0.207689 Si\n0.001061 0.345293 0.543191 Si\n0.677557 0.334872 0.207689 Si\n0.345293 0.001061 0.543191 Si\n0.010244 0.668374 0.875481 Si\n0.467790 0.467790 0.616878 O\n0.134320 0.134320 0.952655 O\n0.801135 0.801135 0.285712 O\n0.865412 0.865412 0.046491 O\n0.532080 0.532080 0.382816 O\n0.198841 0.198841 0.712989 O\n0.436226 0.945535 0.176266 O\n0.100722 0.605057 0.507754 O\n0.770454 0.277269 0.843497 O\n0.277269 0.770454 0.843497 O\n0.945535 0.436226 0.176266 O\n0.605057 0.100722 0.507754 O\n0.563548 0.054302 0.823826 O\n0.229528 0.722490 0.156462 O\n0.898848 0.394557 0.492676 O\n0.722490 0.229528 0.156462 O\n0.394557 0.898848 0.492676 O\n0.054302 0.563548 0.823826 O\n0.387515 0.211938 0.811211 O\n0.053636 0.877017 0.142783 O\n0.720046 0.544544 0.476106 O\n0.544544 0.720046 0.476106 O\n0.211938 0.387515 0.811211 O\n0.877017 0.053636 0.142783 O\n0.612383 0.787890 0.188998 O\n0.279978 0.455337 0.523704 O\n0.946314 0.122656 0.857341 O\n0.455337 0.279978 0.523704 O\n0.122656 0.946314 0.857341 O\n0.787890 0.612383 0.188998 O\n0.305695 0.958229 0.987049 O\n0.970500 0.624568 0.319380 O\n0.634696 0.293167 0.657056 O\n0.624568 0.970500 0.319380 O\n0.293167 0.634696 0.657056 O\n0.958229 0.305695 0.987049 O\n0.693971 0.041923 0.013257 O\n0.365288 0.706715 0.342892 O\n0.029254 0.375401 0.680989 O\n0.375401 0.029254 0.680989 O\n0.041923 0.693971 0.013257 O\n0.706715 0.365288 0.342892 O\n0.367862 0.132898 0.089538 O\n0.031242 0.797568 0.421950 O\n0.704789 0.464866 0.755151 O\n0.464866 0.704789 0.755151 O\n0.132898 0.367862 0.089538 O\n0.797568 0.031242 0.421950 O\n0.632742 0.867129 0.910525 O\n0.295309 0.535006 0.244682 O\n0.969440 0.202310 0.578025 O\n0.535006 0.295309 0.244682 O\n0.202310 0.969439 0.578025 O\n0.867129 0.632742 0.910525 O\n0.548411 0.280209 0.930347 O\n0.211769 0.954957 0.257434 O\n0.879278 0.619547 0.593365 O\n0.619547 0.879278 0.593365 O\n0.280209 0.548411 0.930347 O\n0.954957 0.211769 0.257434 O\n0.451712 0.719654 0.069600 O\n0.120567 0.380405 0.407143 O\n0.788110 0.044851 0.743151 O\n0.380405 0.120567 0.407143 O\n0.044851 0.788110 0.743151 O\n0.719654 0.451712 0.069600 O\n0.676334 0.676334 0.651424 O\n0.345113 0.345113 0.986075 O\n0.008864 0.008864 0.319037 O\n0.655809 0.655809 0.012691 O\n0.323016 0.323016 0.348653 O\n0.991141 0.991141 0.680001 O\n",
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"elements": [
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],
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"density": 2.8664659967245343,
"density_atomic": 0.08299593692264415,
"volume": 1433.8051284475916,
"volume_molar": 7.255946475564099,
"formula_full": "K2 Na2 Ca4 Mg15 Si24 O72",
"formula_reduced": "K2Na2Ca4Mg15(SiO3)24",
"formula_anonymous": "A2B2C4D15E24F72",
"energy": -892.22911632,
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"updated_at": "2021-11-28T01:36:47.393000Z",
"spacegroup": 8
},
{
"id": "mp-1223552",
"created_at": "2022-09-04T14:40:03.071035Z",
"structure_string": "K1 Na1 Ca1 Mg5 Si8 O24\n1.0\n-0.015984 -0.000077 5.319597\n-9.852017 -0.000885 2.624919\n4.925212 -9.150491 -1.312305\nK Na Ca Mg Si O\n1 1 1 5 8 24\ndirect\n0.968944 0.515508 0.002524 K\n0.500041 0.723306 0.446827 Na\n0.500295 0.278595 0.558341 Ca\n0.500435 0.906064 0.811676 Mg\n0.500444 0.092956 0.185667 Mg\n0.999125 0.999568 0.998727 Mg\n0.000120 0.818741 0.636626 Mg\n0.999949 0.178339 0.356138 Mg\n0.701541 0.187710 0.830147 Si\n0.700442 0.357654 0.170026 Si\n0.299776 0.813109 0.170227 Si\n0.298717 0.643112 0.829939 Si\n0.193341 0.112978 0.656576 Si\n0.195169 0.455024 0.342727 Si\n0.804984 0.888424 0.343463 Si\n0.806844 0.543900 0.655970 Si\n0.407759 0.221748 0.763867 O\n0.404843 0.451771 0.232501 O\n0.596021 0.780881 0.231970 O\n0.593154 0.542945 0.764375 O\n0.270091 0.949669 0.658746 O\n0.276346 0.290436 0.347004 O\n0.723434 0.056957 0.347273 O\n0.729788 0.709400 0.658329 O\n0.314983 0.086955 0.999894 O\n0.685993 0.912028 0.999944 O\n0.786604 0.021461 0.824309 O\n0.787074 0.196362 0.175649 O\n0.212790 0.980008 0.175955 O\n0.213343 0.803339 0.823900 O\n0.201851 0.122802 0.508947 O\n0.198015 0.606745 0.495531 O\n0.801322 0.888625 0.495478 O\n0.797801 0.386235 0.509082 O\n0.898389 0.213758 0.737713 O\n0.905865 0.469090 0.258380 O\n0.093477 0.789731 0.257791 O\n0.100857 0.525196 0.738388 O\n0.701468 0.327980 0.999692 O\n0.301564 0.672188 0.999683 O\n",
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"formula_full": "K1 Na1 Ca1 Mg5 Si8 O24",
"formula_reduced": "KNaCaMg5(SiO3)8",
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"updated_at": "2021-11-28T01:34:45.609000Z",
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},
{
"id": "mp-1223618",
"created_at": "2022-09-04T14:48:24.229061Z",
"structure_string": "K1 Na1 Ca1 Co5 Si8 O24\n1.0\n-0.017912 0.000160 5.291719\n-9.864080 -0.002793 2.633530\n-4.934704 -9.148550 1.316527\nK Na Ca Co Si O\n1 1 1 5 8 24\ndirect\n0.978543 0.509156 0.003870 K\n0.500398 0.273968 0.451489 Na\n0.500415 0.725175 0.549068 Ca\n0.500300 0.083358 0.833591 Co\n0.500077 0.915952 0.169014 Co\n0.999758 0.001881 0.997184 Co\n0.000499 0.183594 0.633195 Co\n0.000147 0.820909 0.358818 Co\n0.195680 0.452314 0.661214 Si\n0.196512 0.114792 0.341339 Si\n0.804087 0.544137 0.341820 Si\n0.804712 0.887443 0.660630 Si\n0.697126 0.359021 0.831885 Si\n0.700942 0.190183 0.169729 Si\n0.299573 0.640848 0.169970 Si\n0.303254 0.810165 0.831538 Si\n0.402421 0.459085 0.767560 O\n0.403611 0.222133 0.229325 O\n0.597179 0.549061 0.229336 O\n0.598322 0.773948 0.767735 O\n0.701077 0.329394 0.999960 O\n0.302097 0.671553 0.000009 O\n0.775908 0.199780 0.822517 O\n0.788675 0.023382 0.173602 O\n0.211525 0.803451 0.174116 O\n0.223907 0.978796 0.821821 O\n0.279382 0.284068 0.667381 O\n0.280170 0.946065 0.345109 O\n0.720147 0.709075 0.345318 O\n0.720691 0.049349 0.666910 O\n0.267375 0.097067 0.990160 O\n0.733151 0.912306 0.989986 O\n0.898818 0.472315 0.738161 O\n0.904409 0.212113 0.259209 O\n0.095411 0.529665 0.258672 O\n0.100766 0.789908 0.738867 O\n0.205546 0.607358 0.510617 O\n0.204640 0.111452 0.494317 O\n0.795862 0.394031 0.494202 O\n0.794888 0.881950 0.510758 O\n",
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"formula_full": "K1 Na1 Ca1 Co5 Si8 O24",
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{
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{
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{
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{
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