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{
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"results": [
{
"id": "mp-1249484",
"created_at": "2022-09-04T14:43:24.714532Z",
"structure_string": "K2 Mg6 Al2 Si6 O20 F4\n1.0\n14.146969 -1.407588 -0.608625\n2.853451 5.016419 -0.608625\n0.376691 0.662229 7.161643\nK Mg Al Si O F\n2 6 2 6 20 4\ndirect\n0.003837 0.479801 0.059419 K\n0.503837 0.512526 0.940581 K\n0.979681 0.174456 0.632620 Mg\n0.097349 0.599838 0.596855 Mg\n0.336874 0.445464 0.600565 Mg\n0.479681 0.866181 0.367380 Mg\n0.597349 0.205464 0.403145 Mg\n0.836874 0.880788 0.399435 Mg\n0.269145 0.428558 0.218581 Al\n0.769145 0.033151 0.781419 Al\n0.267903 0.922763 0.246287 Si\n0.170597 0.804261 0.928574 Si\n0.304651 0.946164 0.643228 Si\n0.670597 0.854547 0.071426 Si\n0.804651 0.444534 0.356772 Si\n0.767903 0.541432 0.753713 Si\n0.913608 0.445503 0.430762 O\n0.339454 0.086334 0.214660 O\n0.170011 0.009643 0.094192 O\n0.340130 0.624554 0.204031 O\n0.308475 0.188718 0.736982 O\n0.214676 0.510851 0.436528 O\n0.182775 0.545327 0.032533 O\n0.272367 0.758331 0.790516 O\n0.223119 0.994475 0.460623 O\n0.572894 0.973225 0.209487 O\n0.413608 0.727282 0.569238 O\n0.808475 0.194332 0.263018 O\n0.682775 0.089122 0.967467 O\n0.772367 0.696935 0.209484 O\n0.839454 0.234757 0.785340 O\n0.723119 0.559286 0.539377 O\n0.670011 0.650336 0.905808 O\n0.840130 0.695188 0.795969 O\n0.714676 0.059798 0.563472 O\n0.072894 0.880988 0.790513 O\n0.059015 0.359657 0.714899 F\n0.973440 0.869841 0.485359 F\n0.473440 0.183279 0.514641 F\n0.559015 0.522312 0.285101 F\n",
"nsites": 40,
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"Si",
"O",
"F"
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"volume": 543.0304608166638,
"volume_molar": 8.175514680014034,
"formula_full": "K2 Mg6 Al2 Si6 O20 F4",
"formula_reduced": "KMg3AlSi3(O5F)2",
"formula_anonymous": "ABC2D3E3F10",
"energy": -284.09984947000004,
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"updated_at": "2021-11-28T01:36:16.353000Z",
"spacegroup": 4
},
{
"id": "mp-1223631",
"created_at": "2022-09-04T14:48:21.293767Z",
"structure_string": "K2 Mg6 Al2 Si6 O22 F2\n1.0\n4.662290 2.698246 0.000000\n-4.662290 2.698246 0.000000\n0.000000 1.880391 20.605030\nK Mg Al Si O F\n2 6 2 6 22 2\ndirect\n0.084493 0.910154 0.263054 K\n0.910154 0.084493 0.763054 K\n0.335745 0.168993 0.497971 Mg\n0.827013 0.658682 0.999800 Mg\n0.658682 0.827013 0.499800 Mg\n0.168993 0.335745 0.997971 Mg\n0.000397 0.500773 0.499601 Mg\n0.500773 0.000397 0.999601 Mg\n0.725565 0.211556 0.366015 Al\n0.211556 0.725565 0.866015 Al\n0.788940 0.279114 0.133777 Si\n0.279114 0.788940 0.633777 Si\n0.389991 0.548858 0.363232 Si\n0.456777 0.612329 0.133803 Si\n0.612329 0.456777 0.633803 Si\n0.548858 0.389991 0.863232 Si\n0.559419 0.391942 0.335756 O\n0.612863 0.435504 0.163232 O\n0.435504 0.612863 0.663232 O\n0.391942 0.559419 0.835756 O\n0.567494 0.879511 0.333391 O\n0.112799 0.432299 0.162123 O\n0.432299 0.112799 0.662123 O\n0.879511 0.567494 0.833391 O\n0.079927 0.398213 0.333560 O\n0.613461 0.935554 0.162357 O\n0.935554 0.613461 0.662357 O\n0.398213 0.079927 0.833560 O\n0.688786 0.182079 0.451894 O\n0.811389 0.307212 0.055133 O\n0.307212 0.811389 0.555133 O\n0.182079 0.688786 0.951894 O\n0.357258 0.523485 0.444357 O\n0.483843 0.641264 0.055111 O\n0.641264 0.483843 0.555111 O\n0.523485 0.357258 0.944357 O\n0.148110 0.980598 0.044897 O\n0.980598 0.148110 0.544897 O\n0.015642 0.841965 0.450937 F\n0.841965 0.015642 0.950937 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
"K",
"Mg",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Mg-O-Si",
"density": 2.679315453674959,
"density_atomic": 0.07715710406443703,
"volume": 518.422774999362,
"volume_molar": 7.805037310589918,
"formula_full": "K2 Mg6 Al2 Si6 O22 F2",
"formula_reduced": "KMg3AlSi3O11F",
"formula_anonymous": "ABCD3E3F11",
"energy": -290.19231674,
"energy_per_atom": -7.254807918500001,
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"energy_uncorrected": -274.15431674,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.999628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.970000Z",
"spacegroup": 9
},
{
"id": "mp-1211355",
"created_at": "2022-09-04T14:42:48.315876Z",
"structure_string": "K1 Li1 Al2 Si4 O10 F2\n1.0\n4.617929 2.668281 0.000000\n-4.617929 2.668281 0.000000\n0.000000 1.969111 10.203603\nK Li Al Si O F\n1 1 2 4 10 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Li\n0.830241 0.169759 0.500000 Al\n0.169759 0.830241 0.500000 Al\n0.587410 0.250425 0.231267 Si\n0.412590 0.749575 0.768733 Si\n0.749575 0.412590 0.768733 Si\n0.250425 0.587410 0.231267 Si\n0.429677 0.941586 0.168349 O\n0.570323 0.058414 0.831651 O\n0.058414 0.570323 0.831651 O\n0.941586 0.429677 0.168349 O\n0.537432 0.174631 0.396263 O\n0.462568 0.825369 0.603737 O\n0.825369 0.462568 0.603737 O\n0.174631 0.537432 0.396263 O\n0.454552 0.454552 0.174835 O\n0.545448 0.545448 0.825165 O\n0.886262 0.886262 0.408411 F\n0.113738 0.113738 0.591589 F\n",
"nsites": 20,
"nelements": 6,
"elements": [
"K",
"Li",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Li-O-Si",
"density": 2.70972669822607,
"density_atomic": 0.07953671172099179,
"volume": 251.45620892850522,
"volume_molar": 7.571523425717136,
"formula_full": "K1 Li1 Al2 Si4 O10 F2",
"formula_reduced": "KLiAl2Si4(O5F)2",
"formula_anonymous": "ABC2D2E4F10",
"energy": -144.35070416000002,
"energy_per_atom": -7.217535208000001,
"energy_above_hull": null,
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"energy_uncorrected": -136.55670416,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0006597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.424000Z",
"spacegroup": 12
},
{
"id": "mp-735910",
"created_at": "2022-09-04T14:39:22.568500Z",
"structure_string": "K3 Li5 Al6 Si10 O30 F6\n1.0\n5.352626 0.000000 0.000000\n2.534470 4.827058 0.000000\n1.146739 0.173783 32.619550\nK Li Al Si O F\n3 5 6 10 30 6\ndirect\n0.639366 0.585514 0.292720 K\n0.500000 0.500000 0.000000 K\n0.360634 0.414486 0.707280 K\n0.500000 0.000000 0.500000 Li\n0.856278 0.826133 0.212379 Li\n0.219677 0.025914 0.195440 Li\n0.780323 0.974086 0.804560 Li\n0.143722 0.173867 0.787621 Li\n0.053884 0.714663 0.118788 Al\n0.161516 0.720578 0.511261 Al\n0.500807 0.534713 0.817029 Al\n0.838484 0.279422 0.488739 Al\n0.499193 0.465287 0.182971 Al\n0.946116 0.285337 0.881212 Al\n0.407641 0.890716 0.909643 Si\n0.702735 0.726942 0.742968 Si\n0.462199 0.742767 0.586559 Si\n0.192960 0.916213 0.413426 Si\n0.914019 0.897942 0.029673 Si\n0.297265 0.273058 0.257032 Si\n0.085981 0.102058 0.970327 Si\n0.807040 0.083787 0.586574 Si\n0.537801 0.257233 0.413441 Si\n0.592359 0.109284 0.090357 Si\n0.035919 0.578189 0.034733 O\n0.449266 0.733222 0.535532 O\n0.870282 0.089904 0.396800 O\n0.674273 0.846855 0.121090 O\n0.167980 0.733360 0.167811 O\n0.562398 0.068311 0.040072 O\n0.511644 0.805726 0.787841 O\n0.636883 0.411025 0.599648 O\n0.512991 0.870009 0.703131 O\n0.145178 0.946897 0.466466 O\n0.374434 0.079990 0.402059 O\n0.113157 0.610477 0.257596 O\n0.959235 0.011998 0.078815 O\n0.652225 0.601767 0.894531 O\n0.938324 0.834331 0.749545 O\n0.625566 0.920010 0.597941 O\n0.363117 0.588975 0.400352 O\n0.061676 0.165669 0.250455 O\n0.347775 0.398233 0.105469 O\n0.040765 0.988002 0.921185 O\n0.325727 0.153145 0.878910 O\n0.129718 0.910096 0.603200 O\n0.886843 0.389523 0.742404 O\n0.854822 0.053103 0.533534 O\n0.487009 0.129991 0.296869 O\n0.964081 0.421811 0.965267 O\n0.488356 0.194274 0.212159 O\n0.437602 0.931689 0.959928 O\n0.832020 0.266640 0.832189 O\n0.550734 0.266778 0.464468 O\n0.160088 0.419322 0.530368 F\n0.597861 0.665258 0.212852 F\n0.839912 0.580678 0.469632 F\n0.195000 0.698278 0.846587 F\n0.805000 0.301722 0.153413 F\n0.402139 0.334742 0.787148 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
"K",
"Li",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Li-O-Si",
"density": 2.34207082992047,
"density_atomic": 0.07119079920130561,
"volume": 842.8055405072574,
"volume_molar": 8.459155997070978,
"formula_full": "K3 Li5 Al6 Si10 O30 F6",
"formula_reduced": "K3Li5Al6Si10(O5F)6",
"formula_anonymous": "A3B5C6D6E10F30",
"energy": -418.84028326,
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"energy_uncorrected": -395.45828326,
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"updated_at": "2021-11-28T01:34:29.079000Z",
"spacegroup": 2
},
{
"id": "mp-735824",
"created_at": "2022-09-04T14:43:14.167570Z",
"structure_string": "K5 Li10 Al5 Si20 O50 F10\n1.0\n6.349631 0.000000 0.000000\n-3.099032 6.353065 0.000000\n-1.357426 -1.383301 33.167085\nK Li Al Si O F\n5 10 5 20 50 10\ndirect\n0.852786 0.225105 0.684123 K\n0.000000 0.000000 0.500000 K\n0.147214 0.774895 0.315877 K\n0.012806 0.446541 0.097825 K\n0.987194 0.553459 0.902175 K\n0.268208 0.336024 0.752821 Li\n0.078118 0.763884 0.808819 Li\n0.162637 0.560366 0.527210 Li\n0.097848 0.171432 0.379246 Li\n0.837363 0.439634 0.472790 Li\n0.921882 0.236116 0.191181 Li\n0.535055 0.886563 0.073176 Li\n0.902152 0.828568 0.620754 Li\n0.731792 0.663976 0.247179 Li\n0.464945 0.113437 0.926824 Li\n0.271161 0.352337 0.616083 Al\n0.504650 0.799300 0.163308 Al\n0.000000 0.000000 0.000000 Al\n0.495350 0.200700 0.836692 Al\n0.728839 0.647663 0.383917 Al\n0.573637 0.342750 0.332278 Si\n0.529234 0.168487 0.225572 Si\n0.693804 0.067706 0.287282 Si\n0.611850 0.823279 0.922118 Si\n0.657671 0.497174 0.014313 Si\n0.927239 0.073444 0.829042 Si\n0.561825 0.599507 0.838165 Si\n0.613666 0.566400 0.535245 Si\n0.737167 0.301387 0.573681 Si\n0.457560 0.026290 0.463677 Si\n0.262833 0.698613 0.426319 Si\n0.438175 0.400493 0.161835 Si\n0.072761 0.926556 0.170958 Si\n0.342329 0.502826 0.985687 Si\n0.388150 0.176721 0.077882 Si\n0.306196 0.932294 0.712718 Si\n0.470766 0.831513 0.774428 Si\n0.542440 0.973710 0.536323 Si\n0.426363 0.657250 0.667722 Si\n0.386334 0.433600 0.464755 Si\n0.610759 0.840507 0.315936 O\n0.376601 0.668349 0.030990 O\n0.530339 0.625275 0.756427 O\n0.427711 0.018780 0.267208 O\n0.192441 0.074842 0.845260 O\n0.803994 0.438436 0.532159 O\n0.227457 0.956540 0.118064 O\n0.365773 0.675825 0.818661 O\n0.184419 0.101717 0.712819 O\n0.335667 0.173988 0.348613 O\n0.366050 0.667045 0.949762 O\n0.552493 0.408876 0.587170 O\n0.199930 0.799482 0.757565 O\n0.306838 0.928478 0.506811 O\n0.348467 0.816169 0.116509 O\n0.430823 0.535157 0.711867 O\n0.515891 0.265458 0.449833 O\n0.981450 0.350378 0.599187 O\n0.593178 0.634841 0.889479 O\n0.342711 0.369053 0.515621 O\n0.378243 0.945633 0.192102 O\n0.779770 0.255961 0.323676 O\n0.637374 0.735092 0.040316 O\n0.190515 0.202636 0.176429 O\n0.843913 0.893780 0.955264 O\n0.809485 0.797364 0.823571 O\n0.220230 0.744039 0.676324 O\n0.621757 0.054367 0.807898 O\n0.018550 0.649622 0.400813 O\n0.484109 0.734542 0.550167 O\n0.569177 0.464843 0.288133 O\n0.651533 0.183831 0.883491 O\n0.800070 0.200518 0.242435 O\n0.447507 0.591124 0.412830 O\n0.633950 0.332955 0.050238 O\n0.664333 0.826012 0.651387 O\n0.815581 0.898283 0.287181 O\n0.156087 0.106220 0.044736 O\n0.634227 0.324175 0.181339 O\n0.772543 0.043460 0.881936 O\n0.196006 0.561564 0.467841 O\n0.807559 0.925158 0.154740 O\n0.362626 0.264908 0.959684 O\n0.572289 0.981220 0.732792 O\n0.469661 0.374725 0.243573 O\n0.623399 0.331651 0.969010 O\n0.657289 0.630947 0.484379 O\n0.406822 0.365159 0.110521 O\n0.389241 0.159493 0.684064 O\n0.693162 0.071522 0.493189 O\n0.005796 0.331330 0.839403 F\n0.161412 0.082982 0.610705 F\n0.011761 0.127166 0.780921 F\n0.134450 0.232001 0.439587 F\n0.865550 0.767999 0.560413 F\n0.988239 0.872834 0.219079 F\n0.838588 0.917018 0.389295 F\n0.948259 0.672324 0.011820 F\n0.994204 0.668670 0.160597 F\n0.051741 0.327676 0.988180 F\n",
"nsites": 100,
"nelements": 6,
"elements": [
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"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Li-O-Si",
"density": 2.4219914422834052,
"density_atomic": 0.07474134517006525,
"volume": 1337.9475546293902,
"volume_molar": 8.057308503475976,
"formula_full": "K5 Li10 Al5 Si20 O50 F10",
"formula_reduced": "KLi2AlSi4(O5F)2",
"formula_anonymous": "ABC2D2E4F10",
"energy": -650.37845619,
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"updated_at": "2021-11-28T01:36:16.094000Z",
"spacegroup": 2
},
{
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