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{
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{
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"structure_string": "Na4 Al4 Si6 H4 O20\n1.0\n0.000000 8.972242 9.302624\n3.360620 0.000000 9.302624\n3.360620 8.972242 0.000000\nNa Al Si H O\n4 4 6 4 20\ndirect\n0.639838 0.429324 0.800697 Na\n0.130141 0.800697 0.429324 Na\n0.820676 0.610162 0.119859 Na\n0.449303 0.119859 0.610162 Na\n0.507567 0.682889 0.559984 Al\n0.249560 0.559984 0.682889 Al\n0.567111 0.742433 0.000440 Al\n0.690016 0.000440 0.742433 Al\n0.745104 0.684125 0.556747 Si\n0.014024 0.556747 0.684125 Si\n0.565875 0.504896 0.235976 Si\n0.693253 0.235976 0.504896 Si\n0.000329 0.999671 0.999671 Si\n0.250329 0.249671 0.249671 Si\n0.142278 0.210857 0.993205 H\n0.653660 0.993205 0.210857 H\n0.039143 0.107722 0.596340 H\n0.256795 0.596340 0.107722 H\n0.638185 0.666122 0.768887 O\n0.926807 0.768887 0.666122 O\n0.583878 0.611815 0.323193 O\n0.481113 0.323193 0.611815 O\n0.638683 0.735410 0.488210 O\n0.137698 0.488210 0.735410 O\n0.514590 0.611317 0.112302 O\n0.761790 0.112302 0.611317 O\n0.626535 0.446958 0.571131 O\n0.355376 0.571131 0.446958 O\n0.803042 0.623465 0.894624 O\n0.678869 0.894624 0.623465 O\n0.018206 0.448888 0.335711 O\n0.197195 0.335711 0.448888 O\n0.801112 0.231794 0.052805 O\n0.914289 0.052805 0.231794 O\n0.329766 0.029080 0.204905 O\n0.436250 0.204905 0.029080 O\n0.220920 0.920234 0.813750 O\n0.045095 0.813750 0.920234 O\n",
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{
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"formula_full": "Na4 Al4 Si6 H8 O24",
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},
{
"id": "mp-677670",
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"structure_string": "Na8 Al8 Si12 H16 O48\n1.0\n8.722281 0.000000 0.000000\n-3.844863 -7.914924 0.000000\n-3.135528 0.497911 -15.741304\nNa Al Si H O\n8 8 12 16 48\ndirect\n0.391522 0.471330 0.846101 Na\n0.338035 0.979754 0.825532 Na\n0.622461 0.965019 0.734304 Na\n0.427603 0.361528 0.464475 Na\n0.077857 0.820329 0.301262 Na\n0.547154 0.955113 0.298520 Na\n0.803684 0.479496 0.494720 Na\n0.967186 0.484467 0.050350 Na\n0.722196 0.386164 0.828328 Al\n0.046741 0.301360 0.560005 Al\n0.324062 0.652332 0.648044 Al\n0.532439 0.316462 0.081738 Al\n0.138191 0.175698 0.034650 Al\n0.310269 0.475622 0.164015 Al\n0.567767 0.785123 0.500402 Al\n0.527113 0.677519 0.049875 Al\n0.951216 0.054181 0.862907 Si\n0.093505 0.054129 0.450734 Si\n0.755464 0.957593 0.958160 Si\n0.424142 0.186970 0.670794 Si\n0.352105 0.132233 0.190222 Si\n0.728910 0.375313 0.283603 Si\n0.809646 0.849374 0.423685 Si\n0.048154 0.908684 0.638515 Si\n0.917099 0.742364 0.746929 Si\n0.093788 0.632023 0.888284 Si\n0.687570 0.693306 0.234155 Si\n0.160367 0.614662 0.454241 Si\n0.077080 0.755843 0.941078 H\n0.254582 0.037404 0.446838 H\n0.894347 0.364407 0.288439 H\n0.614706 0.209431 0.581707 H\n0.929939 0.967494 0.585014 H\n0.084420 0.365834 0.724682 H\n0.447364 0.610682 0.334271 H\n0.624158 0.147629 0.941939 H\n0.402743 0.346478 0.672462 H\n0.087028 0.820333 0.575035 H\n0.127018 0.534872 0.230173 H\n0.866142 0.956469 0.100172 H\n0.212109 0.266751 0.287558 H\n0.569402 0.606511 0.728631 H\n0.143834 0.352801 0.055253 H\n0.259569 0.847069 0.072777 H\n0.486781 0.597562 0.250401 O\n0.051185 0.720824 0.432971 O\n0.296511 0.655014 0.897653 O\n0.135380 0.134178 0.928842 O\n0.143652 0.453374 0.644273 O\n0.561753 0.205461 0.767485 O\n0.090719 0.335713 0.788874 O\n0.489278 0.655381 0.732366 O\n0.407326 0.993423 0.631483 O\n0.331690 0.549843 0.967716 O\n0.030113 0.423793 0.471689 O\n0.661408 0.759097 0.972788 O\n0.236188 0.731803 0.057370 O\n0.253112 0.642943 0.367170 O\n0.323983 0.844328 0.684911 O\n0.159919 0.197780 0.527657 O\n0.608876 0.029727 0.954257 O\n0.653394 0.888842 0.604743 O\n0.383475 0.714992 0.112220 O\n0.263152 0.255715 0.199975 O\n0.916648 0.031124 0.051950 O\n0.198478 0.288630 0.345979 O\n0.347177 0.676953 0.532617 O\n0.323033 0.126433 0.079831 O\n0.413506 0.616369 0.393699 O\n0.587450 0.318878 0.915985 O\n0.930198 0.451025 0.896247 O\n0.112142 0.470544 0.178883 O\n0.710214 0.684522 0.483351 O\n0.296696 0.957318 0.232830 O\n0.751893 0.564374 0.762559 O\n0.675233 0.936579 0.427236 O\n0.709704 0.794807 0.144881 O\n0.784654 0.064311 0.632104 O\n0.212988 0.069543 0.697214 O\n0.552383 0.274211 0.592923 O\n0.089347 0.713200 0.793900 O\n0.473058 0.474023 0.097209 O\n0.652046 0.233570 0.363483 O\n0.815441 0.182464 0.564429 O\n0.912322 0.890227 0.806890 O\n0.606145 0.387034 0.352528 O\n0.575564 0.248043 0.193094 O\n0.673433 0.371203 0.007952 O\n0.919343 0.198467 0.797785 O\n0.780790 0.564098 0.235956 O\n0.792564 0.815479 0.319230 O\n0.043766 0.128619 0.353833 O\n",
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"formula_full": "Na8 Al8 Si12 H16 O48",
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},
{
"id": "mp-706617",
"created_at": "2022-09-04T14:45:25.040546Z",
"structure_string": "Na4 Al2 Si6 H2 O18\n1.0\n7.271383 0.000000 0.000000\n3.167083 6.626597 0.000000\n1.655461 0.830344 8.595405\nNa Al Si H O\n4 2 6 2 18\ndirect\n0.611996 0.214529 0.055889 Na\n0.388004 0.785471 0.944111 Na\n0.761050 0.412645 0.441902 Na\n0.238950 0.587355 0.558098 Na\n0.953385 0.803962 0.853499 Al\n0.046615 0.196038 0.146501 Al\n0.805773 0.947349 0.362459 Si\n0.194227 0.052651 0.637541 Si\n0.585499 0.095548 0.692719 Si\n0.414501 0.904452 0.307281 Si\n0.897949 0.400656 0.813980 Si\n0.102051 0.599344 0.186020 Si\n0.590117 0.430216 0.752141 H\n0.409883 0.569784 0.247859 H\n0.863246 0.133404 0.280632 O\n0.136754 0.866596 0.719368 O\n0.526682 0.333591 0.652386 O\n0.473318 0.666409 0.347614 O\n0.001081 0.723065 0.346339 O\n0.998919 0.276935 0.653661 O\n0.701727 0.996566 0.848672 O\n0.298273 0.003434 0.151328 O\n0.978370 0.577541 0.794326 O\n0.021630 0.422459 0.205674 O\n0.619165 0.958714 0.275759 O\n0.380835 0.041286 0.724241 O\n0.965708 0.236584 0.963947 O\n0.034292 0.763416 0.036053 O\n0.644941 0.494801 0.823017 O\n0.355059 0.505199 0.176983 O\n0.738370 0.962349 0.548320 O\n0.261630 0.037651 0.451680 O\n",
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{
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"created_at": "2022-09-04T14:42:01.564311Z",
"structure_string": "Na4 Al4 Si6 H8 O24\n1.0\n0.000000 9.287441 9.436761\n3.325654 0.000000 9.436761\n3.325654 9.287441 0.000000\nNa Al Si H O\n4 4 6 8 24\ndirect\n0.820358 0.616640 0.118997 Na\n0.444005 0.118997 0.616640 Na\n0.131003 0.805995 0.429642 Na\n0.633360 0.429642 0.805995 Na\n0.579420 0.734484 0.997360 Al\n0.688736 0.997360 0.734484 Al\n0.252640 0.561264 0.670580 Al\n0.515516 0.670580 0.561264 Al\n0.249454 0.250546 0.250546 Si\n0.999454 0.000546 0.000546 Si\n0.569857 0.509259 0.238490 Si\n0.682394 0.238490 0.509259 Si\n0.011510 0.567606 0.680143 Si\n0.740741 0.680143 0.567606 Si\n0.118143 0.091901 0.485204 H\n0.304752 0.485204 0.091901 H\n0.764796 0.945248 0.131857 H\n0.158099 0.131857 0.945248 H\n0.980262 0.138948 0.724854 H\n0.155936 0.724854 0.138948 H\n0.525146 0.094064 0.269738 H\n0.111052 0.269738 0.094064 H\n0.336588 0.025992 0.210084 O\n0.427336 0.210084 0.025992 O\n0.039916 0.822664 0.913412 O\n0.224008 0.913412 0.822664 O\n0.531161 0.608193 0.112589 O\n0.748057 0.112589 0.608193 O\n0.137411 0.501943 0.718839 O\n0.641807 0.718839 0.501943 O\n0.814107 0.617471 0.883871 O\n0.684551 0.883871 0.617471 O\n0.366129 0.565449 0.435893 O\n0.632529 0.435893 0.565449 O\n0.579336 0.616094 0.336288 O\n0.468282 0.336288 0.616094 O\n0.913712 0.781718 0.670664 O\n0.633906 0.670664 0.781718 O\n0.813684 0.232622 0.047149 O\n0.906545 0.047149 0.232622 O\n0.202851 0.343455 0.436316 O\n0.017378 0.436316 0.343455 O\n0.003219 0.116199 0.608565 O\n0.272016 0.608565 0.116199 O\n0.641435 0.977984 0.246781 O\n0.133801 0.246781 0.977984 O\n",
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"formula_full": "Na4 Al4 Si6 H8 O24",
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{
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"structure_string": "Na4 Al4 Si6 H8 O24\n1.0\n8.079822 0.000000 0.000000\n-0.981561 8.404470 0.000000\n-1.547308 -2.233369 8.519617\nNa Al Si H O\n4 4 6 8 24\ndirect\n0.979868 0.746028 0.285995 Na\n0.601527 0.201780 0.595456 Na\n0.222556 0.976184 0.676760 Na\n0.981978 0.315387 0.797445 Na\n0.053339 0.135825 0.403261 Al\n0.859658 0.450491 0.422700 Al\n0.852130 0.857953 0.571944 Al\n0.552751 0.541764 0.211011 Al\n0.331582 0.945214 0.232827 Si\n0.404077 0.481054 0.830682 Si\n0.654900 0.178687 0.228536 Si\n0.694309 0.712573 0.971884 Si\n0.421121 0.747108 0.364707 Si\n0.917286 0.005010 0.901105 Si\n0.633635 0.106910 0.059793 H\n0.199012 0.635125 0.879637 H\n0.292233 0.374901 0.023458 H\n0.823137 0.497761 0.676808 H\n0.594429 0.852416 0.425539 H\n0.078138 0.255084 0.169647 H\n0.382653 0.710865 0.601275 H\n0.393840 0.832208 0.992531 H\n0.681415 0.681272 0.141490 O\n0.039275 0.169617 0.007394 O\n0.406071 0.421329 0.013459 O\n0.044194 0.463542 0.331272 O\n0.820309 0.881834 0.994488 O\n0.124844 0.313023 0.295255 O\n0.499369 0.097342 0.298905 O\n0.969988 0.977499 0.482504 O\n0.832851 0.399070 0.598531 O\n0.762600 0.083307 0.799205 O\n0.841539 0.193036 0.336992 O\n0.160463 0.006766 0.275011 O\n0.324527 0.757764 0.520969 O\n0.650167 0.381105 0.266318 O\n0.304753 0.883643 0.038547 O\n0.183742 0.224858 0.611487 O\n0.676860 0.955156 0.644361 O\n0.496095 0.684683 0.866905 O\n0.986283 0.884064 0.763992 O\n0.767448 0.553210 0.869033 O\n0.824849 0.656422 0.456356 O\n0.360591 0.327177 0.660653 O\n0.615101 0.420277 0.833636 O\n0.202511 0.523674 0.820237 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
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"H",
"O"
],
"chemical_system": "Al-H-Na-O-Si",
"density": 2.182659816867647,
"density_atomic": 0.0795107107448708,
"volume": 578.5384078329024,
"volume_molar": 7.573999406600055,
"formula_full": "Na4 Al4 Si6 H8 O24",
"formula_reduced": "Na2Al2Si3(HO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -294.3176299,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -277.8296299,
"band_gap": 2.8883,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.072000Z",
"spacegroup": 1
},
{
"id": "mp-1173733",
"created_at": "2022-09-04T14:46:51.916540Z",
"structure_string": "Na4 Al4 Si6 H8 O24\n1.0\n6.062210 0.450110 2.642124\n2.414368 9.557204 1.079089\n-0.706686 0.205700 9.850363\nNa Al Si H O\n4 4 6 8 24\ndirect\n0.128560 0.057540 0.438913 Na\n0.432227 0.439384 0.941215 Na\n0.818268 0.557232 0.060901 Na\n0.624227 0.939009 0.558307 Na\n0.244726 0.192933 0.074131 Al\n0.567404 0.692716 0.425129 Al\n0.677915 0.081759 0.806289 Al\n0.735435 0.581539 0.693695 Al\n0.001830 0.999559 0.996459 Si\n0.999389 0.426603 0.312743 Si\n0.246777 0.501522 0.504009 Si\n0.563111 0.926925 0.187413 Si\n0.686698 0.311981 0.575077 Si\n0.511047 0.811945 0.924327 Si\n0.137877 0.111582 0.713859 H\n0.114972 0.783786 0.385411 H\n0.104121 0.610913 0.786228 H\n0.278028 0.213033 0.623382 H\n0.507819 0.374986 0.213477 H\n0.151285 0.712963 0.878179 H\n0.749485 0.283405 0.115536 H\n0.972320 0.875957 0.286383 H\n0.028254 0.136043 0.056941 O\n0.120404 0.366248 0.149748 O\n0.031378 0.542069 0.648859 O\n0.368465 0.078788 0.194818 O\n0.193359 0.443140 0.373428 O\n0.250595 0.122467 0.620899 O\n0.123178 0.621725 0.879525 O\n0.331868 0.638262 0.441762 O\n0.444957 0.363431 0.540204 O\n0.628855 0.376577 0.123716 O\n0.446079 0.207287 0.913763 O\n0.234706 0.860510 0.959540 O\n0.558417 0.812167 0.079296 O\n0.517891 0.866400 0.350449 O\n0.740493 0.144399 0.624834 O\n0.610774 0.705917 0.585229 O\n0.682094 0.417512 0.691075 O\n0.809608 0.577197 0.304870 O\n0.616148 0.644258 0.874977 O\n0.888887 0.310417 0.419821 O\n0.819412 0.941023 0.128051 O\n0.619194 0.918577 0.808348 O\n0.928461 0.041000 0.852332 O\n0.002998 0.877311 0.376454 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
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"H",
"O"
],
"chemical_system": "Al-H-Na-O-Si",
"density": 2.186692367150213,
"density_atomic": 0.0796576099256792,
"volume": 577.4715063999301,
"volume_molar": 7.560031948760044,
"formula_full": "Na4 Al4 Si6 H8 O24",
"formula_reduced": "Na2Al2Si3(HO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -321.56576007,
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"energy_uncorrected": -305.07776007,
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"updated_at": "2021-11-28T01:37:43.181000Z",
"spacegroup": 9
}
]
}