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{
"id": "mp-1221911",
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"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2\n1.0\n10.461503 0.000000 0.000000\n0.000000 7.431617 0.000000\n0.000000 3.812119 10.401903\nNa Ca Zr Nb Si O F\n4 8 2 2 8 34 2\ndirect\n0.421779 0.957499 0.361835 Na\n0.921779 0.042501 0.638165 Na\n0.568638 0.300573 0.125964 Na\n0.068638 0.699427 0.874036 Na\n0.221383 0.299528 0.158547 Ca\n0.721383 0.700472 0.841453 Ca\n0.190487 0.802354 0.149899 Ca\n0.690487 0.197646 0.850101 Ca\n0.426968 0.433273 0.367312 Ca\n0.926968 0.566727 0.632688 Ca\n0.805775 0.955677 0.349365 Ca\n0.305775 0.044323 0.650635 Ca\n0.809173 0.458648 0.349604 Zr\n0.309173 0.541352 0.650396 Zr\n0.557638 0.794529 0.116813 Nb\n0.057638 0.205471 0.883187 Nb\n0.124848 0.372016 0.430577 Si\n0.624848 0.627984 0.569423 Si\n0.878415 0.804388 0.076627 Si\n0.378415 0.195612 0.923373 Si\n0.125030 0.935472 0.434271 Si\n0.625030 0.064528 0.565729 Si\n0.874013 0.382531 0.070534 Si\n0.374013 0.617469 0.929466 Si\n0.002865 0.937683 0.015902 O\n0.502865 0.062317 0.984098 O\n0.007896 0.312185 0.017928 O\n0.507896 0.687815 0.982072 O\n0.980732 0.859863 0.470542 O\n0.480732 0.140137 0.529458 O\n0.976828 0.408278 0.466151 O\n0.476828 0.591722 0.533849 O\n0.900991 0.614291 0.034742 O\n0.400991 0.385709 0.965258 O\n0.739916 0.891884 0.014716 O\n0.239916 0.108116 0.985284 O\n0.168752 0.975819 0.287362 O\n0.668752 0.024181 0.712638 O\n0.142760 0.136054 0.471554 O\n0.642760 0.863946 0.528446 O\n0.400830 0.267938 0.249865 O\n0.900830 0.732062 0.750135 O\n0.880065 0.738380 0.233670 O\n0.380065 0.261620 0.766330 O\n0.734869 0.589172 0.473284 O\n0.234869 0.410828 0.526716 O\n0.747943 0.355811 0.995851 O\n0.247943 0.644189 0.004149 O\n0.641262 0.567473 0.230047 O\n0.141262 0.432527 0.769953 O\n0.163468 0.487236 0.283702 O\n0.663468 0.512764 0.716298 O\n0.863322 0.291565 0.228947 O\n0.363322 0.708435 0.771053 O\n0.731057 0.198950 0.460240 O\n0.231057 0.801050 0.539760 O\n0.410086 0.762982 0.212160 O\n0.910086 0.237018 0.787840 O\n0.626211 0.962125 0.227295 F\n0.126211 0.037875 0.772705 F\n",
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"formula_full": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2",
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"updated_at": "2021-11-28T01:37:45.909000Z",
"spacegroup": 4
},
{
"id": "mp-1210786",
"created_at": "2022-09-04T14:47:43.263446Z",
"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O32 F4\n1.0\n10.370537 0.000000 0.000000\n0.000000 7.440066 0.000000\n0.000000 3.615018 10.405167\nNa Ca Zr Nb Si O F\n4 8 2 2 8 32 4\ndirect\n0.827378 0.687513 0.881605 Na\n0.327378 0.312487 0.118395 Na\n0.672260 0.551903 0.632319 Na\n0.172260 0.448097 0.367681 Na\n0.559125 0.445638 0.349009 Ca\n0.059125 0.554362 0.650991 Ca\n0.943600 0.301247 0.158144 Ca\n0.443600 0.698753 0.841856 Ca\n0.944326 0.795499 0.150167 Ca\n0.444326 0.204501 0.849833 Ca\n0.176639 0.946076 0.368573 Ca\n0.676639 0.053924 0.631427 Ca\n0.544026 0.949433 0.339884 Zr\n0.044026 0.050567 0.660116 Zr\n0.304768 0.826535 0.118910 Nb\n0.804768 0.173465 0.881090 Nb\n0.872376 0.437856 0.439267 Si\n0.372376 0.562144 0.560733 Si\n0.629570 0.797378 0.083864 Si\n0.129570 0.202622 0.916136 Si\n0.872015 0.875103 0.433662 Si\n0.372015 0.124897 0.566338 Si\n0.624415 0.365270 0.073378 Si\n0.124415 0.634730 0.926622 Si\n0.723968 0.927376 0.458420 O\n0.223968 0.072624 0.541580 O\n0.975174 0.907269 0.538491 O\n0.475174 0.092731 0.461509 O\n0.761644 0.308898 0.021019 O\n0.261644 0.691102 0.978981 O\n0.883613 0.638760 0.476792 O\n0.383613 0.361240 0.523208 O\n0.729696 0.351289 0.487325 O\n0.229696 0.648711 0.512675 O\n0.900511 0.483854 0.287602 O\n0.400511 0.516146 0.712398 O\n0.375187 0.965369 0.244331 O\n0.875187 0.034631 0.755669 O\n0.932080 0.976443 0.291564 O\n0.432080 0.023557 0.708436 O\n0.595874 0.229448 0.221811 O\n0.095874 0.770552 0.778189 O\n0.630552 0.786878 0.234730 O\n0.130552 0.213122 0.765270 O\n0.002401 0.615469 0.021300 O\n0.502401 0.384531 0.978700 O\n0.652335 0.576429 0.089024 O\n0.152335 0.423571 0.910976 O\n0.156795 0.770958 0.219084 O\n0.656795 0.229042 0.780916 O\n0.493912 0.680830 0.473578 O\n0.993912 0.319170 0.526422 O\n0.759632 0.905734 0.010827 O\n0.259632 0.094266 0.989173 O\n0.494097 0.877184 0.009042 O\n0.994097 0.122816 0.990958 O\n0.649733 0.744934 0.760277 F\n0.149733 0.255066 0.239723 F\n0.379298 0.545095 0.225365 F\n0.879298 0.454905 0.774635 F\n",
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],
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"density": 3.2959050368639713,
"density_atomic": 0.07473502119539578,
"volume": 802.8364619463898,
"volume_molar": 8.057990301835906,
"formula_full": "Na4 Ca8 Zr2 Nb2 Si8 O32 F4",
"formula_reduced": "Na2Ca4ZrNbSi4(O8F)2",
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"updated_at": "2021-11-28T01:38:16.545000Z",
"spacegroup": 4
},
{
"id": "mp-6903",
"created_at": "2022-09-04T14:46:25.551571Z",
"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2\n1.0\n10.401470 0.000000 0.000000\n0.000000 7.378124 0.000000\n0.000000 3.554812 10.372215\nNa Ca Zr Nb Si O F\n4 8 2 2 8 34 2\ndirect\n0.068099 0.687727 0.878177 Na\n0.568099 0.312273 0.121823 Na\n0.917066 0.552561 0.632412 Na\n0.417066 0.447439 0.367588 Na\n0.683320 0.699656 0.845169 Ca\n0.911347 0.056342 0.632589 Ca\n0.182139 0.799227 0.145037 Ca\n0.682139 0.200773 0.854963 Ca\n0.411347 0.943658 0.367411 Ca\n0.183320 0.300344 0.154831 Ca\n0.297098 0.552236 0.652561 Ca\n0.797098 0.447764 0.347439 Ca\n0.791332 0.946666 0.342186 Zr\n0.291332 0.053334 0.657814 Zr\n0.053144 0.195681 0.866151 Nb\n0.553144 0.804319 0.133849 Nb\n0.374196 0.197382 0.920401 Si\n0.874196 0.802618 0.079599 Si\n0.364733 0.634714 0.927315 Si\n0.864733 0.365286 0.072685 Si\n0.612281 0.563872 0.561432 Si\n0.112281 0.436128 0.438568 Si\n0.613522 0.124857 0.566914 Si\n0.113522 0.875143 0.433086 Si\n0.623529 0.361940 0.522803 O\n0.123529 0.638060 0.477197 O\n0.899552 0.578327 0.085086 O\n0.399552 0.421673 0.914914 O\n0.393095 0.774603 0.214108 O\n0.893095 0.225397 0.785892 O\n0.620186 0.563792 0.221795 O\n0.120186 0.436208 0.778205 O\n0.617014 0.955657 0.243972 O\n0.117014 0.044343 0.756028 O\n0.171021 0.976408 0.289901 O\n0.671021 0.023592 0.710099 O\n0.874562 0.791053 0.232434 O\n0.639692 0.517691 0.713539 O\n0.718280 0.090452 0.463783 O\n0.139692 0.482309 0.286461 O\n0.734570 0.682130 0.474102 O\n0.234570 0.317870 0.525898 O\n0.965786 0.927918 0.458658 O\n0.465786 0.072082 0.541342 O\n0.970194 0.349704 0.487826 O\n0.470194 0.650296 0.512174 O\n0.835428 0.228903 0.221832 O\n0.335428 0.771097 0.778168 O\n0.236396 0.121027 0.991042 O\n0.736396 0.878973 0.008958 O\n0.240744 0.613104 0.019486 O\n0.740744 0.386896 0.980514 O\n0.500857 0.083146 0.993738 O\n0.000857 0.916854 0.006262 O\n0.498026 0.702339 0.979992 O\n0.998026 0.297661 0.020008 O\n0.374562 0.208947 0.767566 O\n0.218280 0.909548 0.536217 O\n0.888502 0.746787 0.758786 F\n0.388502 0.253213 0.241214 F\n",
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"formula_full": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2",
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},
{
"id": "mp-1210421",
"created_at": "2022-09-04T14:45:12.209635Z",
"structure_string": "Na4 Ca4 Zr4 Fe4 Si8 O32 F4\n1.0\n10.052662 0.000000 0.000000\n0.000000 7.281622 0.000000\n0.000000 3.389316 10.410943\nNa Ca Zr Fe Si O F\n4 4 4 4 8 32 4\ndirect\n0.882750 0.662088 0.428278 Na\n0.117250 0.337912 0.571722 Na\n0.382750 0.337912 0.071722 Na\n0.617250 0.662088 0.928278 Na\n0.607044 0.474628 0.304161 Ca\n0.392956 0.525372 0.695839 Ca\n0.107044 0.525372 0.195839 Ca\n0.892956 0.474628 0.804161 Ca\n0.599662 0.978885 0.287167 Zr\n0.400338 0.021115 0.712833 Zr\n0.099662 0.021115 0.212833 Zr\n0.900338 0.978885 0.787167 Zr\n0.372528 0.866285 0.057823 Fe\n0.627472 0.133715 0.942177 Fe\n0.872528 0.133715 0.442177 Fe\n0.127472 0.866285 0.557823 Fe\n0.827996 0.329599 0.117507 Si\n0.172004 0.670401 0.882493 Si\n0.327996 0.670401 0.382493 Si\n0.672004 0.329599 0.617507 Si\n0.830626 0.780553 0.120136 Si\n0.169374 0.219447 0.879864 Si\n0.330626 0.219447 0.379864 Si\n0.669374 0.780553 0.620136 Si\n0.720132 0.907454 0.478662 O\n0.279868 0.092546 0.521338 O\n0.220132 0.092546 0.021338 O\n0.779868 0.907454 0.978662 O\n0.246357 0.794156 0.253171 O\n0.753643 0.205844 0.746829 O\n0.746357 0.205844 0.246829 O\n0.253643 0.794156 0.753171 O\n0.485813 0.730378 0.375483 O\n0.514187 0.269622 0.624517 O\n0.985813 0.269622 0.124517 O\n0.014187 0.730378 0.875483 O\n0.734400 0.783375 0.240979 O\n0.265600 0.216625 0.759021 O\n0.234400 0.216625 0.259021 O\n0.765600 0.783375 0.740979 O\n0.984024 0.821903 0.153424 O\n0.015976 0.178097 0.846576 O\n0.484024 0.178097 0.346576 O\n0.515976 0.821903 0.653424 O\n0.828741 0.549370 0.130341 O\n0.171259 0.450630 0.869659 O\n0.328741 0.450630 0.369659 O\n0.671259 0.549370 0.630341 O\n0.242681 0.663538 0.016665 O\n0.757319 0.336462 0.983335 O\n0.742681 0.336462 0.483335 O\n0.257319 0.663538 0.516665 O\n0.487289 0.958682 0.882710 O\n0.512711 0.041318 0.117290 O\n0.987289 0.041318 0.617290 O\n0.012711 0.958682 0.382710 O\n0.503637 0.589528 0.116709 F\n0.496363 0.410472 0.883291 F\n0.003637 0.410472 0.383291 F\n0.996363 0.589528 0.616709 F\n",
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"formula_full": "Na4 Ca4 Zr4 Fe4 Si8 O32 F4",
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},
{
"id": "mp-1210816",
"created_at": "2022-09-04T14:45:30.805957Z",
"structure_string": "Na4 Ca8 Y2 Zr2 Si8 O30 F6\n1.0\n7.457434 0.000000 0.000000\n0.054199 10.383747 0.000000\n3.659896 0.003474 10.566571\nNa Ca Y Zr Si O F\n4 8 2 2 8 30 6\ndirect\n0.657820 0.625468 0.425040 Na\n0.342180 0.374532 0.574960 Na\n0.665033 0.881096 0.924681 Na\n0.334967 0.118904 0.075319 Na\n0.840320 0.366562 0.575025 Ca\n0.159680 0.633438 0.424975 Ca\n0.474424 0.903112 0.303235 Ca\n0.525576 0.096888 0.696765 Ca\n0.845772 0.124083 0.068642 Ca\n0.154228 0.875917 0.931358 Ca\n0.524368 0.394755 0.200981 Ca\n0.475632 0.605245 0.799019 Ca\n0.970889 0.601287 0.809497 Y\n0.029111 0.398713 0.190503 Y\n0.980740 0.906816 0.289112 Zr\n0.019260 0.093184 0.710888 Zr\n0.343469 0.679782 0.121054 Si\n0.656531 0.320218 0.878946 Si\n0.777059 0.679847 0.129593 Si\n0.222941 0.320153 0.870407 Si\n0.785318 0.829071 0.620764 Si\n0.214682 0.170929 0.379236 Si\n0.342557 0.827008 0.618555 Si\n0.657443 0.172992 0.381445 Si\n0.208162 0.766673 0.240838 O\n0.791838 0.233327 0.759162 O\n0.054970 0.982748 0.120395 O\n0.945030 0.017252 0.879605 O\n0.641702 0.272600 0.019074 O\n0.358298 0.727400 0.980926 O\n0.557871 0.837047 0.630770 O\n0.442129 0.162953 0.369230 O\n0.266947 0.977137 0.641593 O\n0.733053 0.022863 0.358407 O\n0.828541 0.977160 0.654502 O\n0.171459 0.022840 0.345498 O\n0.785690 0.728365 0.733256 O\n0.214310 0.271635 0.266744 O\n0.287367 0.527688 0.151252 O\n0.712633 0.472312 0.848748 O\n0.792801 0.772743 0.244412 O\n0.207199 0.227257 0.755588 O\n0.904587 0.721943 0.986386 O\n0.095413 0.278057 0.013614 O\n0.773252 0.264784 0.261551 O\n0.226748 0.735216 0.738449 O\n0.909833 0.784258 0.477749 O\n0.090167 0.215742 0.522251 O\n0.551328 0.703692 0.142536 O\n0.448672 0.296308 0.857464 O\n0.360912 0.770917 0.479907 O\n0.639088 0.229083 0.520093 O\n0.805002 0.528642 0.159015 O\n0.194998 0.471358 0.840985 O\n0.938072 0.490007 0.390021 F\n0.061928 0.509993 0.609979 F\n0.415895 0.494206 0.390513 F\n0.584105 0.505794 0.609487 F\n0.577937 0.997828 0.114743 F\n0.422063 0.002172 0.885257 F\n",
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},
{
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"id": "mp-698491",
"created_at": "2022-09-04T14:41:28.527228Z",
"structure_string": "Na2 Ca4 Al8 H16 C8 Cl2 O40\n1.0\n11.328335 0.000000 0.000000\n0.000000 11.328335 0.000000\n0.000000 0.000000 6.618889\nNa Ca Al H C Cl O\n2 4 8 16 8 2 40\ndirect\n0.500000 0.000000 0.067417 Na\n0.000000 0.500000 0.932583 Na\n0.250000 0.750000 0.000000 Ca\n0.250000 0.250000 0.000000 Ca\n0.750000 0.750000 0.000000 Ca\n0.750000 0.250000 0.000000 Ca\n0.654929 0.345071 0.500000 Al\n0.654929 0.654929 0.500000 Al\n0.345071 0.345071 0.500000 Al\n0.345071 0.654929 0.500000 Al\n0.845071 0.154929 0.500000 Al\n0.845071 0.845071 0.500000 Al\n0.154929 0.154929 0.500000 Al\n0.154929 0.845071 0.500000 Al\n0.500000 0.689553 0.261991 H\n0.500000 0.310447 0.261991 H\n0.189553 0.000000 0.261991 H\n0.810447 0.000000 0.261991 H\n0.000000 0.810447 0.738009 H\n0.000000 0.189553 0.738009 H\n0.310447 0.500000 0.738009 H\n0.689553 0.500000 0.738009 H\n0.628624 0.128624 0.421207 H\n0.628624 0.871376 0.421207 H\n0.371376 0.128624 0.421207 H\n0.371376 0.871376 0.421207 H\n0.871376 0.371376 0.578793 H\n0.871376 0.628624 0.578793 H\n0.128624 0.371376 0.578793 H\n0.128624 0.628624 0.578793 H\n0.500000 0.264381 0.843960 C\n0.500000 0.735619 0.843960 C\n0.764381 0.000000 0.843960 C\n0.235619 0.000000 0.843960 C\n0.000000 0.235619 0.156040 C\n0.000000 0.764381 0.156040 C\n0.735619 0.500000 0.156040 C\n0.264381 0.500000 0.156040 C\n0.500000 0.000000 0.522299 Cl\n0.000000 0.500000 0.477701 Cl\n0.500000 0.657769 0.400030 O\n0.500000 0.342231 0.400030 O\n0.157769 0.000000 0.400030 O\n0.842231 0.000000 0.400030 O\n0.000000 0.842231 0.599970 O\n0.000000 0.157769 0.599970 O\n0.342231 0.500000 0.599970 O\n0.657769 0.500000 0.599970 O\n0.688895 0.188895 0.391947 O\n0.688895 0.811105 0.391947 O\n0.311105 0.188895 0.391947 O\n0.311105 0.811105 0.391947 O\n0.811105 0.311105 0.608053 O\n0.811105 0.688895 0.608053 O\n0.188895 0.311105 0.608053 O\n0.188895 0.688895 0.608053 O\n0.710850 0.399815 0.240813 O\n0.710850 0.600185 0.240813 O\n0.289150 0.399815 0.240813 O\n0.289150 0.600185 0.240813 O\n0.899815 0.210850 0.240813 O\n0.899815 0.789150 0.240813 O\n0.100185 0.210850 0.240813 O\n0.100185 0.789150 0.240813 O\n0.789150 0.100185 0.759187 O\n0.789150 0.899815 0.759187 O\n0.210850 0.100185 0.759187 O\n0.210850 0.899815 0.759187 O\n0.600185 0.289150 0.759187 O\n0.600185 0.710850 0.759187 O\n0.399815 0.289150 0.759187 O\n0.399815 0.710850 0.759187 O\n0.500000 0.215981 0.019446 O\n0.500000 0.784019 0.019446 O\n0.715981 0.000000 0.019446 O\n0.284019 0.000000 0.019446 O\n0.000000 0.284019 0.980554 O\n0.000000 0.715981 0.980554 O\n0.784019 0.500000 0.980554 O\n0.215981 0.500000 0.980554 O\n",
"nsites": 80,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Al",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "Al-C-Ca-Cl-H-Na-O",
"density": 2.4343575591235536,
"density_atomic": 0.09418304387528956,
"volume": 849.4097950999574,
"volume_molar": 6.394081686268376,
"formula_full": "Na2 Ca4 Al8 H16 C8 Cl2 O40",
"formula_reduced": "NaCa2Al4H8C4ClO20",
"formula_anonymous": "ABC2D4E4F8G20",
"energy": -554.6119701599999,
"energy_per_atom": -6.932649626999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -525.90397016,
"band_gap": 5.1711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.61e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.575000Z",
"spacegroup": 129
}
]
}