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{
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{
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"structure_string": "Na7 Ti1 Nb2 Si4 P2 O29 F1\n1.0\n5.545385 0.000000 0.000000\n-0.056632 7.279744 0.000000\n-1.416760 -0.558855 14.645856\nNa Ti Nb Si P O F\n7 1 2 4 2 29 1\ndirect\n0.376161 0.124274 0.442074 Na\n0.873629 0.385262 0.441591 Na\n0.381946 0.652364 0.439905 Na\n0.169122 0.871033 0.196807 Na\n0.690750 0.379938 0.078038 Na\n0.576496 0.887531 0.675337 Na\n0.042123 0.864913 0.837454 Na\n0.901433 0.886847 0.432327 Ti\n0.178000 0.375662 0.229249 Nb\n0.569763 0.395139 0.652409 Nb\n0.691495 0.663415 0.246994 Si\n0.677547 0.088795 0.253726 Si\n0.066643 0.683837 0.626276 Si\n0.058009 0.106113 0.633992 Si\n0.566417 0.624530 0.877285 P\n0.184465 0.149958 0.003081 P\n0.926388 0.575439 0.201633 O\n0.671254 0.875614 0.208575 O\n0.714074 0.675132 0.357872 O\n0.414057 0.171851 0.217211 O\n0.032566 0.092074 0.522889 O\n0.711878 0.086567 0.364416 O\n0.312287 0.208342 0.674316 O\n0.200246 0.393732 0.351038 O\n0.075382 0.895041 0.675547 O\n0.895097 0.197415 0.210570 O\n0.033211 0.690754 0.515769 O\n0.442287 0.555979 0.203407 O\n0.110318 0.966728 0.044338 O\n0.133454 0.886902 0.362595 O\n0.819850 0.193785 0.676811 O\n0.546793 0.378454 0.530241 O\n0.122651 0.318500 0.063783 O\n0.328312 0.597634 0.661485 O\n0.466146 0.149405 0.997873 O\n0.051781 0.154351 0.904055 O\n0.698840 0.609436 0.975843 O\n0.624484 0.447773 0.818537 O\n0.840082 0.582394 0.666742 O\n0.636999 0.796023 0.829858 O\n0.284658 0.628196 0.885559 O\n0.117088 0.618711 0.011319 O\n0.051562 0.383982 0.814589 O\n0.633212 0.155776 0.869673 O\n0.710546 0.897125 0.043506 O\n0.596697 0.887373 0.517102 F\n",
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],
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"formula_full": "Na7 Ti1 Nb2 Si4 P2 O29 F1",
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},
{
"id": "mp-1221508",
"created_at": "2022-09-04T14:46:22.399697Z",
"structure_string": "Na11 Ti1 Nb2 Si4 P2 O25 F1\n1.0\n5.577531 0.000000 0.000000\n-0.084057 7.246890 0.000000\n-1.327053 -0.688198 14.591975\nNa Ti Nb Si P O F\n11 1 2 4 2 25 1\ndirect\n0.492428 0.738090 0.501675 Na\n0.500048 0.260774 0.496244 Na\n0.757342 0.763512 0.921039 Na\n0.242695 0.236466 0.078912 Na\n0.815689 0.518466 0.100683 Na\n0.184389 0.481478 0.899192 Na\n0.290740 0.510614 0.265686 Na\n0.708892 0.489356 0.734717 Na\n0.803534 0.992797 0.132770 Na\n0.196619 0.007224 0.867138 Na\n0.000369 0.000151 0.499880 Na\n0.973834 0.500097 0.507505 Ti\n0.299940 0.991653 0.283607 Nb\n0.700572 0.008386 0.715993 Nb\n0.801328 0.704468 0.315886 Si\n0.200174 0.295429 0.683717 Si\n0.183874 0.719047 0.696240 Si\n0.817577 0.281217 0.303776 Si\n0.312760 0.755341 0.066395 P\n0.687441 0.244560 0.933576 P\n0.587204 0.755879 0.056058 O\n0.412935 0.244047 0.943874 O\n0.841345 0.698292 0.426144 O\n0.164488 0.302040 0.573210 O\n0.170266 0.773465 0.971026 O\n0.829746 0.226515 0.028914 O\n0.257018 0.930748 0.129605 O\n0.743548 0.069291 0.870316 O\n0.539511 0.787940 0.282094 O\n0.461133 0.211655 0.718236 O\n0.949781 0.802598 0.745238 O\n0.050952 0.197413 0.254369 O\n0.234233 0.573618 0.109158 O\n0.765901 0.426441 0.890839 O\n0.796680 0.494016 0.264782 O\n0.204318 0.505946 0.735010 O\n0.684315 0.983484 0.592918 O\n0.315574 0.016108 0.406749 O\n0.433090 0.825131 0.741386 O\n0.567827 0.175087 0.258810 O\n0.015667 0.814254 0.271851 O\n0.984624 0.186187 0.727419 O\n0.161446 0.708775 0.585010 O\n0.842172 0.291786 0.414845 O\n0.738549 0.497536 0.575876 O\n0.277434 0.502626 0.421630 F\n",
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"elements": [
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"formula_full": "Na11 Ti1 Nb2 Si4 P2 O25 F1",
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"updated_at": "2021-11-28T01:37:28.394000Z",
"spacegroup": 1
},
{
"id": "mp-1210688",
"created_at": "2022-09-04T14:40:54.272850Z",
"structure_string": "Na11 Ti1 Nb2 Si4 P2 O24 F2\n1.0\n5.617235 0.000000 0.000000\n-0.082796 7.285563 0.000000\n-1.439393 -0.736597 14.617508\nNa Ti Nb Si P O F\n11 1 2 4 2 24 2\ndirect\n0.246167 0.735468 0.078534 Na\n0.753833 0.264532 0.921466 Na\n0.289693 0.010850 0.264172 Na\n0.710307 0.989150 0.735828 Na\n0.816032 0.019097 0.100585 Na\n0.183968 0.980903 0.899415 Na\n0.000000 0.500000 0.500000 Na\n0.802164 0.493571 0.133291 Na\n0.197836 0.506429 0.866709 Na\n0.497065 0.243841 0.501509 Na\n0.502935 0.756159 0.498491 Na\n0.000000 0.000000 0.500000 Ti\n0.297660 0.491664 0.283176 Nb\n0.702340 0.508336 0.716824 Nb\n0.186155 0.219689 0.696913 Si\n0.813845 0.780311 0.303087 Si\n0.799230 0.204973 0.315209 Si\n0.200770 0.795027 0.684791 Si\n0.311312 0.255761 0.066371 P\n0.688688 0.744239 0.933629 P\n0.012763 0.312867 0.272293 O\n0.987237 0.687133 0.727707 O\n0.841753 0.195709 0.426211 O\n0.158247 0.804291 0.573789 O\n0.255656 0.430065 0.129791 O\n0.744344 0.569935 0.870209 O\n0.203814 0.006459 0.734508 O\n0.796186 0.993541 0.265492 O\n0.317877 0.515500 0.406573 O\n0.682123 0.484500 0.593427 O\n0.538391 0.286644 0.282667 O\n0.461609 0.713356 0.717333 O\n0.564459 0.676290 0.258481 O\n0.435541 0.323710 0.741519 O\n0.583990 0.256967 0.056436 O\n0.416010 0.743033 0.943564 O\n0.234336 0.074626 0.108431 O\n0.765664 0.925374 0.891569 O\n0.167787 0.273232 0.971189 O\n0.832213 0.726768 0.028811 O\n0.046220 0.696163 0.255311 O\n0.953780 0.303837 0.744689 O\n0.160307 0.206893 0.585600 O\n0.839693 0.793107 0.414400 O\n0.276329 0.002432 0.424373 F\n0.723671 0.997568 0.575627 F\n",
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"elements": [
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],
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"density": 3.0057578939340193,
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"volume_molar": 7.831629292240659,
"formula_full": "Na11 Ti1 Nb2 Si4 P2 O24 F2",
"formula_reduced": "Na11TiNb2Si4P2(O12F)2",
"formula_anonymous": "AB2C2D2E4F11G24",
"energy": -329.44493425,
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},
{
"id": "mp-1222063",
"created_at": "2022-09-04T14:39:45.595115Z",
"structure_string": "Na15 Y2 C9 S1 Cl1 O30 F1\n1.0\n4.450906 -7.709195 0.000000\n4.450906 7.709195 0.000000\n0.000000 0.000000 10.829827\nNa Y C S Cl O F\n15 2 9 1 1 30 1\ndirect\n0.333333 0.666667 0.800884 Na\n0.333333 0.666667 0.200418 Na\n0.000000 0.000000 0.499786 Na\n0.905443 0.559679 0.733731 Na\n0.654236 0.094557 0.733731 Na\n0.440321 0.345764 0.733731 Na\n0.912219 0.563106 0.258369 Na\n0.650887 0.087781 0.258369 Na\n0.436894 0.349113 0.258369 Na\n0.127745 0.681896 0.500902 Na\n0.554150 0.872255 0.500902 Na\n0.318104 0.445850 0.500902 Na\n0.975787 0.358682 0.997928 Na\n0.382895 0.024213 0.997928 Na\n0.641318 0.617105 0.997928 Na\n0.000000 0.000000 0.822200 Y\n0.000000 0.000000 0.176875 Y\n0.250399 0.934362 0.299147 C\n0.683962 0.749601 0.299147 C\n0.065638 0.316038 0.299147 C\n0.245947 0.929932 0.701301 C\n0.683986 0.754053 0.701301 C\n0.070068 0.316014 0.701301 C\n0.643512 0.928311 0.000075 C\n0.284798 0.356488 0.000075 C\n0.071689 0.715202 0.000075 C\n0.666667 0.333333 0.455594 S\n0.666667 0.333333 0.050785 Cl\n0.809925 0.971093 0.001261 O\n0.161167 0.190075 0.001261 O\n0.028907 0.838833 0.001261 O\n0.490422 0.302844 0.484960 O\n0.812422 0.509578 0.484960 O\n0.697156 0.187578 0.484960 O\n0.753685 0.705846 0.209649 O\n0.952161 0.246315 0.209649 O\n0.294154 0.047839 0.209649 O\n0.752990 0.715039 0.793888 O\n0.962049 0.247010 0.793888 O\n0.284961 0.037951 0.793888 O\n0.339430 0.438431 0.102789 O\n0.099001 0.660570 0.102789 O\n0.561569 0.900999 0.102789 O\n0.345858 0.433573 0.896577 O\n0.087715 0.654142 0.896577 O\n0.566427 0.912285 0.896577 O\n0.534734 0.643417 0.345043 O\n0.108683 0.465266 0.345043 O\n0.356583 0.891317 0.345043 O\n0.534964 0.646925 0.655734 O\n0.111962 0.465036 0.655734 O\n0.353075 0.888038 0.655734 O\n0.774249 0.910549 0.338581 O\n0.136300 0.225751 0.338581 O\n0.089451 0.863700 0.338581 O\n0.775605 0.913273 0.658021 O\n0.137668 0.224395 0.658021 O\n0.086727 0.862332 0.658021 O\n0.666667 0.333333 0.706290 F\n",
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"formula_full": "Na15 Y2 C9 S1 Cl1 O30 F1",
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},
{
"id": "mp-1200262",
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"structure_string": "Na8 Zn2 P6 H64 C6 N2 O44\n1.0\n11.244583 0.000000 0.000000\n-5.198958 10.129075 0.000000\n-1.555184 -5.382821 11.199592\nNa Zn P H C N O\n8 2 6 64 6 2 44\ndirect\n0.016688 0.416974 0.806544 Na\n0.983312 0.583026 0.193456 Na\n0.827098 0.453053 0.412154 Na\n0.172902 0.546947 0.587846 Na\n0.759736 0.470619 0.687869 Na\n0.240264 0.529381 0.312131 Na\n0.383011 0.814118 0.973709 Na\n0.616989 0.185882 0.026291 Na\n0.923257 0.894312 0.860622 Zn\n0.076743 0.105688 0.139378 Zn\n0.052072 0.789142 0.683230 P\n0.947928 0.210858 0.316770 P\n0.129298 0.240386 0.934410 P\n0.870702 0.759614 0.065590 P\n0.676959 0.848309 0.683659 P\n0.323041 0.151691 0.316341 P\n0.666099 0.923774 0.940875 H\n0.333901 0.076226 0.059125 H\n0.698306 0.999133 0.080756 H\n0.301694 0.000867 0.919244 H\n0.081065 0.708384 0.865684 H\n0.918935 0.291616 0.134316 H\n0.767469 0.248298 0.579826 H\n0.232531 0.751702 0.420174 H\n0.627524 0.634255 0.766776 H\n0.372476 0.365745 0.233224 H\n0.662960 0.568659 0.539299 H\n0.337040 0.431341 0.460701 H\n0.370788 0.518226 0.969286 H\n0.629212 0.481774 0.030714 H\n0.567746 0.186124 0.262175 H\n0.432254 0.813876 0.737825 H\n0.532222 0.157132 0.469759 H\n0.467778 0.842868 0.530241 H\n0.851344 0.503203 0.928435 H\n0.148656 0.496797 0.071565 H\n0.645607 0.576198 0.860317 H\n0.354393 0.423802 0.139683 H\n0.697511 0.173947 0.240956 H\n0.302489 0.826053 0.759044 H\n0.565303 0.400663 0.476595 H\n0.434697 0.599337 0.523405 H\n0.902094 0.313850 0.538246 H\n0.097906 0.686150 0.461754 H\n0.516625 0.638851 0.974004 H\n0.483375 0.361149 0.025996 H\n0.081993 0.690335 0.981808 H\n0.918007 0.309665 0.018192 H\n0.240874 0.381995 0.684702 H\n0.759126 0.618005 0.315298 H\n0.520835 0.136368 0.586833 H\n0.479165 0.863632 0.413167 H\n0.744902 0.328914 0.849545 H\n0.255098 0.671086 0.150455 H\n0.647141 0.705829 0.436943 H\n0.352859 0.294171 0.563057 H\n0.309985 0.018617 0.688900 H\n0.690015 0.981383 0.311100 H\n0.471500 0.852394 0.220588 H\n0.528500 0.147606 0.779412 H\n0.286722 0.522861 0.793937 H\n0.713278 0.477139 0.206063 H\n0.387945 0.929731 0.219900 H\n0.612055 0.070269 0.780100 H\n0.558537 0.604465 0.301976 H\n0.441463 0.395535 0.698024 H\n0.355868 0.162054 0.663784 H\n0.644132 0.837946 0.336216 H\n0.184856 0.105670 0.782944 H\n0.815144 0.894330 0.217056 H\n0.028139 0.923082 0.571505 H\n0.971861 0.076918 0.428495 H\n0.863337 0.785652 0.567286 H\n0.136663 0.214348 0.432714 H\n0.107440 0.186858 0.724463 H\n0.892560 0.813142 0.275537 H\n0.860796 0.098914 0.754683 H\n0.139204 0.901086 0.245317 H\n0.830936 0.001704 0.600655 H\n0.169064 0.998296 0.399345 H\n0.971097 0.873721 0.625827 C\n0.028903 0.126279 0.374173 C\n0.098774 0.126467 0.779184 C\n0.901226 0.873533 0.220816 C\n0.842133 0.996377 0.687491 C\n0.157867 0.003623 0.312509 C\n0.963749 0.982773 0.724947 N\n0.036251 0.017227 0.275053 N\n0.209210 0.907874 0.753463 O\n0.790790 0.092126 0.246537 O\n0.029004 0.657498 0.577092 O\n0.970996 0.342502 0.422908 O\n0.970223 0.742816 0.769343 O\n0.029777 0.257184 0.230657 O\n0.068128 0.120850 0.982920 O\n0.931872 0.879150 0.017080 O\n0.289582 0.347928 0.992038 O\n0.710418 0.652072 0.007962 O\n0.046657 0.317361 0.938024 O\n0.953343 0.682639 0.061976 O\n0.626988 0.706703 0.572371 O\n0.373012 0.293297 0.427629 O\n0.570131 0.896517 0.682046 O\n0.429869 0.103483 0.317954 O\n0.718281 0.835269 0.801410 O\n0.281719 0.164731 0.198590 O\n0.819178 0.421224 0.849731 O\n0.180822 0.578776 0.150269 O\n0.667138 0.478620 0.511419 O\n0.332862 0.521380 0.488581 O\n0.630791 0.963208 0.002453 O\n0.369209 0.036792 0.997547 O\n0.124623 0.679153 0.917275 O\n0.875377 0.320847 0.082725 O\n0.652975 0.231850 0.238997 O\n0.347025 0.768150 0.761003 O\n0.386628 0.840254 0.170708 O\n0.613372 0.159746 0.829292 O\n0.610811 0.543410 0.771759 O\n0.389189 0.456590 0.228241 O\n0.653776 0.693332 0.355567 O\n0.346224 0.306668 0.644433 O\n0.204624 0.444928 0.722013 O\n0.795376 0.555072 0.277987 O\n0.415959 0.606009 0.953546 O\n0.584041 0.393991 0.046454 O\n0.588033 0.192795 0.553498 O\n0.411967 0.807205 0.446502 O\n0.870940 0.320203 0.609604 O\n0.129060 0.679797 0.390396 O\n0.381176 0.089563 0.666052 O\n0.618824 0.910437 0.333948 O\n",
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"elements": [
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],
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"formula_full": "Na8 Zn2 P6 H64 C6 N2 O44",
"formula_reduced": "Na4ZnP3H32C3NO22",
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