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{
"id": "mp-1220956",
"created_at": "2022-09-04T14:45:15.800624Z",
"structure_string": "Na8 Zr3 Ti3 Mn2 Si8 O34 F2\n1.0\n5.595409 0.000000 0.000000\n-0.020564 7.146003 0.000000\n-1.443804 -0.073810 18.184612\nNa Zr Ti Mn Si O F\n8 3 3 2 8 34 2\ndirect\n0.632588 0.610613 0.426826 Na\n0.874650 0.616331 0.067792 Na\n0.368875 0.385204 0.568748 Na\n0.131614 0.389332 0.927050 Na\n0.745285 0.841255 0.249914 Na\n0.245226 0.159535 0.753083 Na\n0.254417 0.609042 0.250502 Na\n0.752730 0.389995 0.751961 Na\n0.621542 0.124191 0.422096 Zr\n0.882473 0.118770 0.072221 Zr\n0.378839 0.878080 0.574326 Zr\n0.241298 0.111039 0.248114 Ti\n0.736818 0.890694 0.750657 Ti\n0.122087 0.874424 0.920318 Ti\n0.745017 0.360241 0.251032 Mn\n0.245554 0.637269 0.752612 Mn\n0.113809 0.387583 0.395687 Si\n0.388082 0.386360 0.103762 Si\n0.887532 0.612865 0.606556 Si\n0.612346 0.617554 0.896409 Si\n0.115837 0.842512 0.395847 Si\n0.380857 0.842099 0.102552 Si\n0.882816 0.157223 0.605757 Si\n0.611108 0.154440 0.897752 Si\n0.351575 0.908437 0.450293 O\n0.147184 0.905457 0.048796 O\n0.647285 0.093016 0.552228 O\n0.853847 0.087441 0.947762 O\n0.136622 0.917407 0.311985 O\n0.355221 0.918369 0.186769 O\n0.860984 0.079577 0.689544 O\n0.633257 0.087862 0.811842 O\n0.359723 0.322103 0.441493 O\n0.141641 0.324498 0.057321 O\n0.641864 0.676248 0.560640 O\n0.865028 0.688519 0.938391 O\n0.879286 0.327148 0.437797 O\n0.627096 0.326088 0.063938 O\n0.125892 0.670814 0.565876 O\n0.369532 0.690521 0.933255 O\n0.551027 0.131746 0.312063 O\n0.942390 0.141028 0.187532 O\n0.442591 0.860502 0.689695 O\n0.047700 0.870144 0.820928 O\n0.086822 0.312021 0.310088 O\n0.409235 0.309598 0.189283 O\n0.914514 0.692381 0.692254 O\n0.587317 0.682252 0.809263 O\n0.133733 0.615657 0.390748 O\n0.376928 0.614530 0.110724 O\n0.875553 0.384610 0.613707 O\n0.617818 0.386157 0.897046 O\n0.860149 0.901623 0.423801 O\n0.640860 0.902323 0.077547 O\n0.140126 0.096283 0.579065 O\n0.351920 0.082884 0.921524 O\n0.630786 0.547534 0.303412 O\n0.129849 0.449393 0.803389 O\n0.895894 0.567307 0.189120 F\n0.397352 0.431871 0.689307 F\n",
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"formula_full": "Na8 Zr3 Ti3 Mn2 Si8 O34 F2",
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"updated_at": "2021-11-28T01:36:58.185000Z",
"spacegroup": 1
},
{
"id": "mp-1197223",
"created_at": "2022-09-04T14:42:20.083955Z",
"structure_string": "Na4 Zn1 P4 H16 C2 N2 O16\n1.0\n5.627543 0.000000 0.000000\n-0.439756 6.196575 0.000000\n-0.562357 -0.529117 12.507214\nNa Zn P H C N O\n4 1 4 16 2 2 16\ndirect\n0.482222 0.907658 0.686319 Na\n0.517778 0.092342 0.313681 Na\n0.887794 0.903530 0.883591 Na\n0.112206 0.096470 0.116409 Na\n0.500000 0.500000 0.500000 Zn\n0.637913 0.395987 0.750598 P\n0.362087 0.604013 0.249402 P\n0.989505 0.698437 0.635378 P\n0.010495 0.301563 0.364622 P\n0.000056 0.110536 0.676433 H\n0.999944 0.889464 0.323567 H\n0.190411 0.285028 0.621879 H\n0.809589 0.714972 0.378121 H\n0.909419 0.252035 0.566414 H\n0.090581 0.747965 0.433586 H\n0.351468 0.646867 0.900995 H\n0.648532 0.353133 0.099005 H\n0.280323 0.688342 0.021148 H\n0.719677 0.311658 0.978852 H\n0.191561 0.335636 0.948290 H\n0.808439 0.664364 0.051710 H\n0.351126 0.164361 0.900883 H\n0.648874 0.835639 0.099117 H\n0.071704 0.460954 0.777996 H\n0.928296 0.539046 0.222004 H\n0.946755 0.445604 0.707790 C\n0.053245 0.554396 0.292210 C\n0.010893 0.260912 0.638810 N\n0.989107 0.739088 0.361190 N\n0.500987 0.321308 0.642538 O\n0.499013 0.678692 0.357462 O\n0.566612 0.608316 0.801559 O\n0.433388 0.391684 0.198441 O\n0.631489 0.204217 0.826021 O\n0.368511 0.795783 0.173979 O\n0.753293 0.733340 0.572601 O\n0.246707 0.266660 0.427399 O\n0.049299 0.877548 0.722713 O\n0.950701 0.122452 0.277287 O\n0.202282 0.680898 0.562757 O\n0.797718 0.319102 0.437243 O\n0.214960 0.641776 0.948859 O\n0.785040 0.358224 0.051141 O\n0.207168 0.177624 0.942573 O\n0.792832 0.822376 0.057427 O\n",
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],
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"volume": 436.14521626051385,
"volume_molar": 5.836728631381012,
"formula_full": "Na4 Zn1 P4 H16 C2 N2 O16",
"formula_reduced": "Na4ZnP4H16C2(NO8)2",
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"energy": -267.63307427,
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"updated_at": "2021-11-28T01:35:47.596000Z",
"spacegroup": 2
},
{
"id": "mp-1200262",
"created_at": "2022-09-04T14:47:00.093790Z",
"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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"chemical_system": "C-H-N-Na-O-P-Zn",
"density": 1.782300817045559,
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"volume": 1275.6024449005035,
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"formula_full": "Na8 Zn2 P6 H64 C6 N2 O44",
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"energy": -735.97685348,
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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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},
{
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"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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{
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{
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}