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{
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"structure_string": "Li6 V6 P16 O58\n1.0\n9.721030 0.000000 0.000000\n4.825347 8.457859 0.000000\n0.141631 0.006513 14.361965\nLi V P O\n6 6 16 58\ndirect\n0.231461 0.676332 0.053819 Li\n0.678529 0.092143 0.055847 Li\n0.672056 0.229179 0.561978 Li\n0.914274 0.320170 0.443773 Li\n0.019888 0.036333 0.994149 Li\n0.049616 0.924648 0.503437 Li\n0.433753 0.567502 0.252009 V\n0.563360 0.438637 0.752967 V\n0.433934 0.002234 0.748841 V\n0.559726 0.997453 0.253150 V\n0.003256 0.436595 0.245245 V\n0.999192 0.564912 0.748067 V\n0.083283 0.219745 0.835062 P\n0.215411 0.084547 0.341570 P\n0.081840 0.693883 0.342974 P\n0.338739 0.334121 0.132907 P\n0.335706 0.332638 0.632233 P\n0.220508 0.688586 0.842079 P\n0.308784 0.778773 0.663073 P\n0.688152 0.087474 0.843908 P\n0.302543 0.917344 0.157419 P\n0.681133 0.227589 0.342242 P\n0.777734 0.308775 0.162612 P\n0.669780 0.661553 0.365986 P\n0.665705 0.670161 0.865610 P\n0.910796 0.312827 0.655477 P\n0.783130 0.915088 0.663696 P\n0.913712 0.781147 0.161323 P\n0.979895 0.235246 0.564421 O\n0.081596 0.261035 0.334182 O\n0.208897 0.992998 0.073326 O\n0.259153 0.085293 0.828727 O\n0.076662 0.381463 0.825880 O\n0.188817 0.335078 0.179530 O\n0.077885 0.537986 0.327833 O\n0.007340 0.785137 0.080212 O\n0.082874 0.653759 0.830114 O\n0.336716 0.185247 0.678946 O\n0.379195 0.080266 0.327122 O\n0.186695 0.476655 0.677791 O\n0.338345 0.336209 0.029637 O\n0.340200 0.327756 0.528835 O\n0.330618 0.487664 0.173010 O\n0.532587 0.084610 0.829578 O\n0.486462 0.185870 0.175241 O\n0.257183 0.655100 0.327270 O\n0.206256 0.802612 0.757835 O\n0.213507 0.790586 0.581067 O\n0.210967 0.766803 0.932707 O\n0.379021 0.530555 0.826477 O\n0.486630 0.331406 0.671987 O\n0.343718 0.740585 0.164536 O\n0.522321 0.382195 0.324362 O\n0.653582 0.084673 0.331928 O\n0.198480 0.001274 0.249249 O\n0.197512 0.006849 0.425564 O\n0.801959 0.004504 0.584296 O\n0.350366 0.913162 0.668373 O\n0.463505 0.618115 0.674647 O\n0.653488 0.260574 0.827894 O\n0.521609 0.662849 0.319718 O\n0.617746 0.463879 0.172704 O\n0.793642 0.205082 0.082837 O\n0.756535 0.231210 0.431921 O\n0.798938 0.211142 0.258787 O\n0.737189 0.344390 0.663369 O\n0.521701 0.816126 0.820283 O\n0.459542 0.922502 0.172766 O\n0.662064 0.522740 0.819906 O\n0.665573 0.665660 0.968577 O\n0.666525 0.660621 0.468893 O\n0.816932 0.511814 0.324654 O\n0.620471 0.923473 0.671311 O\n0.667123 0.811051 0.318970 O\n0.914893 0.347332 0.167425 O\n0.004286 0.198330 0.740568 O\n0.001816 0.199793 0.917105 O\n0.912567 0.468844 0.672028 O\n0.814856 0.665696 0.819840 O\n0.914899 0.620342 0.174104 O\n0.739196 0.918263 0.161591 O\n0.767298 0.026261 0.935100 O\n0.806043 0.987379 0.760602 O\n0.916593 0.739695 0.665780 O\n0.013614 0.783279 0.429479 O\n0.988049 0.804396 0.255442 O\n",
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"spacegroup": 1
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{
"id": "mp-1517386",
"created_at": "2022-09-04T14:41:45.941124Z",
"structure_string": "Ba1 Sr1 Cr1 Bi1 O6\n1.0\n0.000000 -4.141822 -4.141822\n4.141822 0.000000 -4.141822\n4.141822 -4.141822 0.000000\nBa Sr Cr Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Cr\n0.000000 -0.000000 -0.000000 Bi\n0.744836 0.255164 0.255164 O\n0.255164 0.744836 0.744836 O\n0.744836 0.255164 0.744836 O\n0.255164 0.744836 0.255164 O\n0.744836 0.744836 0.255164 O\n0.255164 0.255164 0.744836 O\n",
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{
"id": "mp-574367",
"created_at": "2022-09-04T14:41:45.944395Z",
"structure_string": "Cu24 As24 Se24\n1.0\n6.870682 0.000000 0.000000\n0.000000 11.846957 0.000000\n0.000000 0.000000 19.522363\nCu As Se\n24 24 24\ndirect\n0.531730 0.168564 0.695277 Cu\n0.815676 0.167360 0.860776 Cu\n0.031730 0.668564 0.804723 Cu\n0.968270 0.668564 0.304723 Cu\n0.815676 0.832640 0.639224 Cu\n0.468270 0.831436 0.304723 Cu\n0.359984 0.329111 0.529322 Cu\n0.315676 0.332640 0.860776 Cu\n0.140016 0.829111 0.470678 Cu\n0.640016 0.329111 0.029322 Cu\n0.684324 0.667360 0.139224 Cu\n0.315676 0.667360 0.639224 Cu\n0.359984 0.670889 0.970678 Cu\n0.184324 0.167360 0.360776 Cu\n0.468270 0.168564 0.195277 Cu\n0.859984 0.170889 0.529322 Cu\n0.640016 0.670889 0.470678 Cu\n0.184324 0.832640 0.139224 Cu\n0.968270 0.331436 0.195277 Cu\n0.031730 0.331436 0.695277 Cu\n0.531730 0.831436 0.804723 Cu\n0.859984 0.829111 0.970678 Cu\n0.684324 0.332640 0.360776 Cu\n0.140016 0.170889 0.029322 Cu\n0.994286 0.984766 0.184127 As\n0.005714 0.015234 0.815873 As\n0.005714 0.984766 0.684127 As\n0.354114 0.983489 0.853837 As\n0.822883 0.482710 0.983030 As\n0.177117 0.482710 0.483030 As\n0.677117 0.017290 0.483030 As\n0.645886 0.016511 0.146163 As\n0.322883 0.982710 0.516970 As\n0.994286 0.015234 0.315873 As\n0.494286 0.515234 0.184127 As\n0.145886 0.483489 0.146163 As\n0.677117 0.982710 0.016970 As\n0.505714 0.484766 0.815873 As\n0.645886 0.983489 0.353837 As\n0.322883 0.017290 0.983030 As\n0.822883 0.517290 0.516970 As\n0.854114 0.516511 0.853837 As\n0.177117 0.517290 0.016970 As\n0.505714 0.515234 0.684127 As\n0.854114 0.483489 0.646163 As\n0.354114 0.016511 0.646163 As\n0.494286 0.484766 0.315873 As\n0.145886 0.516511 0.353837 As\n0.015262 0.333064 0.318575 Se\n0.313228 0.333150 0.984505 Se\n0.686772 0.333150 0.484505 Se\n0.139623 0.833289 0.347185 Se\n0.515262 0.166936 0.318575 Se\n0.515262 0.833064 0.181425 Se\n0.484738 0.166936 0.818575 Se\n0.813228 0.833150 0.515495 Se\n0.360377 0.333289 0.652815 Se\n0.313228 0.666850 0.515495 Se\n0.860377 0.166711 0.652815 Se\n0.686772 0.666850 0.015495 Se\n0.639623 0.333289 0.152815 Se\n0.015262 0.666936 0.181425 Se\n0.186772 0.166850 0.484505 Se\n0.984738 0.666936 0.681425 Se\n0.984738 0.333064 0.818575 Se\n0.860377 0.833289 0.847185 Se\n0.484738 0.833064 0.681425 Se\n0.139623 0.166711 0.152815 Se\n0.186772 0.833150 0.015495 Se\n0.813228 0.166850 0.984505 Se\n0.639623 0.666711 0.347185 Se\n0.360377 0.666711 0.847185 Se\n",
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{
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"created_at": "2022-09-04T14:41:35.534462Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n0.053196 5.239383 0.020147\n1.891066 -0.158056 7.980205\n5.991359 0.042429 -0.047405\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.655500 0.278566 0.045195 Li\n0.844508 0.221559 0.454867 Li\n0.151301 0.777937 0.545078 Li\n0.348621 0.721950 0.954944 Li\n0.328948 0.078740 0.682906 Mn\n0.171086 0.421249 0.817190 Mn\n0.838119 0.583707 0.178074 Fe\n0.661893 0.916638 0.321948 Fe\n0.170957 0.092801 0.168282 B\n0.329096 0.407077 0.331750 B\n0.672848 0.596226 0.663647 B\n0.827140 0.903816 0.836237 B\n0.911623 0.115984 0.181208 O\n0.588444 0.383932 0.318789 O\n0.677757 0.810285 0.018313 O\n0.822208 0.689789 0.481615 O\n0.206448 0.520949 0.159531 O\n0.293449 0.978823 0.340488 O\n0.180944 0.311874 0.512480 O\n0.319118 0.188065 0.987650 O\n0.711905 0.018131 0.661816 O\n0.788116 0.481881 0.838019 O\n0.413905 0.624136 0.673465 O\n0.086065 0.875885 0.826508 O\n",
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{
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"structure_string": "Ca1 Cd3 O4\n1.0\n3.370930 -4.793492 0.000000\n3.370930 4.793492 0.000000\n0.000000 0.000000 3.411915\nCa Cd O\n1 3 4\ndirect\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.250144 0.749856 0.000000 O\n0.252363 0.252363 0.500000 O\n0.747637 0.747637 0.500000 O\n0.749856 0.250144 0.000000 O\n",
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{
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{
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"nsites": 18,
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{
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"structure_string": "Li1 Mg1 Bi1\n1.0\n0.000000 3.424712 3.424712\n3.424712 0.000000 3.424712\n3.424712 3.424712 0.000000\nLi Mg Bi\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Bi\n",
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{
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"structure_string": "Mg16 Si16 O48\n1.0\n8.921515 0.000000 0.000000\n0.000000 5.337009 0.000000\n0.000000 1.456486 18.716649\nMg Si O\n16 16 48\ndirect\n0.099998 0.249166 0.813815 Mg\n0.900002 0.749166 0.813815 Mg\n0.744262 0.252595 0.813882 Mg\n0.255738 0.752595 0.813882 Mg\n0.601285 0.368594 0.563995 Mg\n0.398715 0.868594 0.563995 Mg\n0.241280 0.367205 0.562653 Mg\n0.758720 0.867205 0.562653 Mg\n0.100144 0.810416 0.311320 Mg\n0.899856 0.310416 0.311320 Mg\n0.740118 0.811000 0.311194 Mg\n0.259882 0.311000 0.311194 Mg\n0.400858 0.739705 0.061195 Mg\n0.599142 0.239705 0.061195 Mg\n0.241661 0.240903 0.062231 Mg\n0.758339 0.740903 0.062231 Mg\n0.911936 0.372470 0.961324 Si\n0.088064 0.872470 0.961324 Si\n0.411941 0.432982 0.914866 Si\n0.588059 0.932982 0.914866 Si\n0.589551 0.661282 0.710668 Si\n0.410449 0.161282 0.710668 Si\n0.911738 0.126384 0.667401 Si\n0.088262 0.626384 0.667401 Si\n0.589547 0.079458 0.416241 Si\n0.410453 0.579458 0.416241 Si\n0.089338 0.102741 0.458062 Si\n0.910662 0.602741 0.458062 Si\n0.089624 0.517225 0.163881 Si\n0.910376 0.017225 0.163881 Si\n0.410628 0.037285 0.207765 Si\n0.589372 0.537285 0.207765 Si\n0.908824 0.402254 0.873828 O\n0.091176 0.902254 0.873828 O\n0.760623 0.442566 0.002614 O\n0.239377 0.942566 0.002614 O\n0.039859 0.576534 0.987985 O\n0.960141 0.076534 0.987985 O\n0.411499 0.416359 0.002161 O\n0.588501 0.916359 0.002161 O\n0.536014 0.228160 0.886362 O\n0.463986 0.728160 0.886362 O\n0.743981 0.916031 0.873510 O\n0.256019 0.416031 0.873510 O\n0.406705 0.181514 0.623038 O\n0.593295 0.681514 0.623038 O\n0.741471 0.578408 0.753188 O\n0.258529 0.078408 0.753188 O\n0.466181 0.437183 0.737316 O\n0.533819 0.937183 0.737316 O\n0.090167 0.600800 0.754688 O\n0.909833 0.100800 0.754688 O\n0.758426 0.167495 0.623491 O\n0.241574 0.667495 0.623491 O\n0.036267 0.346008 0.640104 O\n0.963733 0.846008 0.640104 O\n0.407000 0.559952 0.503385 O\n0.593000 0.059952 0.503385 O\n0.743387 0.112450 0.371703 O\n0.256613 0.612450 0.371703 O\n0.468520 0.303970 0.388402 O\n0.531480 0.803970 0.388402 O\n0.092356 0.122151 0.370756 O\n0.907644 0.622151 0.370756 O\n0.756470 0.567045 0.501864 O\n0.243530 0.067045 0.501864 O\n0.032592 0.379327 0.485785 O\n0.967408 0.879327 0.485785 O\n0.090722 0.499205 0.251069 O\n0.909278 0.999205 0.251069 O\n0.752493 0.043400 0.122931 O\n0.247507 0.543400 0.122931 O\n0.029357 0.244267 0.134283 O\n0.970643 0.744267 0.134283 O\n0.408493 0.053151 0.120673 O\n0.591507 0.553151 0.120673 O\n0.254675 0.009142 0.250299 O\n0.745325 0.509142 0.250299 O\n0.469993 0.311216 0.236070 O\n0.530007 0.811216 0.236070 O\n",
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"elements": [
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],
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"density": 2.9928797602370305,
"density_atomic": 0.08976878473439243,
"volume": 891.1783782826484,
"volume_molar": 6.708502045358294,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
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"total_magnetization": 9.49e-05,
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"updated_at": "2021-11-28T01:35:30.569000Z",
"spacegroup": 7
},
{
"id": "mp-554951",
"created_at": "2022-09-04T14:41:49.110223Z",
"structure_string": "Ga2 H40 C4 S4 N2 O28\n1.0\n10.629892 0.000000 0.000000\n0.000000 6.511581 0.000000\n0.000000 4.494745 11.625785\nGa H C S N O\n2 40 4 4 2 28\ndirect\n0.745322 0.507812 0.500901 Ga\n0.254678 0.507812 0.000901 Ga\n0.197753 0.757847 0.504959 H\n0.067390 0.499351 0.142379 H\n0.271855 0.080102 0.119445 H\n0.802247 0.757847 0.004959 H\n0.412672 0.187288 0.096231 H\n0.222278 0.329033 0.841168 H\n0.283420 0.685571 0.158360 H\n0.932610 0.499351 0.642379 H\n0.683584 0.179263 0.878348 H\n0.693734 0.097750 0.084374 H\n0.850408 0.136430 0.880341 H\n0.787732 0.359347 0.917033 H\n0.447440 0.743869 0.886747 H\n0.252562 0.708144 0.648642 H\n0.587328 0.187288 0.596231 H\n0.728145 0.080102 0.619445 H\n0.404126 0.518199 0.173114 H\n0.316416 0.179263 0.378348 H\n0.639278 0.800485 0.030088 H\n0.777722 0.329033 0.341168 H\n0.149592 0.136430 0.380341 H\n0.562556 0.515584 0.357618 H\n0.747438 0.708144 0.148642 H\n0.850039 0.044194 0.084238 H\n0.105698 0.504068 0.824556 H\n0.061113 0.267520 0.115530 H\n0.894302 0.504068 0.324556 H\n0.231072 0.933880 0.884438 H\n0.595874 0.518199 0.673114 H\n0.552560 0.743869 0.386747 H\n0.768928 0.933880 0.384438 H\n0.149961 0.044194 0.584238 H\n0.360722 0.800485 0.530088 H\n0.306266 0.097750 0.584374 H\n0.212268 0.359347 0.417033 H\n0.906772 0.817109 0.404940 H\n0.437444 0.515584 0.857618 H\n0.938887 0.267520 0.615530 H\n0.093228 0.817109 0.904940 H\n0.716580 0.685571 0.658360 H\n0.736062 0.809559 0.057571 C\n0.263938 0.809559 0.557571 C\n0.772111 0.190735 0.920510 C\n0.227889 0.190735 0.420510 C\n0.064502 0.834027 0.234713 S\n0.571547 0.175710 0.263646 S\n0.428453 0.175710 0.763646 S\n0.935498 0.834027 0.734713 S\n0.235506 0.042037 0.543271 N\n0.764494 0.042037 0.043271 N\n0.181645 0.806039 0.937571 O\n0.000604 0.028243 0.147394 O\n0.176252 0.425251 0.876021 O\n0.797630 0.846900 0.708600 O\n0.323133 0.204618 0.066473 O\n0.823748 0.425251 0.376021 O\n0.988592 0.625196 0.728034 O\n0.555061 0.164790 0.146473 O\n0.676867 0.204618 0.566473 O\n0.478280 0.391541 0.762814 O\n0.044003 0.835810 0.352008 O\n0.202370 0.846900 0.208600 O\n0.818355 0.806039 0.437571 O\n0.495269 0.991015 0.851201 O\n0.710121 0.162510 0.289909 O\n0.289879 0.162510 0.789909 O\n0.415765 0.586196 0.914378 O\n0.999396 0.028243 0.647394 O\n0.521720 0.391541 0.262814 O\n0.096939 0.421818 0.090594 O\n0.955997 0.835810 0.852008 O\n0.664390 0.602859 0.620269 O\n0.504731 0.991015 0.351201 O\n0.335610 0.602859 0.120269 O\n0.903061 0.421818 0.590594 O\n0.444939 0.164790 0.646473 O\n0.584235 0.586196 0.414378 O\n0.011408 0.625196 0.228034 O\n",
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"elements": [
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"H",
"C",
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"N",
"O"
],
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"density": 1.716989824109019,
"density_atomic": 0.0994151107100825,
"volume": 804.7066429699862,
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"formula_full": "Ga2 H40 C4 S4 N2 O28",
"formula_reduced": "GaH20C2S2NO14",
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"updated_at": "2021-11-28T01:35:26.666000Z",
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},
{
"id": "mp-1204399",
"created_at": "2022-09-04T14:41:48.509632Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n5.070518 0.000000 0.000000\n0.000000 8.182561 0.000000\n0.000000 0.000000 10.113106\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.753912 0.133530 0.650218 Li\n0.253912 0.866470 0.349782 Li\n0.253912 0.633530 0.849782 Li\n0.753912 0.366470 0.150218 Li\n0.750942 0.548909 0.674488 Al\n0.250942 0.451091 0.325512 Al\n0.250942 0.048909 0.825512 Al\n0.750942 0.951091 0.174488 Al\n0.752200 0.846804 0.866713 Si\n0.252200 0.153196 0.133287 Si\n0.252200 0.346804 0.633287 Si\n0.752200 0.653196 0.366713 Si\n0.054836 0.697441 0.055260 H\n0.554836 0.302559 0.944740 H\n0.554836 0.197441 0.444740 H\n0.054836 0.802559 0.555260 H\n0.344970 0.666183 0.102211 H\n0.844970 0.333817 0.897789 H\n0.844970 0.166183 0.397789 H\n0.344970 0.833817 0.602211 H\n0.797262 0.660331 0.526872 O\n0.297262 0.339669 0.473128 O\n0.297262 0.160331 0.973128 O\n0.797262 0.839669 0.026872 O\n0.869105 0.677958 0.801535 O\n0.369105 0.322042 0.198465 O\n0.369105 0.177958 0.698465 O\n0.869105 0.822042 0.301535 O\n0.411338 0.504747 0.695870 O\n0.911338 0.495253 0.304130 O\n0.911338 0.004747 0.804130 O\n0.411338 0.995253 0.195870 O\n0.937692 0.363902 0.672717 O\n0.437692 0.636098 0.327283 O\n0.437692 0.863902 0.827283 O\n0.937692 0.136098 0.172717 O\n0.208644 0.622571 0.043761 O\n0.708644 0.377429 0.956239 O\n0.708644 0.122571 0.456239 O\n0.208644 0.877429 0.543761 O\n",
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"formula_full": "Li4 Al4 Si4 H8 O20",
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},
{
"id": "mp-861228",
"created_at": "2022-09-04T14:41:32.960353Z",
"structure_string": "Li6 Cu2 S4\n1.0\n5.484076 -3.319249 0.000000\n5.484076 3.319249 0.000000\n3.475093 0.000000 5.386671\nLi Cu S\n6 2 4\ndirect\n0.973211 0.250000 0.526789 Li\n0.473211 0.026789 0.750000 Li\n0.750000 0.473211 0.026789 Li\n0.250000 0.526789 0.973211 Li\n0.526789 0.973211 0.250000 Li\n0.026789 0.750000 0.473211 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.362009 0.362009 0.362009 S\n0.637991 0.637991 0.637991 S\n0.137991 0.137991 0.137991 S\n0.862009 0.862009 0.862009 S\n",
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],
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"density": 2.5148314194838615,
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"volume": 196.10729287106062,
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"formula_full": "Li6 Cu2 S4",
"formula_reduced": "Li3CuS2",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:35:23.959000Z",
"spacegroup": 167
}
]
}