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{
"id": "mp-1076755",
"created_at": "2022-09-04T14:47:13.336047Z",
"structure_string": "K16 Na16 Nb12 W20 O80\n1.0\n0.035512 -0.001267 11.557062\n11.794471 -0.007351 0.035953\n-5.924766 15.512246 -5.798180\nK Na Nb W O\n16 16 12 20 80\ndirect\n0.304952 0.063644 0.106269 K\n0.300822 0.562766 0.109341 K\n0.799468 0.063238 0.107350 K\n0.801745 0.554662 0.108533 K\n0.196139 0.934867 0.390742 K\n0.194631 0.924943 0.878365 K\n0.705038 0.435481 0.395485 K\n0.685082 0.424245 0.883207 K\n0.693638 0.940630 0.391315 K\n0.053072 0.302703 0.110546 K\n0.056624 0.796404 0.112183 K\n0.556539 0.294389 0.107645 K\n0.555171 0.802006 0.111189 K\n0.449302 0.708701 0.396700 K\n0.445115 0.699337 0.879261 K\n0.944755 0.700708 0.879329 K\n0.298611 0.073760 0.601127 Na\n0.310924 0.565163 0.606829 Na\n0.800300 0.070782 0.601108 Na\n0.813675 0.567896 0.606810 Na\n0.197596 0.440753 0.400008 Na\n0.198221 0.431477 0.895086 Na\n0.701095 0.933242 0.895634 Na\n0.051955 0.281268 0.601557 Na\n0.063531 0.786916 0.604416 Na\n0.550610 0.276971 0.599011 Na\n0.556652 0.787340 0.604495 Na\n0.454486 0.215684 0.404536 Na\n0.446035 0.217783 0.895436 Na\n0.945602 0.216684 0.407189 Na\n0.948766 0.217336 0.896484 Na\n0.954823 0.705030 0.404178 Na\n0.091038 0.084152 0.743811 Nb\n0.126684 0.571309 0.745052 Nb\n0.576982 0.072340 0.744936 Nb\n0.617878 0.591208 0.253309 Nb\n0.624431 0.574765 0.742999 Nb\n0.359837 0.408825 0.256071 Nb\n0.334091 0.414413 0.744511 Nb\n0.357823 0.931964 0.255743 Nb\n0.373599 0.920886 0.743633 Nb\n0.837542 0.417954 0.742899 Nb\n0.863296 0.910900 0.255823 Nb\n0.859031 0.923224 0.746612 Nb\n0.001485 0.998429 0.994794 W\n0.009281 0.000139 0.504790 W\n0.998787 0.497570 0.994880 W\n0.015328 0.502645 0.508421 W\n0.500077 0.996652 0.992847 W\n0.508310 0.002512 0.507351 W\n0.498410 0.498169 0.994886 W\n0.513392 0.501813 0.507905 W\n0.248426 0.245538 0.992120 W\n0.260213 0.254830 0.504834 W\n0.251435 0.747520 0.996096 W\n0.261361 0.749820 0.504645 W\n0.748033 0.241858 0.990681 W\n0.761341 0.254228 0.508107 W\n0.751691 0.747010 0.994952 W\n0.763266 0.753268 0.508006 W\n0.095312 0.129289 0.255104 W\n0.088814 0.610463 0.255213 W\n0.621637 0.137208 0.251870 W\n0.870902 0.382638 0.253959 W\n0.122726 0.121368 0.488548 O\n0.116580 0.117792 0.980024 O\n0.127507 0.616248 0.488870 O\n0.122334 0.618125 0.986090 O\n0.626319 0.122787 0.498598 O\n0.616585 0.113804 0.977972 O\n0.632217 0.624650 0.497727 O\n0.621766 0.619596 0.989067 O\n0.124458 0.371250 0.994187 O\n0.147051 0.387482 0.522714 O\n0.130181 0.877047 0.004135 O\n0.143510 0.883693 0.520228 O\n0.622977 0.371080 0.998786 O\n0.646795 0.389506 0.524770 O\n0.629432 0.873425 0.998734 O\n0.645418 0.886653 0.525116 O\n0.378367 0.122306 0.493531 O\n0.369879 0.119171 0.980051 O\n0.379622 0.616782 0.496391 O\n0.368684 0.616219 0.987500 O\n0.880628 0.118645 0.495901 O\n0.866696 0.110661 0.975998 O\n0.884320 0.625665 0.496364 O\n0.872127 0.620035 0.988839 O\n0.375438 0.375608 0.999880 O\n0.398777 0.385461 0.524262 O\n0.377278 0.872759 0.000398 O\n0.394438 0.888976 0.525471 O\n0.876207 0.368643 0.996573 O\n0.898521 0.389556 0.526699 O\n0.877774 0.877782 0.002073 O\n0.896289 0.885622 0.524840 O\n0.067452 0.084918 0.131679 O\n0.076760 0.107753 0.641194 O\n0.070953 0.567534 0.131883 O\n0.098450 0.612846 0.646444 O\n0.560502 0.070715 0.123262 O\n0.573298 0.095978 0.643454 O\n0.569528 0.580751 0.136157 O\n0.592464 0.613356 0.643596 O\n0.447116 0.394222 0.364407 O\n0.424078 0.413822 0.856171 O\n0.437121 0.906311 0.360849 O\n0.438665 0.908200 0.852402 O\n0.942993 0.394741 0.374569 O\n0.922317 0.417796 0.855377 O\n0.937478 0.887298 0.362622 O\n0.938596 0.907803 0.852743 O\n0.319848 0.301164 0.139360 O\n0.316899 0.286629 0.639782 O\n0.330124 0.809361 0.145716 O\n0.338010 0.784512 0.641642 O\n0.819706 0.298443 0.127844 O\n0.828572 0.286324 0.641321 O\n0.830992 0.802171 0.141419 O\n0.843683 0.789944 0.647491 O\n0.208505 0.227039 0.369806 O\n0.180839 0.199118 0.852406 O\n0.201139 0.705184 0.372753 O\n0.188007 0.691644 0.855889 O\n0.699429 0.203573 0.379229 O\n0.673795 0.184973 0.851615 O\n0.691551 0.704046 0.369028 O\n0.685341 0.698391 0.854066 O\n0.447367 0.069142 0.263988 O\n0.406118 0.090547 0.746176 O\n0.453823 0.544002 0.255798 O\n0.452426 0.530950 0.736080 O\n0.952180 0.058783 0.269423 O\n0.915976 0.079916 0.745313 O\n0.939504 0.551430 0.265390 O\n0.951416 0.533763 0.732631 O\n0.209718 0.453285 0.265499 O\n0.161119 0.404076 0.745275 O\n0.201010 0.975825 0.254885 O\n0.195851 0.953911 0.734001 O\n0.712207 0.456413 0.253399 O\n0.660064 0.404179 0.730544 O\n0.711599 0.958180 0.253763 O\n0.691805 0.940291 0.743098 O\n",
"nsites": 144,
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"elements": [
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"density": 5.549934844160136,
"density_atomic": 0.06812190706565123,
"volume": 2113.8574388591715,
"volume_molar": 8.840241002349323,
"formula_full": "K16 Na16 Nb12 W20 O80",
"formula_reduced": "K4Na4Nb3(WO4)5",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1119.90162376,
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"updated_at": "2021-11-28T01:38:00.372000Z",
"spacegroup": 1
},
{
"id": "mp-28009",
"created_at": "2022-09-04T14:47:13.359360Z",
"structure_string": "Ca4 Fe9 O17\n1.0\n3.045134 5.279469 0.000000\n-3.045134 5.279469 0.000000\n0.000000 1.739592 11.441147\nCa Fe O\n4 9 17\ndirect\n0.539141 0.541276 0.750716 Ca\n0.458724 0.460858 0.249284 Ca\n0.793717 0.793784 0.240358 Ca\n0.206216 0.206283 0.759642 Ca\n0.503837 0.167718 0.000302 Fe\n0.832282 0.496163 0.999698 Fe\n0.158480 0.841520 0.000000 Fe\n0.869683 0.870589 0.775440 Fe\n0.129411 0.130317 0.224560 Fe\n0.254775 0.248242 0.492133 Fe\n0.751758 0.745225 0.507867 Fe\n0.748442 0.251558 0.500000 Fe\n0.251684 0.748316 0.500000 Fe\n0.174673 0.163941 0.979574 O\n0.836059 0.825327 0.020426 O\n0.160963 0.856222 0.822842 O\n0.143778 0.839037 0.177158 O\n0.853579 0.570672 0.821914 O\n0.429328 0.146421 0.178086 O\n0.570565 0.163305 0.822419 O\n0.836695 0.429435 0.177581 O\n0.489339 0.510661 0.000000 O\n0.404402 0.902579 0.594690 O\n0.097421 0.595598 0.405310 O\n0.904018 0.391113 0.594305 O\n0.608887 0.095982 0.405695 O\n0.100201 0.096555 0.401172 O\n0.903445 0.899799 0.598828 O\n0.595072 0.603575 0.406727 O\n0.396425 0.404928 0.593273 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.220085036944616,
"density_atomic": 0.08155020196804472,
"volume": 367.87155980012705,
"volume_molar": 7.3845810490570765,
"formula_full": "Ca4 Fe9 O17",
"formula_reduced": "Ca4Fe9O17",
"formula_anonymous": "A4B9C17",
"energy": -231.8360377,
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"updated_at": "2021-11-28T01:37:51.807000Z",
"spacegroup": 5
},
{
"id": "mp-1225845",
"created_at": "2022-09-04T14:47:13.364951Z",
"structure_string": "Cu2 Sn2 Pd1\n1.0\n2.207934 -3.824255 0.000000\n2.207934 3.824255 0.000000\n0.000000 0.000000 5.521845\nCu Sn Pd\n2 2 1\ndirect\n0.333333 0.666667 0.702337 Cu\n0.666667 0.333333 0.297663 Cu\n0.333333 0.666667 0.204231 Sn\n0.666667 0.333333 0.795769 Sn\n0.000000 0.000000 0.500000 Pd\n",
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],
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"formula_full": "Cu2 Sn2 Pd1",
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"spacegroup": 164
},
{
"id": "mp-698405",
"created_at": "2022-09-04T14:47:13.391584Z",
"structure_string": "Ag2 H24 C8 S10 N2\n1.0\n9.318233 5.522371 0.000000\n-9.318233 5.522371 0.000000\n0.000000 3.931010 6.055742\nAg H C S N\n2 24 8 10 2\ndirect\n0.824744 0.780831 0.274872 Ag\n0.780831 0.824744 0.774872 Ag\n0.413378 0.096089 0.968861 H\n0.096089 0.413378 0.468861 H\n0.512750 0.034062 0.820355 H\n0.034062 0.512750 0.320355 H\n0.574685 0.237021 0.688240 H\n0.237021 0.574685 0.188240 H\n0.473374 0.999284 0.516783 H\n0.999284 0.473374 0.016783 H\n0.535834 0.202836 0.386542 H\n0.202836 0.535834 0.886542 H\n0.344403 0.036629 0.442701 H\n0.036629 0.344403 0.942701 H\n0.402992 0.286883 0.585568 H\n0.286883 0.402992 0.085568 H\n0.210614 0.120334 0.642498 H\n0.120334 0.210614 0.142498 H\n0.238934 0.146225 0.865375 H\n0.146225 0.238934 0.365375 H\n0.125654 0.846517 0.820526 H\n0.846517 0.125654 0.320526 H\n0.153542 0.871218 0.045312 H\n0.871218 0.153542 0.545312 H\n0.254898 0.810554 0.894048 H\n0.810554 0.254898 0.394048 H\n0.472598 0.109909 0.806308 C\n0.109909 0.472598 0.306308 C\n0.433148 0.075372 0.500218 C\n0.075372 0.433148 0.000218 C\n0.297656 0.160873 0.702417 C\n0.160873 0.297656 0.202417 C\n0.211272 0.883588 0.882955 C\n0.883588 0.211271 0.382955 C\n0.875398 0.008043 0.944495 S\n0.008043 0.875398 0.444495 S\n0.768438 0.527396 0.255380 S\n0.527396 0.768438 0.755380 S\n0.686345 0.014761 0.089417 S\n0.014761 0.686345 0.589417 S\n0.481287 0.780969 0.302361 S\n0.780969 0.481287 0.802361 S\n0.520679 0.674662 0.543520 S\n0.674662 0.520679 0.043520 S\n0.353450 0.057273 0.723446 N\n0.057273 0.353450 0.223446 N\n",
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"formula_full": "Ag2 H24 C8 S10 N2",
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"spacegroup": 9
},
{
"id": "mp-21096",
"created_at": "2022-09-04T14:47:13.434338Z",
"structure_string": "Ca2 Mn2 Si2\n1.0\n3.921729 0.000000 0.000000\n0.000000 3.921729 0.000000\n0.000000 0.000000 7.905645\nCa Mn Si\n2 2 2\ndirect\n0.000000 0.500000 0.319379 Ca\n0.500000 0.000000 0.680621 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.828510 Si\n0.500000 0.000000 0.171490 Si\n",
"nsites": 6,
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],
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"volume": 121.5884908254665,
"volume_molar": 12.203716775782132,
"formula_full": "Ca2 Mn2 Si2",
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"formula_anonymous": "ABC",
"energy": -35.21993954,
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"spacegroup": 129
},
{
"id": "mp-1410367",
"created_at": "2022-09-04T14:47:13.443933Z",
"structure_string": "Na14 Al6 O16\n1.0\n-5.918620 0.000000 0.000000\n2.604674 7.602500 0.000000\n-0.045048 -4.216539 -10.601569\nNa Al O\n14 6 16\ndirect\n0.848569 0.766896 0.332756 Na\n0.723383 0.930662 0.552383 Na\n0.446884 0.930715 0.762023 Na\n0.628441 0.356516 0.555884 Na\n0.371559 0.643484 0.444116 Na\n0.471334 0.437107 0.270530 Na\n0.276617 0.069338 0.447617 Na\n0.151431 0.233104 0.667244 Na\n0.255179 0.546981 0.943648 Na\n0.659285 0.850599 0.051517 Na\n0.744821 0.453019 0.056352 Na\n0.528666 0.562893 0.729470 Na\n0.553116 0.069285 0.237977 Na\n0.340715 0.149401 0.948483 Na\n0.834654 0.253246 0.840697 Al\n0.165346 0.746754 0.159303 Al\n0.958771 0.321293 0.354479 Al\n0.041229 0.678707 0.645521 Al\n0.069266 0.164064 0.135875 Al\n0.930734 0.835936 0.864125 Al\n0.153658 0.772309 0.995122 O\n0.639329 0.699212 0.895874 O\n0.021137 0.829091 0.728126 O\n0.950268 0.544393 0.239907 O\n0.680063 0.215258 0.417544 O\n0.068352 0.931051 0.165700 O\n0.221147 0.335593 0.464314 O\n0.049732 0.455607 0.760093 O\n0.360671 0.300788 0.104126 O\n0.978863 0.170909 0.271874 O\n0.931648 0.068949 0.834300 O\n0.778853 0.664407 0.535686 O\n0.464246 0.759467 0.230724 O\n0.846342 0.227691 0.004878 O\n0.535754 0.240533 0.769276 O\n0.319937 0.784742 0.582456 O\n",
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],
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"formula_full": "Na14 Al6 O16",
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},
{
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