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{
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{
"id": "mp-778102",
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"structure_string": "Ba4 Y4 F20\n1.0\n7.683821 0.000000 0.000000\n0.000000 7.685004 0.000000\n0.000000 0.179832 8.075554\nBa Y F\n4 4 20\ndirect\n0.752319 0.858557 0.034698 Ba\n0.751497 0.330988 0.764624 Ba\n0.252319 0.141443 0.965302 Ba\n0.251497 0.669012 0.235376 Ba\n0.248478 0.690802 0.758606 Y\n0.247907 0.217939 0.481250 Y\n0.747907 0.782061 0.518750 Y\n0.748478 0.309198 0.241394 Y\n0.253195 0.943992 0.625309 F\n0.750790 0.514328 0.048393 F\n0.749930 0.975466 0.716519 F\n0.417406 0.822612 0.957123 F\n0.447508 0.342816 0.305131 F\n0.039918 0.338774 0.314070 F\n0.086048 0.821877 0.957638 F\n0.439380 0.242367 0.681011 F\n0.061812 0.235886 0.685478 F\n0.742076 0.478093 0.461393 F\n0.586048 0.178123 0.042362 F\n0.242076 0.521907 0.538607 F\n0.561812 0.764114 0.314522 F\n0.939380 0.757633 0.318989 F\n0.917406 0.177388 0.042877 F\n0.249930 0.024534 0.283481 F\n0.539918 0.661226 0.685930 F\n0.947508 0.657184 0.694869 F\n0.753195 0.056008 0.374691 F\n0.250790 0.485672 0.951607 F\n",
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{
"id": "mp-21176",
"created_at": "2022-09-04T14:43:09.817279Z",
"structure_string": "K2 Ce2 Ge2 Se8\n1.0\n7.105037 0.000000 0.000000\n0.000000 6.950728 0.000000\n0.000000 2.809582 8.707686\nK Ce Ge Se\n2 2 2 8\ndirect\n0.275386 0.757078 0.936917 K\n0.775386 0.242922 0.063083 K\n0.788166 0.268231 0.553513 Ce\n0.288166 0.731769 0.446487 Ce\n0.254583 0.282271 0.319254 Ge\n0.754583 0.717729 0.680746 Ge\n0.251270 0.079349 0.154838 Se\n0.751270 0.920651 0.845162 Se\n0.029512 0.510315 0.713715 Se\n0.194902 0.074877 0.576370 Se\n0.694902 0.925123 0.423630 Se\n0.010891 0.531696 0.271865 Se\n0.510891 0.468304 0.728135 Se\n0.529512 0.489685 0.286285 Se\n",
"nsites": 14,
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"elements": [
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"formula_full": "K2 Ce2 Ge2 Se8",
"formula_reduced": "KCeGeSe4",
"formula_anonymous": "ABCD4",
"energy": -70.71391095,
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"spacegroup": 4
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{
"id": "mp-755407",
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"structure_string": "K4 V4 P4 C4 O28\n1.0\n0.190571 0.001247 5.370382\n10.372368 6.277475 -0.100342\n-10.374131 6.280057 0.103256\nK V P C O\n4 4 4 4 28\ndirect\n0.236984 0.305389 0.087828 K\n0.236929 0.805244 0.587643 K\n0.763779 0.837424 0.055049 K\n0.763744 0.337536 0.555081 K\n0.779228 0.064465 0.712461 V\n0.220788 0.962467 0.314365 V\n0.779269 0.564341 0.212319 V\n0.220742 0.462397 0.814423 V\n0.720500 0.360007 0.911185 P\n0.720586 0.860055 0.411176 P\n0.279437 0.660979 0.109820 P\n0.279363 0.160965 0.609822 P\n0.707281 0.436376 0.311708 C\n0.707382 0.936203 0.811556 C\n0.292545 0.561379 0.686083 C\n0.292602 0.061398 0.185997 C\n0.328158 0.112321 0.121014 O\n0.328097 0.612301 0.621112 O\n0.671760 0.871183 0.862440 O\n0.671556 0.371428 0.362649 O\n0.931492 0.466312 0.286398 O\n0.931553 0.966226 0.786283 O\n0.068355 0.536305 0.716320 O\n0.068414 0.036350 0.216247 O\n0.529143 0.487182 0.269029 O\n0.529174 0.987034 0.768940 O\n0.470784 0.518572 0.736722 O\n0.470826 0.018592 0.236632 O\n0.777291 0.216293 0.857035 O\n0.777462 0.716302 0.356820 O\n0.223409 0.607244 0.966133 O\n0.223525 0.107300 0.466138 O\n0.777460 0.409866 0.051909 O\n0.777384 0.909897 0.551897 O\n0.221567 0.801717 0.160203 O\n0.221617 0.301726 0.660255 O\n0.111310 0.599343 0.164466 O\n0.111127 0.099388 0.664491 O\n0.888719 0.415265 0.850230 O\n0.888758 0.915464 0.350309 O\n0.441605 0.377431 0.890329 O\n0.441684 0.877484 0.390254 O\n0.558360 0.640281 0.127407 O\n0.558250 0.140275 0.627522 O\n",
"nsites": 44,
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"elements": [
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"V",
"P",
"C",
"O"
],
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"density_atomic": 0.0628748843077067,
"volume": 699.8024805050311,
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"formula_full": "K4 V4 P4 C4 O28",
"formula_reduced": "KVPCO7",
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{
"id": "mp-1075504",
"created_at": "2022-09-04T14:43:09.612803Z",
"structure_string": "Mg10 Si12\n1.0\n13.672455 0.000000 0.000000\n0.000000 5.262863 0.000000\n0.000000 0.601161 5.476196\nMg Si\n10 12\ndirect\n0.993318 0.981299 0.708623 Mg\n0.493318 0.018701 0.291377 Mg\n0.350929 0.464394 0.456063 Mg\n0.613016 0.822544 0.779413 Mg\n0.850929 0.535606 0.543937 Mg\n0.191950 0.700361 0.009131 Mg\n0.391005 0.845634 0.829000 Mg\n0.691950 0.299639 0.990869 Mg\n0.891005 0.154366 0.171000 Mg\n0.113016 0.177456 0.220587 Mg\n0.001677 0.695534 0.225317 Si\n0.016812 0.468919 0.857965 Si\n0.501677 0.304466 0.774683 Si\n0.516812 0.531081 0.142035 Si\n0.141255 0.602963 0.525606 Si\n0.787558 0.043409 0.623513 Si\n0.641255 0.397037 0.474394 Si\n0.193798 0.157619 0.696817 Si\n0.287558 0.956591 0.376487 Si\n0.820409 0.711510 0.995506 Si\n0.693798 0.842381 0.303183 Si\n0.320409 0.288490 0.004494 Si\n",
"nsites": 22,
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"elements": [
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"density": 2.444479748447863,
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"volume": 394.04656970820713,
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"formula_full": "Mg10 Si12",
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{
"id": "mp-1181983",
"created_at": "2022-09-04T14:43:10.067815Z",
"structure_string": "Cu4 I2 O16\n1.0\n10.401625 0.000000 -5.330880\n0.000000 5.450284 0.000000\n-0.669822 0.000000 6.270038\nCu I O\n4 2 16\ndirect\n0.608000 0.054124 0.594241 Cu\n0.392000 0.554124 0.405759 Cu\n0.909576 0.953726 0.127760 Cu\n0.090424 0.453726 0.872240 Cu\n0.759588 0.535293 0.726004 I\n0.240412 0.035293 0.273996 I\n0.439543 0.893638 0.428932 O\n0.560457 0.393638 0.571068 O\n0.055659 0.127400 0.132390 O\n0.944341 0.627400 0.867610 O\n0.322736 0.298059 0.504106 O\n0.677264 0.798059 0.495894 O\n0.213770 0.668173 0.149831 O\n0.786230 0.168173 0.850169 O\n0.305218 0.733252 0.734030 O\n0.694782 0.233252 0.265970 O\n0.239986 0.195680 0.013067 O\n0.760014 0.695680 0.986933 O\n0.588905 0.286636 0.061984 O\n0.411095 0.786636 0.938016 O\n0.007374 0.333019 0.561160 O\n0.992626 0.833019 0.438840 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 335.998254018225,
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"formula_full": "Cu4 I2 O16",
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{
"id": "mp-42091",
"created_at": "2022-09-04T14:43:10.351650Z",
"structure_string": "K6 Sn4 S6 Cl2 O24\n1.0\n7.676595 0.000000 0.000000\n0.000000 10.287507 0.000000\n0.000000 5.078479 9.080785\nK Sn S Cl O\n6 4 6 2 24\ndirect\n0.975669 0.321320 0.331579 K\n0.491083 0.328393 0.338143 K\n0.719487 0.007846 0.749439 K\n0.219487 0.992154 0.250561 K\n0.475669 0.678680 0.668421 K\n0.991083 0.671607 0.661857 K\n0.185675 0.729538 0.013333 Sn\n0.184972 0.233413 0.744769 Sn\n0.684972 0.766587 0.255231 Sn\n0.685675 0.270462 0.986667 Sn\n0.244464 0.593262 0.373099 S\n0.245597 0.389564 0.022414 S\n0.230311 0.043025 0.596308 S\n0.730311 0.956975 0.403692 S\n0.745597 0.610436 0.977586 S\n0.744464 0.406738 0.626901 S\n0.002569 0.003229 0.979251 Cl\n0.502569 0.996771 0.020749 Cl\n0.103293 0.645567 0.255078 O\n0.416773 0.629606 0.292900 O\n0.228599 0.428562 0.465573 O\n0.726793 0.329868 0.540153 O\n0.740253 0.505829 0.136934 O\n0.237746 0.474915 0.107876 O\n0.070430 0.108382 0.635237 O\n0.382904 0.095714 0.648264 O\n0.418396 0.306089 0.064469 O\n0.234268 0.106277 0.434853 O\n0.102557 0.280827 0.073198 O\n0.718463 0.120888 0.327118 O\n0.218463 0.879112 0.672882 O\n0.602557 0.719173 0.926802 O\n0.734268 0.893723 0.565147 O\n0.918396 0.693911 0.935531 O\n0.882904 0.904286 0.351736 O\n0.570430 0.891618 0.364763 O\n0.737746 0.525085 0.892124 O\n0.240253 0.494171 0.863066 O\n0.226793 0.670132 0.459847 O\n0.728599 0.571438 0.534427 O\n0.916773 0.370394 0.707100 O\n0.603293 0.354433 0.744922 O\n",
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"formula_full": "K6 Sn4 S6 Cl2 O24",
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{
"id": "mp-1205426",
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"structure_string": "K2 Na6 Al8 Ge8 O32\n1.0\n0.000000 -8.692442 0.000000\n-8.927242 0.000000 4.953298\n0.004834 0.000000 -10.363719\nK Na Al Ge O\n2 6 8 8 32\ndirect\n0.073885 0.011871 0.007508 K\n0.573885 0.988129 0.992492 K\n0.071246 0.436095 0.453329 Na\n0.571246 0.563905 0.546671 Na\n0.071004 0.561995 0.999581 Na\n0.571004 0.438005 0.000419 Na\n0.570743 0.007716 0.437891 Na\n0.070743 0.992284 0.562109 Na\n0.762876 0.347363 0.664176 Al\n0.262876 0.652637 0.335824 Al\n0.261511 0.244124 0.902094 Al\n0.761511 0.755876 0.097906 Al\n0.258605 0.091604 0.342377 Al\n0.758605 0.908396 0.657623 Al\n0.253069 0.680061 0.763412 Al\n0.753069 0.319939 0.236588 Al\n0.377476 0.347670 0.665372 Ge\n0.877476 0.652330 0.334628 Ge\n0.880028 0.242368 0.900356 Ge\n0.380028 0.757632 0.099644 Ge\n0.884545 0.090778 0.340953 Ge\n0.384545 0.909222 0.659047 Ge\n0.888444 0.679482 0.761279 Ge\n0.388444 0.320518 0.238721 Ge\n0.266672 0.484080 0.649775 O\n0.766672 0.515920 0.350225 O\n0.070594 0.733877 0.729879 O\n0.570594 0.266123 0.270121 O\n0.260759 0.738030 0.953935 O\n0.760759 0.261970 0.046065 O\n0.889584 0.050966 0.769907 O\n0.389584 0.949034 0.230093 O\n0.396890 0.775851 0.720885 O\n0.896890 0.224149 0.279115 O\n0.870653 0.484767 0.646042 O\n0.370653 0.515233 0.353958 O\n0.347317 0.358782 0.838719 O\n0.847317 0.641218 0.161281 O\n0.880036 0.734431 0.950964 O\n0.380036 0.265569 0.049036 O\n0.253848 0.051490 0.771091 O\n0.753848 0.948510 0.228909 O\n0.071343 0.018956 0.334492 O\n0.571343 0.981044 0.665508 O\n0.069964 0.304415 0.960091 O\n0.569964 0.695585 0.039909 O\n0.244502 0.224903 0.280253 O\n0.744502 0.775097 0.719747 O\n0.813969 0.166668 0.522524 O\n0.313969 0.833332 0.477476 O\n0.569844 0.390028 0.649842 O\n0.069844 0.609972 0.350158 O\n0.329834 0.166814 0.524184 O\n0.829834 0.833186 0.475816 O\n0.795655 0.356777 0.836740 O\n0.295655 0.643223 0.163260 O\n",
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{
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"structure_string": "Ge2 Pb6 O10\n1.0\n10.634459 0.000000 0.000000\n0.000000 5.396416 0.000000\n0.000000 0.321488 5.608777\nGe Pb O\n2 6 10\ndirect\n0.243348 0.976147 0.452509 Ge\n0.743348 0.023853 0.547491 Ge\n0.001389 0.975451 0.952140 Pb\n0.501389 0.024549 0.047860 Pb\n0.747393 0.495407 0.012647 Pb\n0.516528 0.516353 0.498817 Pb\n0.016528 0.483647 0.501183 Pb\n0.247393 0.504593 0.987353 Pb\n0.407823 0.928236 0.471645 O\n0.049915 0.379332 0.904374 O\n0.161475 0.827884 0.700133 O\n0.661475 0.172116 0.299867 O\n0.907823 0.071764 0.528355 O\n0.549915 0.620668 0.095626 O\n0.209489 0.300539 0.414807 O\n0.181539 0.837198 0.194106 O\n0.709489 0.699461 0.585193 O\n0.681539 0.162802 0.805894 O\n",
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{
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}