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{
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{
"id": "mp-757823",
"created_at": "2022-09-04T14:40:26.156201Z",
"structure_string": "Li4 Ni4 P12 O36\n1.0\n9.357780 0.000000 0.000000\n-3.261775 8.851118 0.000000\n-2.433962 -4.214195 8.278284\nLi Ni P O\n4 4 12 36\ndirect\n0.233164 0.771361 0.734694 Li\n0.926099 0.695619 0.784264 Li\n0.073901 0.304381 0.215736 Li\n0.766836 0.228639 0.265306 Li\n0.666232 0.064681 0.492134 Ni\n0.620622 0.828032 0.691171 Ni\n0.379378 0.171968 0.308829 Ni\n0.333768 0.935319 0.507866 Ni\n0.196157 0.082540 0.920032 P\n0.521418 0.144689 0.894518 P\n0.007329 0.395540 0.645370 P\n0.952010 0.213712 0.844548 P\n0.583597 0.340275 0.709764 P\n0.325968 0.431486 0.591291 P\n0.674032 0.568514 0.408709 P\n0.416403 0.659725 0.290236 P\n0.047990 0.786288 0.155452 P\n0.992671 0.604460 0.354630 P\n0.478582 0.855311 0.105482 P\n0.803843 0.917460 0.079968 P\n0.056452 0.733134 0.997954 O\n0.369332 0.180650 0.907562 O\n0.104609 0.174037 0.845788 O\n0.008803 0.370637 0.802787 O\n0.617213 0.300093 0.859466 O\n0.370031 0.833390 0.952246 O\n0.110468 0.900833 0.801554 O\n0.035412 0.568702 0.675085 O\n0.164181 0.370633 0.627050 O\n0.433639 0.383605 0.713050 O\n0.790638 0.064133 0.698001 O\n0.774553 0.862637 0.904802 O\n0.732615 0.479357 0.730109 O\n0.508913 0.169423 0.551083 O\n0.408251 0.619489 0.647414 O\n0.457205 0.980058 0.740349 O\n0.283332 0.310886 0.421628 O\n0.148155 0.752672 0.497566 O\n0.851845 0.247328 0.502434 O\n0.716668 0.689114 0.578372 O\n0.542795 0.019942 0.259651 O\n0.591749 0.380511 0.352586 O\n0.491087 0.830577 0.448917 O\n0.267385 0.520643 0.269891 O\n0.225447 0.137363 0.095198 O\n0.209362 0.935867 0.301999 O\n0.566361 0.616395 0.286950 O\n0.835819 0.629367 0.372950 O\n0.964588 0.431298 0.324915 O\n0.889532 0.099167 0.198446 O\n0.629969 0.166610 0.047754 O\n0.382787 0.699907 0.140534 O\n0.991197 0.629363 0.197213 O\n0.895391 0.825963 0.154212 O\n0.630668 0.819350 0.092438 O\n0.943548 0.266866 0.002046 O\n",
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"formula_full": "Li4 Ni4 P12 O36",
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"spacegroup": 2
},
{
"id": "mp-1198176",
"created_at": "2022-09-04T14:40:26.158757Z",
"structure_string": "Nb4 Al8 Se8 Cl32\n1.0\n10.243751 0.000000 0.000000\n0.000000 9.281306 0.000000\n0.000000 8.380851 16.768732\nNb Al Se Cl\n4 8 8 32\ndirect\n0.106536 0.415479 0.558140 Nb\n0.393464 0.415479 0.058140 Nb\n0.893464 0.584521 0.441860 Nb\n0.606536 0.584521 0.941860 Nb\n0.350359 0.107993 0.582368 Al\n0.149641 0.107993 0.082368 Al\n0.649641 0.892007 0.417632 Al\n0.850359 0.892007 0.917632 Al\n0.230242 0.430240 0.738240 Al\n0.269758 0.430240 0.238240 Al\n0.769758 0.569760 0.261760 Al\n0.730242 0.569760 0.761760 Al\n0.010524 0.700416 0.531011 Se\n0.489476 0.700416 0.031011 Se\n0.989476 0.299584 0.468989 Se\n0.510524 0.299584 0.968989 Se\n0.864385 0.307201 0.570823 Se\n0.635615 0.307201 0.070823 Se\n0.135615 0.692799 0.429177 Se\n0.364385 0.692799 0.929177 Se\n0.523738 0.101003 0.644417 Cl\n0.976262 0.101003 0.144417 Cl\n0.476262 0.898997 0.355583 Cl\n0.023738 0.898997 0.855583 Cl\n0.328036 0.936117 0.538866 Cl\n0.171964 0.936117 0.038866 Cl\n0.671964 0.063883 0.461134 Cl\n0.828036 0.063883 0.961134 Cl\n0.172607 0.109225 0.650390 Cl\n0.327393 0.109225 0.150390 Cl\n0.827393 0.890775 0.349610 Cl\n0.672607 0.890775 0.849610 Cl\n0.311972 0.359830 0.487678 Cl\n0.188028 0.359830 0.987678 Cl\n0.688028 0.640170 0.512322 Cl\n0.811972 0.640170 0.012322 Cl\n0.330127 0.232693 0.827281 Cl\n0.169873 0.232693 0.327281 Cl\n0.669873 0.767307 0.172719 Cl\n0.830127 0.767307 0.672719 Cl\n0.039873 0.358072 0.704950 Cl\n0.460127 0.358072 0.204950 Cl\n0.960127 0.641928 0.295050 Cl\n0.539873 0.641928 0.795050 Cl\n0.196461 0.628098 0.762591 Cl\n0.303539 0.628098 0.262591 Cl\n0.803539 0.371902 0.237409 Cl\n0.696461 0.371902 0.737409 Cl\n0.314622 0.498653 0.618207 Cl\n0.185378 0.498653 0.118207 Cl\n0.685378 0.501347 0.381793 Cl\n0.814622 0.501347 0.881793 Cl\n",
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],
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"density": 2.4514517900821886,
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"volume_molar": 18.463578928309236,
"formula_full": "Nb4 Al8 Se8 Cl32",
"formula_reduced": "NbAl2(SeCl4)2",
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"spacegroup": 14
},
{
"id": "mp-1188205",
"created_at": "2022-09-04T14:40:26.193193Z",
"structure_string": "Rb8 O12\n1.0\n-4.484900 -4.484900 5.191708\n-4.484900 4.484900 -5.191708\n4.484900 -4.484900 -5.191708\nRb O\n8 12\ndirect\n0.148504 0.653647 0.897838 Rb\n0.744191 0.096353 0.744858 Rb\n0.851496 0.749334 0.505142 Rb\n0.255809 0.000666 0.352162 Rb\n0.755809 0.102162 0.250666 Rb\n0.648504 0.647838 0.903647 Rb\n0.244191 0.494858 0.346353 Rb\n0.351496 0.255142 0.999334 Rb\n0.500000 0.820353 0.320353 O\n0.000000 0.929647 0.929647 O\n0.500000 0.679647 0.179647 O\n0.000000 0.070353 0.070353 O\n0.902184 0.565129 0.212454 O\n0.147325 0.184871 0.587055 O\n0.097816 0.310271 0.662945 O\n0.852675 0.439729 0.037546 O\n0.352675 0.787546 0.689729 O\n0.402184 0.962454 0.815129 O\n0.647325 0.337055 0.434871 O\n0.597816 0.412945 0.560271 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Rb8 O12",
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},
{
"id": "mp-780880",
"created_at": "2022-09-04T14:40:26.159454Z",
"structure_string": "Rb8 Co4 O12\n1.0\n2.972585 -6.027939 0.000000\n2.972585 6.027939 0.000000\n0.000000 0.000000 13.345396\nRb Co O\n8 4 12\ndirect\n0.940982 0.059018 0.140449 Rb\n0.863454 0.136546 0.576306 Rb\n0.636546 0.363454 0.076306 Rb\n0.440982 0.559018 0.359551 Rb\n0.059018 0.940982 0.859551 Rb\n0.559018 0.440982 0.640449 Rb\n0.363454 0.636546 0.923694 Rb\n0.136546 0.863454 0.423694 Rb\n0.756562 0.243438 0.329310 Co\n0.256562 0.743438 0.170690 Co\n0.743438 0.256562 0.829310 Co\n0.243438 0.756562 0.670690 Co\n0.471078 0.028922 0.250000 O\n0.028922 0.471078 0.750000 O\n0.899333 0.100667 0.359881 O\n0.668384 0.331616 0.435921 O\n0.331616 0.668384 0.564079 O\n0.168384 0.831616 0.064079 O\n0.831616 0.168384 0.935921 O\n0.399333 0.600667 0.140119 O\n0.600667 0.399333 0.859881 O\n0.100667 0.899333 0.640119 O\n0.971078 0.528922 0.250000 O\n0.528922 0.971078 0.750000 O\n",
"nsites": 24,
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],
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"volume": 478.2605859866407,
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"formula_full": "Rb8 Co4 O12",
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"updated_at": "2021-11-28T01:34:55.357000Z",
"spacegroup": 64
},
{
"id": "mp-555488",
"created_at": "2022-09-04T14:40:26.167917Z",
"structure_string": "Na15 Al3 P6 O24 F6\n1.0\n5.292841 -9.167469 0.000000\n5.292841 9.167469 0.000000\n0.000000 0.000000 6.674568\nNa Al P O F\n15 3 6 24 6\ndirect\n0.666667 0.333333 0.916565 Na\n0.333333 0.666667 0.527395 Na\n0.169077 0.853409 0.266081 Na\n0.146591 0.315669 0.266081 Na\n0.830923 0.146591 0.733919 Na\n0.853409 0.684331 0.733919 Na\n0.684331 0.830923 0.266081 Na\n0.000000 0.500000 0.000000 Na\n0.666667 0.333333 0.472605 Na\n0.315669 0.169077 0.733919 Na\n0.000000 0.000000 0.000000 Na\n0.333333 0.666667 0.083435 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.813718 0.184405 0.250665 P\n0.370687 0.186282 0.250665 P\n0.629313 0.813718 0.749335 P\n0.186282 0.815595 0.749335 P\n0.815595 0.629313 0.250665 P\n0.184405 0.370687 0.749335 P\n0.569337 0.695915 0.579059 O\n0.429827 0.080304 0.299880 O\n0.126578 0.430663 0.579059 O\n0.695915 0.126578 0.420941 O\n0.570173 0.919696 0.700120 O\n0.901128 0.797935 0.256349 O\n0.431217 0.255973 0.045122 O\n0.080304 0.650476 0.700120 O\n0.568783 0.744027 0.954878 O\n0.896807 0.098872 0.256349 O\n0.103193 0.901128 0.743651 O\n0.650476 0.570173 0.299880 O\n0.202065 0.103193 0.256349 O\n0.873422 0.569337 0.420941 O\n0.919696 0.349524 0.299880 O\n0.304085 0.873422 0.579059 O\n0.744027 0.175244 0.045122 O\n0.430663 0.304085 0.420941 O\n0.255973 0.824756 0.954878 O\n0.098872 0.202065 0.743651 O\n0.824756 0.568783 0.045122 O\n0.797935 0.896807 0.743651 O\n0.349524 0.429827 0.700120 O\n0.175244 0.431217 0.954878 O\n0.862806 0.384533 0.689831 F\n0.615467 0.478273 0.689831 F\n0.384533 0.521727 0.310169 F\n0.478273 0.862806 0.310169 F\n0.521727 0.137194 0.689831 F\n0.137194 0.615467 0.310169 F\n",
"nsites": 54,
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"formula_full": "Na15 Al3 P6 O24 F6",
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{
"id": "mp-554906",
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"structure_string": "Zn8 Bi4 P4 O24\n1.0\n5.340383 0.000000 0.000000\n0.000000 7.922461 0.000000\n0.000000 0.000000 12.144360\nZn Bi P O\n8 4 4 24\ndirect\n0.250000 0.700768 0.908050 Zn\n0.750000 0.200768 0.591950 Zn\n0.750000 0.805107 0.603572 Zn\n0.750000 0.299232 0.091950 Zn\n0.250000 0.799232 0.408050 Zn\n0.250000 0.194893 0.396428 Zn\n0.750000 0.694893 0.103572 Zn\n0.250000 0.305107 0.896428 Zn\n0.750000 0.984460 0.901864 Bi\n0.750000 0.515540 0.401864 Bi\n0.250000 0.484460 0.598136 Bi\n0.250000 0.015540 0.098136 Bi\n0.750000 0.975102 0.301209 P\n0.250000 0.024898 0.698791 P\n0.750000 0.524898 0.801209 P\n0.250000 0.475102 0.198791 P\n0.001686 0.327314 0.493118 O\n0.993229 0.993997 0.373058 O\n0.498314 0.172686 0.993118 O\n0.250000 0.606897 0.291720 O\n0.006771 0.006003 0.626942 O\n0.993229 0.506003 0.873058 O\n0.006771 0.493997 0.126942 O\n0.250000 0.292296 0.244371 O\n0.750000 0.393103 0.708280 O\n0.493229 0.006003 0.626942 O\n0.001686 0.172686 0.993118 O\n0.998314 0.827314 0.006882 O\n0.493229 0.493997 0.126942 O\n0.506771 0.506003 0.873058 O\n0.250000 0.207704 0.744371 O\n0.498314 0.327314 0.493118 O\n0.501686 0.827314 0.006882 O\n0.501686 0.672686 0.506882 O\n0.998314 0.672686 0.506882 O\n0.750000 0.106897 0.208280 O\n0.750000 0.792296 0.255629 O\n0.506771 0.993997 0.373058 O\n0.250000 0.893103 0.791720 O\n0.750000 0.707704 0.755629 O\n",
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"formula_full": "Zn8 Bi4 P4 O24",
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{
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"structure_string": "Se3\n1.0\n2.259733 -3.913972 0.000000\n2.259733 3.913972 0.000000\n0.000000 0.000000 5.049958\nSe\n3\ndirect\n0.219209 0.000000 0.333333 Se\n0.000000 0.219209 0.666667 Se\n0.780791 0.780791 0.000000 Se\n",
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},
{
"id": "mp-1227536",
"created_at": "2022-09-04T14:40:26.177219Z",
"structure_string": "Bi8 I6 Br2\n1.0\n2.197191 -7.732870 0.000000\n2.197191 7.732870 0.000000\n0.000000 0.000000 20.851134\nBi I Br\n8 6 2\ndirect\n0.257915 0.742085 0.868757 Bi\n0.742085 0.257915 0.368757 Bi\n0.064923 0.935077 0.504584 Bi\n0.935077 0.064923 0.004584 Bi\n0.298169 0.701831 0.014232 Bi\n0.701831 0.298169 0.514232 Bi\n0.028428 0.971572 0.650561 Bi\n0.971572 0.028428 0.150561 Bi\n0.388340 0.611660 0.626399 I\n0.611660 0.388340 0.126399 I\n0.112208 0.887792 0.322424 I\n0.887792 0.112208 0.822424 I\n0.379497 0.620503 0.401433 I\n0.620503 0.379497 0.901433 I\n0.352838 0.647162 0.186509 Br\n0.647162 0.352838 0.686509 Br\n",
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],
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