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{
"id": "mp-753063",
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"structure_string": "Li6 Cu2 F12\n1.0\n4.162744 -4.254076 0.000000\n4.162744 4.254076 0.000000\n-0.184668 0.000000 5.949076\nLi Cu F\n6 2 12\ndirect\n0.249019 0.068203 0.558243 Li\n0.558243 0.249019 0.068203 Li\n0.931797 0.441757 0.750981 Li\n0.068203 0.558243 0.249019 Li\n0.441757 0.750981 0.931797 Li\n0.750981 0.931797 0.441757 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.925122 0.072628 0.694927 F\n0.305073 0.074878 0.927372 F\n0.546705 0.194833 0.404366 F\n0.927372 0.305073 0.074878 F\n0.194833 0.404366 0.546705 F\n0.595634 0.453295 0.805167 F\n0.404366 0.546705 0.194833 F\n0.805167 0.595634 0.453295 F\n0.072628 0.694927 0.925122 F\n0.453295 0.805167 0.595634 F\n0.694927 0.925122 0.072628 F\n0.074878 0.927372 0.305073 F\n",
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{
"id": "mp-756597",
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},
{
"id": "mp-1176903",
"created_at": "2022-09-04T14:45:00.471335Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n4.916432 8.531941 0.000000\n-4.916432 8.531941 0.000000\n0.000000 0.039311 13.954148\nLi V P O\n12 6 16 58\ndirect\n0.907733 0.775329 0.688553 Li\n0.905515 0.321037 0.190270 Li\n0.666860 0.666560 0.866213 Li\n0.778105 0.315371 0.690506 Li\n0.312088 0.915220 0.689117 Li\n0.684629 0.221895 0.309494 Li\n0.318014 0.773116 0.191106 Li\n0.678963 0.094485 0.809730 Li\n0.226884 0.681986 0.808894 Li\n0.333440 0.333140 0.133787 Li\n0.084780 0.687912 0.310883 Li\n0.224671 0.092267 0.311447 Li\n0.568384 0.431616 0.500000 V\n0.434143 0.565857 0.000000 V\n0.568984 0.996047 0.004297 V\n0.432967 0.001855 0.498970 V\n0.998145 0.567033 0.501030 V\n0.003953 0.431016 0.995703 V\n0.911537 0.770196 0.909467 P\n0.768858 0.914150 0.409843 P\n0.912487 0.320980 0.407146 P\n0.664596 0.666855 0.624494 P\n0.667999 0.663386 0.123193 P\n0.771000 0.320343 0.908496 P\n0.679657 0.229000 0.091504 P\n0.320340 0.910978 0.905620 P\n0.679020 0.087513 0.592854 P\n0.320463 0.767939 0.409391 P\n0.232061 0.679537 0.590609 P\n0.333145 0.335404 0.375506 P\n0.336614 0.332001 0.876807 P\n0.089022 0.679660 0.094380 P\n0.229804 0.088463 0.090533 P\n0.085850 0.231142 0.590157 P\n0.003963 0.755648 0.184980 O\n0.913656 0.745805 0.412459 O\n0.757477 0.002046 0.684613 O\n0.748594 0.919884 0.908559 O\n0.887450 0.626760 0.924015 O\n0.812811 0.673655 0.586671 O\n0.898159 0.480199 0.426240 O\n0.994831 0.238015 0.676952 O\n0.915313 0.339181 0.910533 O\n0.660391 0.814702 0.077498 O\n0.617387 0.905208 0.427754 O\n0.819353 0.517309 0.081467 O\n0.667053 0.665819 0.732811 O\n0.661828 0.664323 0.229459 O\n0.672642 0.512813 0.586560 O\n0.485985 0.889926 0.923170 O\n0.512539 0.813636 0.585864 O\n0.748941 0.333718 0.409817 O\n0.786030 0.213970 0.000000 O\n0.756424 0.246701 0.180937 O\n0.753299 0.243576 0.819063 O\n0.624186 0.486549 0.923684 O\n0.518084 0.662458 0.080688 O\n0.666282 0.251059 0.590183 O\n0.480217 0.619274 0.427681 O\n0.335413 0.916860 0.409196 O\n0.793203 0.993544 0.505244 O\n0.761985 0.005169 0.323048 O\n0.246100 0.996389 0.181102 O\n0.660819 0.084687 0.089467 O\n0.513451 0.375814 0.076316 O\n0.334710 0.746692 0.909456 O\n0.487187 0.327358 0.413440 O\n0.380726 0.519783 0.572319 O\n0.243050 0.758020 0.681659 O\n0.241980 0.756950 0.318341 O\n0.209573 0.790427 0.500000 O\n0.253308 0.665290 0.090544 O\n0.482691 0.180647 0.918533 O\n0.519801 0.101841 0.573760 O\n0.337542 0.481916 0.919312 O\n0.335677 0.338172 0.770541 O\n0.334181 0.332947 0.267189 O\n0.186364 0.487461 0.414136 O\n0.373240 0.112550 0.075985 O\n0.326345 0.187189 0.413329 O\n0.083140 0.664587 0.590804 O\n0.000452 0.784938 0.001361 O\n0.003611 0.753900 0.818898 O\n0.110074 0.514015 0.076830 O\n0.185298 0.339609 0.922502 O\n0.094792 0.382613 0.572246 O\n0.254195 0.086344 0.587541 O\n0.244352 0.996037 0.815020 O\n0.215062 0.999548 0.998639 O\n0.080116 0.251406 0.091441 O\n0.997954 0.242523 0.315387 O\n0.006456 0.206797 0.494756 O\n",
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"elements": [
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"V",
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"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.570944202749997,
"density_atomic": 0.07858807058002762,
"volume": 1170.6611362384165,
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"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
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"energy": -695.6380594000001,
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{
"id": "mp-772788",
"created_at": "2022-09-04T14:45:00.234908Z",
"structure_string": "Ba8 Cu8 O20\n1.0\n4.138546 0.000000 0.000000\n0.000000 11.543447 0.000000\n0.000000 0.000000 13.764751\nBa Cu O\n8 8 20\ndirect\n0.258290 0.054338 0.860517 Ba\n0.259004 0.194100 0.543682 Ba\n0.759004 0.305900 0.043682 Ba\n0.758290 0.445662 0.360517 Ba\n0.241710 0.554338 0.860517 Ba\n0.240996 0.694100 0.543682 Ba\n0.740996 0.805900 0.043682 Ba\n0.741710 0.945662 0.360517 Ba\n0.234393 0.018567 0.156420 Cu\n0.271435 0.234538 0.249718 Cu\n0.771435 0.265462 0.749718 Cu\n0.734393 0.481433 0.656420 Cu\n0.265607 0.518567 0.156420 Cu\n0.228565 0.734538 0.249718 Cu\n0.728565 0.765462 0.749718 Cu\n0.765607 0.981433 0.656420 Cu\n0.230697 0.079827 0.283724 O\n0.725516 0.035876 0.531480 O\n0.906271 0.124054 0.700896 O\n0.273995 0.173142 0.123108 O\n0.743181 0.209498 0.874455 O\n0.243181 0.290502 0.374455 O\n0.773995 0.326858 0.623108 O\n0.406271 0.375946 0.200896 O\n0.225516 0.464124 0.031480 O\n0.730697 0.420173 0.783724 O\n0.269303 0.579827 0.283724 O\n0.774484 0.535876 0.531480 O\n0.593729 0.624054 0.700896 O\n0.226005 0.673142 0.123108 O\n0.756819 0.709498 0.874455 O\n0.256819 0.790502 0.374455 O\n0.726005 0.826858 0.623108 O\n0.093729 0.875946 0.200896 O\n0.274484 0.964124 0.031480 O\n0.769303 0.920173 0.783724 O\n",
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"elements": [
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"spacegroup": 33
},
{
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"structure_string": "Zn2 Ga1 Cu1 Te4\n1.0\n-3.069102 3.069102 6.113880\n3.069102 -3.069102 6.113880\n3.069102 3.069102 -6.113880\nZn Ga Cu Te\n2 1 1 4\ndirect\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Cu\n0.366973 0.366973 0.488829 Te\n0.121856 0.633027 0.000000 Te\n0.878144 0.878144 0.511171 Te\n0.633027 0.121856 0.000000 Te\n",
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"formula_full": "Zn2 Ga1 Cu1 Te4",
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{
"id": "mp-1215865",
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"structure_string": "Yb3 Ni7 B2\n1.0\n-2.536529 -4.384326 0.000000\n-5.061621 -0.006600 0.000000\n0.000000 0.000000 -7.091603\nYb Ni B\n3 7 2\ndirect\n0.999955 0.999731 0.000000 Yb\n0.000014 0.000095 0.500000 Yb\n0.666751 0.667081 0.000000 Yb\n0.496126 0.007458 0.306268 Ni\n0.007422 0.496064 0.306241 Ni\n0.496290 0.496142 0.306306 Ni\n0.496126 0.007458 0.693732 Ni\n0.007422 0.496064 0.693759 Ni\n0.496290 0.496142 0.693694 Ni\n0.333387 0.333458 0.000000 Ni\n0.666632 0.666607 0.500000 B\n0.333383 0.333702 0.500000 B\n",
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{
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"structure_string": "Li4 Ni6 P8 O28\n1.0\n7.265791 0.000000 0.000000\n0.000000 6.383596 0.000000\n0.000000 1.070229 13.060442\nLi Ni P O\n4 6 8 28\ndirect\n0.690943 0.537844 0.971047 Li\n0.754961 0.068491 0.600334 Li\n0.254961 0.931509 0.399666 Li\n0.190943 0.462156 0.028953 Li\n0.988566 0.814689 0.902335 Ni\n0.388090 0.276968 0.724888 Ni\n0.892036 0.578415 0.601450 Ni\n0.392036 0.421585 0.398550 Ni\n0.888090 0.723032 0.275112 Ni\n0.488566 0.185311 0.097665 Ni\n0.689514 0.081963 0.885830 P\n0.014880 0.354391 0.831924 P\n0.204884 0.859191 0.693492 P\n0.486505 0.628992 0.579040 P\n0.986505 0.371008 0.420960 P\n0.704884 0.140809 0.306508 P\n0.514880 0.645609 0.168076 P\n0.189514 0.918037 0.114170 P\n0.616166 0.227377 0.963368 O\n0.705945 0.847796 0.921321 O\n0.916284 0.131653 0.875837 O\n0.946048 0.504709 0.910362 O\n0.221522 0.319483 0.841596 O\n0.611569 0.131819 0.779121 O\n0.195447 0.839158 0.809214 O\n0.943307 0.395489 0.723854 O\n0.342738 0.660954 0.671355 O\n0.520142 0.390814 0.595155 O\n0.300491 0.055059 0.645573 O\n0.662563 0.756979 0.594069 O\n0.021858 0.827959 0.637979 O\n0.389103 0.686681 0.476507 O\n0.889103 0.313319 0.523493 O\n0.521858 0.172041 0.362021 O\n0.162563 0.243021 0.405931 O\n0.800491 0.944941 0.354427 O\n0.020142 0.609186 0.404845 O\n0.842738 0.339046 0.328645 O\n0.443307 0.604511 0.276146 O\n0.695447 0.160842 0.190786 O\n0.111569 0.868181 0.220879 O\n0.721522 0.680517 0.158404 O\n0.446048 0.495291 0.089638 O\n0.416284 0.868347 0.124163 O\n0.205945 0.152204 0.078679 O\n0.116166 0.772623 0.036632 O\n",
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"formula_full": "Li4 Ni6 P8 O28",
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{
"id": "mp-1178038",
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"structure_string": "Li2 Bi1 S2\n1.0\n-2.006394 2.020188 6.745673\n2.006394 -2.020188 6.745673\n2.006394 2.020188 -6.745673\nLi Bi S\n2 1 2\ndirect\n0.260281 0.260281 0.000000 Li\n0.739719 0.739719 0.000000 Li\n0.000000 0.000000 0.000000 Bi\n0.851827 0.351827 0.500000 S\n0.148173 0.648173 0.500000 S\n",
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{
"id": "mp-1016826",
"created_at": "2022-09-04T14:45:00.462928Z",
"structure_string": "Mg1 Ir1 O3\n1.0\n3.921368 0.000000 0.000000\n0.000000 3.921368 0.000000\n0.000000 0.000000 3.921368\nMg Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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