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{
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{
"id": "mp-566257",
"created_at": "2022-09-04T14:41:53.603183Z",
"structure_string": "Li4 Mo3 O8\n1.0\n5.507121 -3.082218 0.000000\n5.507121 3.082218 0.000000\n3.782069 0.000000 5.052169\nLi Mo O\n4 3 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.360960 0.360960 0.360960 Li\n0.639040 0.639040 0.639040 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.741970 0.741970 0.230720 O\n0.741970 0.230720 0.741970 O\n0.769280 0.258030 0.258030 O\n0.763082 0.763082 0.763082 O\n0.258030 0.769280 0.258030 O\n0.236918 0.236918 0.236918 O\n0.258030 0.258030 0.769280 O\n0.230720 0.741970 0.741970 O\n",
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{
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"created_at": "2022-09-04T14:43:41.178716Z",
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"elements": [
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"formula_full": "Li4 V4 Si8 O22",
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},
{
"id": "mp-638002",
"created_at": "2022-09-04T14:41:30.898428Z",
"structure_string": "Ba1 V13 O18\n1.0\n7.301015 0.000000 0.000000\n-2.310338 7.555757 0.000000\n-2.553009 -3.633422 6.632676\nBa V O\n1 13 18\ndirect\n0.000000 0.000000 0.000000 Ba\n0.600034 0.372959 0.948271 V\n0.664044 0.059577 0.422067 V\n0.242961 0.593846 0.637820 V\n0.399966 0.627041 0.051729 V\n0.335956 0.940423 0.577933 V\n0.757039 0.406154 0.362180 V\n0.081220 0.513796 0.193994 V\n0.878593 0.796687 0.307524 V\n0.573011 0.691729 0.487300 V\n0.918780 0.486204 0.806006 V\n0.121407 0.203313 0.692476 V\n0.426989 0.308271 0.512700 V\n0.500000 0.000000 0.000000 V\n0.611354 0.219076 0.676908 O\n0.951711 0.335683 0.551611 O\n0.394006 0.459350 0.776748 O\n0.388646 0.780924 0.323092 O\n0.048289 0.664317 0.448389 O\n0.605994 0.540650 0.223252 O\n0.895583 0.633023 0.059123 O\n0.841953 0.927818 0.559070 O\n0.283278 0.445114 0.384666 O\n0.104417 0.366977 0.940877 O\n0.158047 0.072182 0.440930 O\n0.716722 0.554886 0.615334 O\n0.479858 0.169934 0.270330 O\n0.214918 0.726559 0.895279 O\n0.686795 0.888832 0.165098 O\n0.785082 0.273441 0.104721 O\n0.520142 0.830066 0.729670 O\n0.313205 0.111168 0.834902 O\n",
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"density": 4.935720978264796,
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"volume": 365.889549856281,
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"formula_full": "Ba1 V13 O18",
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"spacegroup": 2
},
{
"id": "mp-1019808",
"created_at": "2022-09-04T14:42:55.060173Z",
"structure_string": "K6 Be12 B18 O42\n1.0\n13.415253 0.000000 0.000000\n0.000000 7.570936 0.000000\n0.000000 3.447019 8.780965\nK Be B O\n6 12 18 42\ndirect\n0.441663 0.370058 0.233197 K\n0.941663 0.629942 0.766803 K\n0.088726 0.379117 0.233766 K\n0.588726 0.620883 0.766234 K\n0.517127 0.001900 0.994519 K\n0.017127 0.998100 0.005481 K\n0.603981 0.975016 0.414132 Be\n0.103981 0.024984 0.585868 Be\n0.436998 0.029890 0.576353 Be\n0.936998 0.970110 0.423647 Be\n0.436221 0.396091 0.583727 Be\n0.936221 0.603909 0.416273 Be\n0.604475 0.598820 0.423517 Be\n0.104475 0.401180 0.576483 Be\n0.771880 0.398690 0.590923 Be\n0.271880 0.601310 0.409077 Be\n0.769376 0.026543 0.590112 Be\n0.269376 0.973457 0.409888 Be\n0.604250 0.235504 0.535761 B\n0.104250 0.764496 0.464239 B\n0.271147 0.235989 0.525572 B\n0.771147 0.764011 0.474428 B\n0.435464 0.767302 0.460508 B\n0.935464 0.232698 0.539492 B\n0.355745 0.345797 0.847842 B\n0.855745 0.654203 0.152158 B\n0.262361 0.191300 0.087030 B\n0.762361 0.808700 0.912970 B\n0.176639 0.356403 0.842494 B\n0.676639 0.643597 0.157506 B\n0.771223 0.309835 0.912736 B\n0.271223 0.690165 0.087264 B\n0.677025 0.154593 0.149687 B\n0.177025 0.845407 0.850313 B\n0.858592 0.155595 0.157168 B\n0.358592 0.844405 0.842832 B\n0.487688 0.918654 0.474052 O\n0.987688 0.081346 0.525948 O\n0.654874 0.086527 0.518144 O\n0.154874 0.913473 0.481856 O\n0.834697 0.221199 0.569152 O\n0.334697 0.778801 0.430848 O\n0.654064 0.394994 0.536512 O\n0.154064 0.605006 0.463488 O\n0.487902 0.601260 0.483720 O\n0.987902 0.398740 0.516280 O\n0.500938 0.228446 0.548056 O\n0.000938 0.771554 0.451944 O\n0.322684 0.397825 0.516203 O\n0.822684 0.602175 0.483797 O\n0.324321 0.092854 0.502025 O\n0.824321 0.907146 0.497975 O\n0.168298 0.227064 0.546821 O\n0.668298 0.772936 0.453179 O\n0.259222 0.111307 0.236235 O\n0.759222 0.888693 0.763765 O\n0.353796 0.233012 0.005709 O\n0.853796 0.766988 0.994291 O\n0.173278 0.244866 0.000342 O\n0.673278 0.755134 0.999658 O\n0.438059 0.355899 0.765264 O\n0.938059 0.644101 0.234736 O\n0.267846 0.438795 0.784872 O\n0.767846 0.561205 0.215128 O\n0.096364 0.375296 0.754297 O\n0.596364 0.624704 0.245703 O\n0.774308 0.396391 0.763002 O\n0.274308 0.603609 0.236998 O\n0.860647 0.270471 0.000224 O\n0.360647 0.729529 0.999776 O\n0.678774 0.266129 0.992178 O\n0.178774 0.733871 0.007822 O\n0.940626 0.107939 0.243449 O\n0.440626 0.892061 0.756551 O\n0.766974 0.082606 0.216544 O\n0.266974 0.917394 0.783456 O\n0.593327 0.107997 0.232276 O\n0.093327 0.892003 0.767724 O\n",
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"volume": 891.847683377295,
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"formula_full": "K6 Be12 B18 O42",
"formula_reduced": "KBe2B3O7",
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"energy": -605.67454164,
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{
"id": "mp-1225089",
"created_at": "2022-09-04T14:42:12.070483Z",
"structure_string": "Ga1 Fe2 Co4 Si1\n1.0\n6.656088 -2.007139 0.000000\n6.656088 2.007139 0.000000\n6.050837 0.000000 3.423374\nGa Fe Co Si\n1 2 4 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.251042 0.251042 0.251042 Fe\n0.748958 0.748958 0.748958 Fe\n0.871463 0.871463 0.871463 Co\n0.378790 0.378790 0.378790 Co\n0.128537 0.128537 0.128537 Co\n0.621210 0.621210 0.621210 Co\n0.500000 0.500000 0.500000 Si\n",
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],
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{
"id": "mp-756208",
"created_at": "2022-09-04T14:45:15.811510Z",
"structure_string": "Fe6 O7 F5\n1.0\n3.201933 4.655166 0.000000\n-3.201933 4.655166 0.000000\n0.000000 3.395667 6.903679\nFe O F\n6 7 5\ndirect\n0.665095 0.665095 0.833203 Fe\n0.335925 0.335925 0.653560 Fe\n0.654159 0.654159 0.331024 Fe\n0.344167 0.344167 0.187395 Fe\n0.998278 0.998278 0.496465 Fe\n0.004414 0.004414 0.001452 Fe\n0.641101 0.027202 0.665087 O\n0.969109 0.357085 0.335069 O\n0.435739 0.435739 0.376008 O\n0.357085 0.969109 0.335069 O\n0.027202 0.641101 0.665087 O\n0.701951 0.303152 0.000460 O\n0.303152 0.701951 0.000460 O\n0.890212 0.890212 0.296301 F\n0.235378 0.235378 0.950760 F\n0.565231 0.565231 0.631572 F\n0.770213 0.770213 0.036944 F\n0.101589 0.101589 0.704086 F\n",
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"formula_full": "Fe6 O7 F5",
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{
"id": "mp-1235580",
"created_at": "2022-09-04T14:47:56.521189Z",
"structure_string": "Ba1 Li1 V2 Ni3 H2 O10\n1.0\n0.009230 -5.971456 -0.003501\n4.821051 -2.978403 -1.812560\n5.440366 -3.004223 5.507764\nBa Li V Ni H O\n1 1 2 3 2 10\ndirect\n0.112902 0.299037 0.476656 Ba\n0.822283 0.680048 0.692252 Li\n0.537161 0.181299 0.745243 V\n0.453321 0.833559 0.255107 V\n0.991908 0.021911 0.994336 Ni\n0.990372 0.503701 0.012916 Ni\n0.495021 0.504572 0.010243 Ni\n0.258041 0.744859 0.737105 H\n0.765142 0.174637 0.292267 H\n0.170084 0.317672 0.805704 O\n0.708252 0.318504 0.803756 O\n0.799407 0.710411 0.201960 O\n0.285647 0.712335 0.198535 O\n0.659646 0.792555 0.891797 O\n0.318584 0.209117 0.153495 O\n0.366964 0.758473 0.493387 O\n0.668074 0.133027 0.530073 O\n0.191621 0.756789 0.861128 O\n0.801404 0.243328 0.152374 O\n",
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"formula_full": "Ba1 Li1 V2 Ni3 H2 O10",
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{
"id": "mp-1226601",
"created_at": "2022-09-04T14:47:14.365148Z",
"structure_string": "Co6 Cu6 Te4 O24\n1.0\n-4.853558 4.853558 -4.853558\n4.853558 -4.853558 -4.853558\n-4.853558 -4.853558 -4.853558\nCo Cu Te O\n6 6 4 24\ndirect\n0.536718 0.750000 0.713282 Co\n0.963282 0.250000 0.786718 Co\n0.213282 0.463282 0.250000 Co\n0.286718 0.036718 0.750000 Co\n0.250000 0.786718 0.463282 Co\n0.750000 0.713282 0.036718 Co\n0.470556 0.250000 0.279444 Cu\n0.029444 0.750000 0.220556 Cu\n0.779444 0.529444 0.750000 Cu\n0.720556 0.970556 0.250000 Cu\n0.750000 0.220556 0.529444 Cu\n0.250000 0.279444 0.970556 Cu\n0.500000 0.006342 0.000000 Te\n0.993658 0.493658 0.006342 Te\n0.506342 0.500000 0.500000 Te\n0.000000 0.000000 0.493658 Te\n0.704871 0.944359 0.016928 O\n0.038712 0.555641 0.739489 O\n0.461288 0.721799 0.483072 O\n0.795129 0.778201 0.760511 O\n0.239489 0.295129 0.721799 O\n0.516928 0.961288 0.778201 O\n0.260511 0.538712 0.944359 O\n0.983072 0.204871 0.555641 O\n0.055641 0.760511 0.961288 O\n0.444359 0.483072 0.295129 O\n0.278201 0.739489 0.204871 O\n0.221799 0.016928 0.538712 O\n0.297385 0.066339 0.980897 O\n0.952764 0.433661 0.268953 O\n0.547236 0.278282 0.519103 O\n0.202615 0.221718 0.231047 O\n0.768953 0.702615 0.278282 O\n0.480897 0.047236 0.221718 O\n0.731047 0.452764 0.066339 O\n0.019103 0.797385 0.433661 O\n0.933661 0.231047 0.047236 O\n0.566339 0.519103 0.702615 O\n0.721718 0.268953 0.797385 O\n0.778282 0.980897 0.452764 O\n",
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"formula_full": "Co6 Cu6 Te4 O24",
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"energy": -249.05223568,
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{
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},
{
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"created_at": "2022-09-04T14:47:17.523571Z",
"structure_string": "Ta6 Ag2 O16\n1.0\n-3.510902 3.680765 5.308505\n3.510902 -3.680765 5.308505\n3.510902 3.680765 -5.308505\nTa Ag O\n6 2 16\ndirect\n0.027151 0.766582 0.260569 Ta\n0.493987 0.733418 0.760569 Ta\n0.500000 0.750000 0.250000 Ta\n0.500000 0.250000 0.750000 Ta\n0.506013 0.266582 0.239431 Ta\n0.972849 0.233418 0.739431 Ta\n0.000000 0.250000 0.250000 Ag\n0.000000 0.750000 0.750000 Ag\n0.164784 0.559275 0.014787 O\n0.455512 0.940725 0.105509 O\n0.164784 0.149997 0.605509 O\n0.455512 0.350003 0.514787 O\n0.314912 0.933542 0.381371 O\n0.447829 0.566458 0.881371 O\n0.169150 0.176845 0.992305 O\n0.815460 0.323155 0.492305 O\n0.184540 0.676845 0.507695 O\n0.830850 0.823155 0.007695 O\n0.552171 0.433542 0.118629 O\n0.685088 0.066458 0.618629 O\n0.544488 0.059275 0.894491 O\n0.544488 0.649997 0.485213 O\n0.835216 0.850003 0.394491 O\n0.835216 0.440725 0.985213 O\n",
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"elements": [
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],
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"density": 9.424627069888396,
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"volume": 274.40310407354104,
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"formula_full": "Ta6 Ag2 O16",
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"updated_at": "2021-11-28T01:38:00.072000Z",
"spacegroup": 72
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{
"id": "mp-1233715",
"created_at": "2022-09-04T14:42:38.581558Z",
"structure_string": "Mg1 V12 Zn6 O24\n1.0\n6.152368 -0.019528 0.078237\n3.059112 5.285278 -0.002734\n9.400435 5.149254 15.170478\nMg V Zn O\n1 12 6 24\ndirect\n0.680220 0.088297 0.548361 Mg\n0.993169 0.507945 0.163555 V\n0.492468 0.506839 0.163411 V\n0.989919 0.506005 0.499098 V\n0.492185 0.009655 0.163513 V\n0.473481 0.518971 0.328927 V\n0.461942 0.576431 0.485016 V\n0.008631 0.486110 0.839416 V\n0.464493 0.006105 0.484995 V\n0.498996 0.996157 0.838916 V\n0.532861 0.482241 0.668677 V\n0.500175 0.489039 0.838359 V\n0.873726 0.875558 0.958013 V\n0.115081 0.119656 0.048481 Zn\n0.106651 0.151521 0.363188 Zn\n0.495027 0.497754 0.002849 Zn\n0.135329 0.120561 0.708355 Zn\n0.869726 0.889541 0.283271 Zn\n0.935770 0.808049 0.651464 Zn\n0.248769 0.256806 0.090219 O\n0.247070 0.275047 0.234284 O\n0.249504 0.723285 0.090199 O\n0.715706 0.256412 0.089759 O\n0.273788 0.754067 0.239251 O\n0.241590 0.280744 0.409618 O\n0.723551 0.297217 0.242771 O\n0.743089 0.747544 0.086956 O\n0.240352 0.747879 0.409427 O\n0.284765 0.250836 0.571466 O\n0.723005 0.749295 0.243143 O\n0.698699 0.268327 0.421371 O\n0.306653 0.722485 0.583713 O\n0.266568 0.261436 0.756029 O\n0.770450 0.233511 0.594391 O\n0.741519 0.752710 0.417155 O\n0.255709 0.255806 0.910797 O\n0.280269 0.705579 0.756634 O\n0.771217 0.714313 0.593806 O\n0.728253 0.238158 0.761343 O\n0.268940 0.751670 0.912205 O\n0.742242 0.718823 0.774214 O\n0.741564 0.266429 0.913369 O\n0.752282 0.739354 0.913584 O\n",
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"formula_full": "Mg1 V12 Zn6 O24",
"formula_reduced": "MgV12Zn6O24",
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"energy": -332.69032309,
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},
{
"id": "mp-774375",
"created_at": "2022-09-04T14:45:07.199893Z",
"structure_string": "Li4 Ti3 Co2 Sn3 O16\n1.0\n6.139125 0.018295 0.041466\n-3.053760 5.288372 0.000209\n0.065883 0.038516 9.844250\nLi Ti Co Sn O\n4 3 2 3 16\ndirect\n0.337251 0.668641 0.885605 Li\n0.979516 0.989758 0.996156 Li\n0.987501 0.993696 0.501541 Li\n0.670357 0.335245 0.392584 Li\n0.661424 0.830728 0.217313 Ti\n0.830188 0.167449 0.716185 Ti\n0.830847 0.662251 0.716530 Ti\n0.330423 0.665287 0.493759 Co\n0.673250 0.336701 0.993107 Co\n0.169470 0.831154 0.214154 Sn\n0.169490 0.338361 0.214157 Sn\n0.341173 0.170664 0.712800 Sn\n0.153173 0.836017 0.602253 O\n0.029629 0.514823 0.336688 O\n0.350551 0.675285 0.097724 O\n0.986872 0.993439 0.318823 O\n0.990403 0.995233 0.814590 O\n0.153313 0.317271 0.602279 O\n0.490849 0.963961 0.334591 O\n0.491019 0.526913 0.334643 O\n0.313297 0.156673 0.095256 O\n0.689570 0.845075 0.613619 O\n0.529175 0.493181 0.831886 O\n0.529260 0.036194 0.831939 O\n0.689506 0.344760 0.602613 O\n0.830347 0.681547 0.105403 O\n0.961773 0.481165 0.826245 O\n0.830379 0.148827 0.105399 O\n",
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],
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}
]
}