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{
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{
"id": "mp-1093833",
"created_at": "2022-09-04T14:45:26.091628Z",
"structure_string": "Hf2 Re1 Hg1\n1.0\n-5.299715 5.321884 8.123141\n5.299715 -5.321884 8.123141\n5.299715 5.321884 -8.123141\nHf Re Hg\n2 1 1\ndirect\n0.000000 0.214316 0.214316 Hf\n0.000000 0.785684 0.785684 Hf\n0.000000 0.000000 0.000000 Re\n0.000000 0.500000 0.500000 Hg\n",
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{
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"structure_string": "Nd4 Te8 Mo2 O28\n1.0\n7.048689 0.000000 0.000000\n-0.576996 10.166656 0.000000\n-3.035490 -0.202293 9.817176\nNd Te Mo O\n4 8 2 28\ndirect\n0.643036 0.309594 0.085669 Nd\n0.356964 0.690406 0.914331 Nd\n0.221297 0.466257 0.214773 Nd\n0.778703 0.533743 0.785227 Nd\n0.742523 0.608174 0.279717 Te\n0.257477 0.391826 0.720283 Te\n0.056441 0.211709 0.958116 Te\n0.073183 0.166831 0.367426 Te\n0.365397 0.727522 0.542076 Te\n0.926817 0.833169 0.632574 Te\n0.943559 0.788291 0.041884 Te\n0.634603 0.272478 0.457924 Te\n0.478151 0.962856 0.231365 Mo\n0.521849 0.037144 0.768635 Mo\n0.893749 0.354706 0.949908 O\n0.706982 0.701783 0.930908 O\n0.293018 0.298217 0.069092 O\n0.622886 0.117173 0.231386 O\n0.584565 0.395465 0.311635 O\n0.071813 0.722610 0.540391 O\n0.250853 0.999882 0.264638 O\n0.412801 0.876191 0.069576 O\n0.749147 0.000118 0.735362 O\n0.689677 0.391174 0.603751 O\n0.286243 0.296636 0.398246 O\n0.027158 0.772843 0.814185 O\n0.587199 0.123809 0.930424 O\n0.613922 0.863345 0.364298 O\n0.130824 0.235793 0.790698 O\n0.881374 0.490258 0.204383 O\n0.928187 0.277390 0.459609 O\n0.972842 0.227157 0.185815 O\n0.415435 0.604535 0.688365 O\n0.310323 0.608826 0.396249 O\n0.498783 0.418333 0.866341 O\n0.106251 0.645294 0.050092 O\n0.118626 0.509742 0.795617 O\n0.501217 0.581667 0.133659 O\n0.377114 0.882827 0.768614 O\n0.869176 0.764207 0.209302 O\n0.386078 0.136655 0.635702 O\n0.713757 0.703364 0.601754 O\n",
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"formula_full": "Nd4 Te8 Mo2 O28",
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},
{
"id": "mp-1219832",
"created_at": "2022-09-04T14:45:26.107444Z",
"structure_string": "Rb4 P2 S2 O16\n1.0\n7.562023 0.000000 0.000000\n-1.247794 -7.540318 0.000000\n-0.067605 0.002361 -8.035387\nRb P S O\n4 2 2 16\ndirect\n0.599354 0.233458 0.683634 Rb\n0.899091 0.265089 0.181282 Rb\n0.400646 0.766542 0.316366 Rb\n0.100909 0.734911 0.818718 Rb\n0.103471 0.252901 0.686789 P\n0.896529 0.747099 0.313211 P\n0.395225 0.244129 0.184488 S\n0.604775 0.755871 0.815512 S\n0.993658 0.328792 0.820753 O\n0.502055 0.171737 0.315580 O\n0.006342 0.671208 0.179247 O\n0.497945 0.828263 0.684420 O\n0.976732 0.174657 0.543543 O\n0.517927 0.326300 0.050330 O\n0.023268 0.825343 0.456457 O\n0.482073 0.673700 0.949670 O\n0.239072 0.402156 0.605427 O\n0.262671 0.096676 0.113882 O\n0.760928 0.597844 0.394573 O\n0.737329 0.903324 0.886118 O\n0.205672 0.114265 0.763055 O\n0.303028 0.385634 0.251879 O\n0.794328 0.885735 0.236945 O\n0.696972 0.614366 0.748121 O\n",
"nsites": 24,
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"formula_full": "Rb4 P2 S2 O16",
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"updated_at": "2021-11-28T01:37:00.157000Z",
"spacegroup": 2
},
{
"id": "mp-1211615",
"created_at": "2022-09-04T14:45:26.296571Z",
"structure_string": "K1 C2\n1.0\n-2.310966 2.634182 3.066845\n2.310966 -2.634182 3.066845\n2.310966 2.634182 -3.066845\nK C\n1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.619922 0.500000 0.119922 C\n0.380078 0.500000 0.880078 C\n",
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"formula_full": "K1 C2",
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"updated_at": "2021-11-28T01:37:07.486000Z",
"spacegroup": 71
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{
"id": "mp-774631",
"created_at": "2022-09-04T14:45:26.102517Z",
"structure_string": "Li8 Ti4 V12 O32\n1.0\n8.356350 0.001222 0.002827\n0.001238 8.351248 -0.000870\n0.002842 -0.000865 8.358600\nLi Ti V O\n8 4 12 32\ndirect\n0.999110 0.000346 0.000879 Li\n0.245867 0.248739 0.247121 Li\n0.254133 0.751491 0.747128 Li\n0.500942 0.999460 0.500900 Li\n0.499028 0.499607 0.999401 Li\n0.745924 0.251448 0.752770 Li\n0.753942 0.748686 0.252750 Li\n0.001050 0.500355 0.499280 Li\n0.128953 0.870445 0.371113 Ti\n0.370952 0.129473 0.870967 Ti\n0.629078 0.629482 0.628978 Ti\n0.871006 0.370502 0.129014 Ti\n0.117665 0.125253 0.621041 V\n0.120332 0.381700 0.873769 V\n0.125564 0.620763 0.116803 V\n0.374511 0.379279 0.616934 V\n0.379748 0.618378 0.373679 V\n0.382367 0.874681 0.121058 V\n0.617599 0.374733 0.378919 V\n0.620152 0.118247 0.126279 V\n0.625621 0.879259 0.883137 V\n0.874312 0.120658 0.383111 V\n0.879773 0.881685 0.626273 V\n0.882324 0.625357 0.878940 V\n0.112717 0.112271 0.385527 O\n0.115102 0.886788 0.612784 O\n0.119526 0.619066 0.880187 O\n0.136249 0.138924 0.863109 O\n0.111974 0.385275 0.111645 O\n0.136934 0.363216 0.636470 O\n0.137364 0.636429 0.359688 O\n0.139391 0.862868 0.136352 O\n0.360718 0.137104 0.636394 O\n0.362641 0.363516 0.859734 O\n0.363134 0.636724 0.136429 O\n0.388073 0.614808 0.611709 O\n0.363769 0.861063 0.363043 O\n0.380587 0.380965 0.380204 O\n0.384812 0.113229 0.112835 O\n0.387261 0.887650 0.885517 O\n0.612831 0.387681 0.614409 O\n0.615176 0.613144 0.387124 O\n0.619276 0.880929 0.119803 O\n0.636151 0.361082 0.137008 O\n0.612096 0.114733 0.888289 O\n0.636696 0.136876 0.363526 O\n0.637574 0.863650 0.640279 O\n0.639245 0.637250 0.863549 O\n0.860672 0.362807 0.363600 O\n0.862391 0.136386 0.140185 O\n0.863176 0.863196 0.863631 O\n0.887941 0.885251 0.388324 O\n0.863841 0.638965 0.636945 O\n0.880614 0.119049 0.619893 O\n0.884959 0.386878 0.887197 O\n0.887154 0.612340 0.114509 O\n",
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"density_atomic": 0.09600338493599184,
"volume": 583.3127658710865,
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"formula_full": "Li8 Ti4 V12 O32",
"formula_reduced": "Li2TiV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -465.17705239,
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{
"id": "mp-764734",
"created_at": "2022-09-04T14:45:26.222536Z",
"structure_string": "Mn3 V1 Sb2 P6 O24\n1.0\n8.909160 0.072529 0.051192\n4.359775 -7.587856 -0.000002\n4.359774 -2.541423 -7.149597\nMn V Sb P O\n3 1 2 6 24\ndirect\n0.047787 0.650737 0.650737 Mn\n0.463394 0.845536 0.845536 Mn\n0.940616 0.353128 0.353128 Mn\n0.563656 0.145448 0.145448 V\n0.039359 0.986881 0.986881 Sb\n0.498168 0.500611 0.500611 Sb\n0.250379 0.249220 0.537075 P\n0.250379 0.963326 0.249220 P\n0.250379 0.537075 0.963326 P\n0.746909 0.451685 0.048617 P\n0.746909 0.048617 0.752789 P\n0.746909 0.752789 0.451685 P\n0.072862 0.110939 0.308346 O\n0.072862 0.507854 0.110939 O\n0.072862 0.308346 0.507854 O\n0.242542 0.082105 0.732716 O\n0.423072 0.179868 0.385429 O\n0.270899 0.407261 0.552122 O\n0.242542 0.942638 0.082105 O\n0.270899 0.769718 0.407261 O\n0.572369 0.612938 0.021795 O\n0.270899 0.552122 0.769718 O\n0.736406 0.264001 0.077986 O\n0.572369 0.021795 0.792898 O\n0.423072 0.011630 0.179868 O\n0.242542 0.732716 0.942638 O\n0.743135 0.426541 0.241688 O\n0.423072 0.385429 0.011630 O\n0.743135 0.241688 0.588635 O\n0.736406 0.077986 0.921607 O\n0.743135 0.588635 0.426541 O\n0.572369 0.792898 0.612938 O\n0.736406 0.921607 0.264001 O\n0.923767 0.709253 0.472422 O\n0.923767 0.472422 0.894558 O\n0.923767 0.894558 0.709253 O\n",
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"formula_full": "Mn3 V1 Sb2 P6 O24",
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},
{
"id": "mp-1104663",
"created_at": "2022-09-04T14:45:26.284374Z",
"structure_string": "Cs2 Mo6 Se6\n1.0\n5.050244 -8.747278 0.000000\n5.050244 8.747278 0.000000\n0.000000 0.000000 4.537250\nCs Mo Se\n2 6 6\ndirect\n0.333333 0.666667 0.250000 Cs\n0.666667 0.333333 0.750000 Cs\n0.138892 0.162833 0.250000 Mo\n0.861108 0.837167 0.750000 Mo\n0.837167 0.976059 0.250000 Mo\n0.023941 0.861108 0.250000 Mo\n0.976059 0.138892 0.750000 Mo\n0.162833 0.023941 0.750000 Mo\n0.951562 0.274314 0.250000 Se\n0.048438 0.725686 0.750000 Se\n0.725686 0.677248 0.250000 Se\n0.322752 0.048438 0.250000 Se\n0.677248 0.951562 0.750000 Se\n0.274314 0.322752 0.750000 Se\n",
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"formula_full": "Cs2 Mo6 Se6",
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{
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"structure_string": "Nd6 Fe6 Sb14\n1.0\n6.652739 -11.522882 0.000000\n6.652739 11.522882 0.000000\n0.000000 0.000000 4.228635\nNd Fe Sb\n6 6 14\ndirect\n0.538389 0.721511 0.750000 Nd\n0.461611 0.278489 0.250000 Nd\n0.183122 0.461611 0.750000 Nd\n0.816878 0.538389 0.250000 Nd\n0.278489 0.816878 0.750000 Nd\n0.721511 0.183122 0.250000 Nd\n0.874510 0.948382 0.750000 Fe\n0.125490 0.051618 0.250000 Fe\n0.073871 0.125490 0.750000 Fe\n0.926129 0.874510 0.250000 Fe\n0.051618 0.926129 0.750000 Fe\n0.948382 0.073871 0.250000 Fe\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Sb\n0.566337 0.976792 0.750000 Sb\n0.433663 0.023208 0.250000 Sb\n0.410455 0.433663 0.750000 Sb\n0.589545 0.566337 0.250000 Sb\n0.023208 0.589545 0.750000 Sb\n0.976792 0.410455 0.250000 Sb\n0.809526 0.726823 0.750000 Sb\n0.190474 0.273177 0.250000 Sb\n0.917297 0.190474 0.750000 Sb\n0.082703 0.809526 0.250000 Sb\n0.273177 0.082703 0.750000 Sb\n0.726823 0.917297 0.250000 Sb\n",
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{
"id": "mp-1147637",
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"structure_string": "La4 Cu4 O10\n1.0\n6.660763 0.000000 0.000000\n0.000000 6.660763 0.000000\n0.000000 0.000000 5.595043\nLa Cu O\n4 4 10\ndirect\n0.733858 0.110840 0.500000 La\n0.889160 0.733858 0.000000 La\n0.266142 0.889160 0.500000 La\n0.110840 0.266142 0.000000 La\n0.589576 0.312891 0.000000 Cu\n0.312891 0.410424 0.500000 Cu\n0.410424 0.687109 0.000000 Cu\n0.687109 0.589576 0.500000 Cu\n0.593242 0.787824 0.258888 O\n0.787824 0.406758 0.758888 O\n0.406758 0.212176 0.741112 O\n0.406758 0.212176 0.258888 O\n0.000000 0.000000 0.750000 O\n0.212176 0.593242 0.758888 O\n0.212176 0.593242 0.241112 O\n0.593242 0.787824 0.741112 O\n0.000000 0.000000 0.250000 O\n0.787824 0.406758 0.241112 O\n",
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"formula_full": "La4 Cu4 O10",
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}