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{
"id": "mp-1237522",
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"structure_string": "Bi4 Sb12 P24 O96\n1.0\n8.763950 -8.664943 0.000000\n8.763950 8.664943 0.000000\n0.196895 0.000000 12.322715\nBi Sb P O\n4 12 24 96\ndirect\n0.500000 0.000000 0.500000 Bi\n0.000000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.751842 0.212667 0.746622 Sb\n0.212667 0.746622 0.751842 Sb\n0.746622 0.751842 0.212667 Sb\n0.248158 0.787333 0.253378 Sb\n0.787333 0.253378 0.248158 Sb\n0.253378 0.248158 0.787333 Sb\n0.500000 0.500000 0.500000 Sb\n0.282278 0.282278 0.282278 Sb\n0.717722 0.717722 0.717722 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.359676 0.028460 0.231906 P\n0.028460 0.231906 0.359676 P\n0.231906 0.359676 0.028460 P\n0.640324 0.971540 0.768094 P\n0.971540 0.768094 0.640324 P\n0.768094 0.640324 0.971540 P\n0.488350 0.750660 0.131141 P\n0.750660 0.131141 0.488350 P\n0.131141 0.488350 0.750660 P\n0.511650 0.249340 0.868859 P\n0.249340 0.868859 0.511650 P\n0.868859 0.511650 0.249340 P\n0.363827 0.266156 0.537231 P\n0.266156 0.537231 0.363827 P\n0.537231 0.363827 0.266156 P\n0.636173 0.733844 0.462769 P\n0.733844 0.462769 0.636173 P\n0.462769 0.636173 0.733844 P\n0.127397 0.733042 0.012607 P\n0.733042 0.012607 0.127397 P\n0.012607 0.127397 0.733042 P\n0.872603 0.266958 0.987393 P\n0.266958 0.987393 0.872603 P\n0.987393 0.872603 0.266958 P\n0.616387 0.438994 0.595422 O\n0.438994 0.595422 0.616387 O\n0.595422 0.616387 0.438994 O\n0.383613 0.561006 0.404578 O\n0.561006 0.404578 0.383613 O\n0.404578 0.383613 0.561006 O\n0.091820 0.802950 0.292361 O\n0.802950 0.292361 0.091820 O\n0.292361 0.091820 0.802950 O\n0.908180 0.197050 0.707639 O\n0.197050 0.707639 0.908180 O\n0.707639 0.908180 0.197050 O\n0.450490 0.674960 0.044363 O\n0.674960 0.044363 0.450490 O\n0.044363 0.450490 0.674960 O\n0.549510 0.325040 0.955637 O\n0.325040 0.955637 0.549510 O\n0.955637 0.549510 0.325040 O\n0.007754 0.962894 0.188121 O\n0.962894 0.188121 0.007754 O\n0.188121 0.007754 0.962894 O\n0.992246 0.037106 0.811879 O\n0.037106 0.811879 0.992246 O\n0.811879 0.992246 0.037106 O\n0.280433 0.275249 0.442420 O\n0.275249 0.442420 0.280433 O\n0.442420 0.280433 0.275249 O\n0.719567 0.724751 0.557580 O\n0.724751 0.557580 0.719567 O\n0.557580 0.719567 0.724751 O\n0.690062 0.552055 0.004157 O\n0.552055 0.004157 0.690062 O\n0.004157 0.690062 0.552055 O\n0.309938 0.447945 0.995843 O\n0.447945 0.995843 0.309938 O\n0.995843 0.309938 0.447945 O\n0.593694 0.708482 0.187596 O\n0.708482 0.187596 0.593694 O\n0.187596 0.593694 0.708482 O\n0.406306 0.291518 0.812404 O\n0.291518 0.812404 0.406306 O\n0.812404 0.406306 0.291518 O\n0.940610 0.918214 0.377667 O\n0.918214 0.377667 0.940610 O\n0.377667 0.940610 0.918214 O\n0.059390 0.081786 0.622333 O\n0.081786 0.622333 0.059390 O\n0.622333 0.059390 0.081786 O\n0.405502 0.760826 0.226943 O\n0.760826 0.226943 0.405502 O\n0.226943 0.405502 0.760826 O\n0.594498 0.239174 0.773057 O\n0.239174 0.773057 0.594498 O\n0.773057 0.594498 0.239174 O\n0.544987 0.813723 0.482647 O\n0.813723 0.482647 0.544987 O\n0.482647 0.544987 0.813723 O\n0.455013 0.186277 0.517353 O\n0.186277 0.517353 0.455013 O\n0.517353 0.455013 0.186277 O\n0.231193 0.631817 0.286205 O\n0.631817 0.286205 0.231193 O\n0.286205 0.231193 0.631817 O\n0.768807 0.368183 0.713795 O\n0.368183 0.713795 0.768807 O\n0.713795 0.768807 0.368183 O\n0.062349 0.115668 0.402077 O\n0.115668 0.402077 0.062349 O\n0.402077 0.062349 0.115668 O\n0.937651 0.884332 0.597923 O\n0.884332 0.597923 0.937651 O\n0.597923 0.937651 0.884332 O\n0.287266 0.123538 0.274882 O\n0.123538 0.274882 0.287266 O\n0.274882 0.287266 0.123538 O\n0.712734 0.876462 0.725118 O\n0.876462 0.725118 0.712734 O\n0.725118 0.712734 0.876462 O\n0.730794 0.058923 0.785813 O\n0.058923 0.785813 0.730794 O\n0.785813 0.730794 0.058923 O\n0.269206 0.941077 0.214187 O\n0.941077 0.214187 0.269206 O\n0.214187 0.269206 0.941077 O\n0.135646 0.916476 0.485283 O\n0.916476 0.485283 0.135646 O\n0.485283 0.135646 0.916476 O\n0.864354 0.083524 0.514717 O\n0.083524 0.514717 0.864354 O\n0.514717 0.864354 0.083524 O\n0.785903 0.233226 0.903058 O\n0.233226 0.903058 0.785903 O\n0.903058 0.785903 0.233226 O\n0.214097 0.766774 0.096942 O\n0.766774 0.096942 0.214097 O\n0.096942 0.214097 0.766774 O\n",
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"formula_full": "Bi4 Sb12 P24 O96",
"formula_reduced": "BiSb3(PO4)6",
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"energy": -990.25565783,
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{
"id": "mp-1271850",
"created_at": "2022-09-04T14:46:10.199042Z",
"structure_string": "Mn4 O8\n1.0\n2.531652 -1.461670 -0.000084\n0.000773 0.000075 -21.164099\n2.531651 1.461668 -0.000094\nMn O\n4 8\ndirect\n0.999995 0.749992 0.000002 Mn\n0.000004 0.500007 0.000000 Mn\n0.999994 0.249987 0.999999 Mn\n0.000001 0.000013 0.000000 Mn\n0.333325 0.295399 0.333324 O\n0.333325 0.795372 0.333324 O\n0.333356 0.454630 0.333353 O\n0.333355 0.954604 0.333354 O\n0.666668 0.204567 0.666678 O\n0.666668 0.704580 0.666678 O\n0.666655 0.045431 0.666644 O\n0.666654 0.545419 0.666644 O\n",
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"formula_full": "Mn4 O8",
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"spacegroup": 194
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{
"id": "mp-18893",
"created_at": "2022-09-04T14:46:10.273220Z",
"structure_string": "Ca2 Mn3 O8\n1.0\n2.972410 5.561613 0.000000\n-2.972410 5.561613 0.000000\n0.000000 1.696048 4.733043\nCa Mn O\n2 3 8\ndirect\n0.723027 0.723027 0.336371 Ca\n0.276973 0.276973 0.663629 Ca\n0.000000 0.000000 0.500000 Mn\n0.741977 0.258023 0.000000 Mn\n0.258023 0.741977 0.000000 Mn\n0.396585 0.396585 0.957938 O\n0.603415 0.603415 0.042062 O\n0.902904 0.902904 0.903271 O\n0.097096 0.097096 0.096729 O\n0.323534 0.879696 0.608224 O\n0.879696 0.323534 0.608224 O\n0.120304 0.676466 0.391776 O\n0.676466 0.120304 0.391776 O\n",
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{
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"structure_string": "Np4 I4 O20\n1.0\n5.650094 0.000000 0.000000\n0.000000 6.044363 0.000000\n0.000000 0.000000 14.000025\nNp I O\n4 4 20\ndirect\n0.403070 0.752183 0.971075 Np\n0.903070 0.247817 0.028925 Np\n0.403070 0.747817 0.471075 Np\n0.903070 0.252183 0.528925 Np\n0.399148 0.508731 0.217165 I\n0.899148 0.491269 0.782835 I\n0.399148 0.991269 0.717165 I\n0.899148 0.008731 0.282835 I\n0.600079 0.996545 0.989278 O\n0.100079 0.003455 0.010722 O\n0.600079 0.503455 0.489278 O\n0.100079 0.496545 0.510722 O\n0.189885 0.509772 0.955092 O\n0.689885 0.490228 0.044908 O\n0.189885 0.990228 0.455092 O\n0.689885 0.009772 0.544908 O\n0.826030 0.242153 0.360243 O\n0.326030 0.757847 0.639757 O\n0.826030 0.257847 0.860243 O\n0.326030 0.742153 0.139757 O\n0.741388 0.104591 0.176045 O\n0.241388 0.895409 0.823955 O\n0.741388 0.395409 0.676045 O\n0.241388 0.604591 0.323955 O\n0.677509 0.810667 0.325874 O\n0.177509 0.189333 0.674126 O\n0.677509 0.689333 0.825874 O\n0.177509 0.310667 0.174126 O\n",
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"spacegroup": 33
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{
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"structure_string": "Er7 Ni2 Te2\n1.0\n-1.914517 4.757702 7.739878\n1.914517 -4.757702 7.739878\n1.914517 4.757702 -7.739878\nEr Ni Te\n7 2 2\ndirect\n0.182097 0.500000 0.682097 Er\n0.245469 0.185111 0.060358 Er\n0.875248 0.814889 0.060358 Er\n0.557182 0.146476 0.410706 Er\n0.264230 0.853524 0.410706 Er\n0.630327 0.366501 0.263827 Er\n0.897326 0.633499 0.263827 Er\n0.490518 0.737054 0.753464 Ni\n0.016409 0.262946 0.753464 Ni\n0.916755 0.000000 0.916755 Te\n0.519079 0.500000 0.019079 Te\n",
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{
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"structure_string": "La2 Mg12 Nb2\n1.0\n5.064935 0.000000 0.000000\n0.000000 6.490500 0.000000\n0.000000 0.000000 11.546401\nLa Mg Nb\n2 12 2\ndirect\n0.000000 0.500000 0.307371 La\n0.000000 0.000000 0.807371 La\n0.000000 0.736090 0.074234 Mg\n0.000000 0.263910 0.074234 Mg\n0.000000 0.000000 0.333284 Mg\n0.500000 0.239249 0.427173 Mg\n0.500000 0.760751 0.427173 Mg\n0.500000 0.000000 0.169283 Mg\n0.000000 0.236090 0.574234 Mg\n0.000000 0.763910 0.574234 Mg\n0.000000 0.500000 0.833284 Mg\n0.500000 0.739249 0.927173 Mg\n0.500000 0.260751 0.927173 Mg\n0.500000 0.500000 0.669283 Mg\n0.500000 0.500000 0.187247 Nb\n0.500000 0.000000 0.687247 Nb\n",
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{
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{
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"structure_string": "Y4 Al18 Co6\n1.0\n3.730637 -6.368592 0.000000\n3.730637 6.368592 0.000000\n0.000000 0.000000 9.332714\nY Al Co\n4 18 6\ndirect\n0.993207 0.671884 0.250000 Y\n0.006793 0.328116 0.750000 Y\n0.671884 0.993207 0.250000 Y\n0.328116 0.006793 0.750000 Y\n0.125005 0.125005 0.250000 Al\n0.874995 0.874995 0.750000 Al\n0.332223 0.332223 0.541994 Al\n0.667777 0.667777 0.041994 Al\n0.332223 0.332223 0.958006 Al\n0.667777 0.667777 0.458006 Al\n0.338626 0.553308 0.250000 Al\n0.661374 0.446692 0.750000 Al\n0.553308 0.338626 0.250000 Al\n0.446692 0.661374 0.750000 Al\n0.998272 0.335162 0.070797 Al\n0.001728 0.664838 0.570797 Al\n0.335162 0.998272 0.429203 Al\n0.664838 0.001728 0.929203 Al\n0.001728 0.664838 0.929203 Al\n0.998272 0.335162 0.429203 Al\n0.664838 0.001728 0.570797 Al\n0.335162 0.998272 0.070797 Al\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.670848 0.329152 0.000000 Co\n0.329152 0.670848 0.500000 Co\n0.329152 0.670848 0.000000 Co\n0.670848 0.329152 0.500000 Co\n",
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