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{
"id": "mp-629443",
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"structure_string": "Li2 Eu1 Ge1 S4\n1.0\n-3.286134 3.286134 3.860086\n3.286134 -3.286134 3.860086\n3.286134 3.286134 -3.860086\nLi Eu Ge S\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.000000 Ge\n0.033097 0.033097 0.397264 S\n0.635833 0.635833 0.602736 S\n0.966903 0.364167 0.000000 S\n0.364167 0.966903 0.000000 S\n",
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{
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"formula_full": "Li5 Fe2 P2 C2 O14",
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"updated_at": "2021-11-28T01:34:32.580000Z",
"spacegroup": 1
},
{
"id": "mp-1245858",
"created_at": "2022-09-04T14:39:20.327220Z",
"structure_string": "Ru1 C1 N2\n1.0\n5.373891 0.383581 0.241518\n4.339359 3.193087 0.241518\n4.339359 1.597863 2.775062\nRu C N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 C\n0.581186 0.581186 0.581186 N\n0.418814 0.418814 0.418814 N\n",
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},
{
"id": "mp-1026684",
"created_at": "2022-09-04T14:39:17.861653Z",
"structure_string": "Mg14 Si1 Mo1\n1.0\n6.198975 -0.000000 0.000000\n-3.099488 5.368470 0.000000\n0.000000 0.000000 10.008967\nMg Si Mo\n14 1 1\ndirect\n0.165504 0.832752 0.125000 Mg\n0.167774 0.833886 0.625000 Mg\n0.667248 0.334496 0.125000 Mg\n0.666114 0.332226 0.625000 Mg\n0.667248 0.832752 0.125000 Mg\n0.666114 0.833886 0.625000 Mg\n0.327021 0.172979 0.377867 Mg\n0.327021 0.172979 0.872133 Mg\n0.327021 0.654043 0.377867 Mg\n0.327021 0.654043 0.872133 Mg\n0.845957 0.172979 0.377867 Mg\n0.845957 0.172979 0.872133 Mg\n0.833333 0.666667 0.377470 Mg\n0.833333 0.666667 0.872530 Mg\n0.166667 0.333333 0.125000 Si\n0.166667 0.333333 0.625000 Mo\n",
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"formula_full": "Mg14 Si1 Mo1",
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{
"id": "mp-778386",
"created_at": "2022-09-04T14:39:21.472166Z",
"structure_string": "Ni14 P16 O56\n1.0\n4.213939 4.863948 0.000000\n-4.213939 4.863948 0.000000\n0.000000 0.000000 23.747025\nNi P O\n14 16 56\ndirect\n0.069025 0.930975 0.000000 Ni\n0.329452 0.960626 0.137232 Ni\n0.039374 0.670548 0.862768 Ni\n0.301159 0.698841 0.500000 Ni\n0.293034 0.419179 0.620893 Ni\n0.580821 0.706966 0.379107 Ni\n0.274232 0.274232 0.250000 Ni\n0.725768 0.725768 0.750000 Ni\n0.706966 0.580821 0.120893 Ni\n0.419179 0.293034 0.879107 Ni\n0.698841 0.301159 0.000000 Ni\n0.670548 0.039374 0.637232 Ni\n0.960626 0.329452 0.362768 Ni\n0.930975 0.069025 0.500000 Ni\n0.070377 0.819502 0.376536 P\n0.180498 0.929623 0.623464 P\n0.301266 0.776315 0.267395 P\n0.223685 0.698734 0.732605 P\n0.238050 0.475090 0.121031 P\n0.524910 0.761950 0.878969 P\n0.595985 0.810340 0.003357 P\n0.189660 0.404015 0.996643 P\n0.810340 0.595985 0.496643 P\n0.404015 0.189660 0.503357 P\n0.475090 0.238050 0.378969 P\n0.761950 0.524910 0.621031 P\n0.776315 0.301266 0.232605 P\n0.698734 0.223685 0.767395 P\n0.819502 0.070377 0.123464 P\n0.929623 0.180498 0.876536 P\n0.018522 0.965081 0.901792 O\n0.034919 0.981478 0.098208 O\n0.129632 0.877092 0.313287 O\n0.122908 0.870368 0.686713 O\n0.295131 0.956739 0.224445 O\n0.043261 0.704869 0.775555 O\n0.014039 0.580967 0.123292 O\n0.419032 0.985961 0.876708 O\n0.376116 0.907041 0.020572 O\n0.092959 0.623884 0.979428 O\n0.271725 0.718641 0.406397 O\n0.281359 0.728275 0.593603 O\n0.414793 0.772508 0.757734 O\n0.227492 0.585207 0.242266 O\n0.660076 0.912967 0.128118 O\n0.087033 0.339924 0.871882 O\n0.387069 0.640527 0.130397 O\n0.359473 0.612931 0.869603 O\n0.746967 0.976548 0.003300 O\n0.023452 0.253033 0.996700 O\n0.514771 0.729352 0.296900 O\n0.270648 0.485229 0.703100 O\n0.290255 0.391768 0.058535 O\n0.608232 0.709745 0.941465 O\n0.609398 0.682655 0.464316 O\n0.317345 0.390602 0.535684 O\n0.706648 0.722192 0.657726 O\n0.277808 0.293352 0.342274 O\n0.293352 0.277808 0.157726 O\n0.722192 0.706648 0.842274 O\n0.390602 0.317345 0.964316 O\n0.682655 0.609398 0.035684 O\n0.391768 0.290255 0.441465 O\n0.709745 0.608232 0.558535 O\n0.729352 0.514771 0.203100 O\n0.485229 0.270648 0.796900 O\n0.253033 0.023452 0.503300 O\n0.976548 0.746967 0.496700 O\n0.640527 0.387069 0.369603 O\n0.612931 0.359473 0.630397 O\n0.339924 0.087033 0.628118 O\n0.912967 0.660076 0.371882 O\n0.585207 0.227492 0.257734 O\n0.772508 0.414793 0.742266 O\n0.718641 0.271725 0.093603 O\n0.728275 0.281359 0.906397 O\n0.623884 0.092959 0.520572 O\n0.907041 0.376116 0.479428 O\n0.580967 0.014039 0.376708 O\n0.985961 0.419032 0.623292 O\n0.704869 0.043261 0.724445 O\n0.956739 0.295131 0.275555 O\n0.877092 0.129632 0.186713 O\n0.870368 0.122908 0.813287 O\n0.965081 0.018522 0.598208 O\n0.981478 0.034919 0.401792 O\n",
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"formula_full": "Ni14 P16 O56",
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"energy": -631.7288448500001,
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"spacegroup": 20
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{
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"structure_string": "Li4 Cr2 P8 H24 O36\n1.0\n11.585973 0.000000 0.000000\n0.000000 8.059789 0.000000\n0.000000 3.745344 8.113806\nLi Cr P H O\n4 2 8 24 36\ndirect\n0.750000 0.981337 0.569515 Li\n0.250000 0.753498 0.909274 Li\n0.750000 0.246502 0.090726 Li\n0.250000 0.018663 0.430485 Li\n0.750000 0.529305 0.737276 Cr\n0.250000 0.470695 0.262724 Cr\n0.484973 0.712291 0.643271 P\n0.015027 0.712291 0.643271 P\n0.501992 0.696009 0.162532 P\n0.998008 0.696009 0.162532 P\n0.498008 0.303991 0.837468 P\n0.001992 0.303991 0.837468 P\n0.984973 0.287709 0.356729 P\n0.515027 0.287709 0.356729 P\n0.816866 0.941163 0.868485 H\n0.683134 0.941163 0.868485 H\n0.490170 0.751135 0.872172 H\n0.009830 0.751135 0.872172 H\n0.818447 0.608718 0.987752 H\n0.681553 0.608718 0.987752 H\n0.817914 0.912357 0.284403 H\n0.682086 0.912357 0.284403 H\n0.016649 0.827847 0.335245 H\n0.483351 0.827847 0.335245 H\n0.183158 0.581062 0.493004 H\n0.316842 0.581062 0.493004 H\n0.816842 0.418938 0.506996 H\n0.683158 0.418938 0.506996 H\n0.983351 0.172153 0.664755 H\n0.516649 0.172153 0.664755 H\n0.317914 0.087643 0.715597 H\n0.182086 0.087643 0.715597 H\n0.318447 0.391282 0.012248 H\n0.181553 0.391282 0.012248 H\n0.990170 0.248865 0.127828 H\n0.509830 0.248865 0.127828 H\n0.316866 0.058837 0.131515 H\n0.183134 0.058837 0.131515 H\n0.069880 0.751547 0.786968 O\n0.430120 0.751547 0.786968 O\n0.750000 0.984514 0.286814 O\n0.250000 0.015524 0.204712 O\n0.414628 0.809066 0.487509 O\n0.085372 0.809066 0.487509 O\n0.885570 0.739994 0.634553 O\n0.614430 0.739994 0.634553 O\n0.750000 0.542817 0.969836 O\n0.965330 0.835760 0.236784 O\n0.534670 0.835760 0.236784 O\n0.455914 0.496627 0.692035 O\n0.044086 0.496627 0.692035 O\n0.923949 0.736501 0.009910 O\n0.576051 0.736501 0.009910 O\n0.374379 0.688792 0.134057 O\n0.125621 0.688792 0.134057 O\n0.250000 0.513795 0.479017 O\n0.750000 0.486205 0.520983 O\n0.625621 0.311208 0.865943 O\n0.874379 0.311208 0.865943 O\n0.423949 0.263499 0.990090 O\n0.076051 0.263499 0.990090 O\n0.955914 0.503373 0.307965 O\n0.544086 0.503373 0.307965 O\n0.465330 0.164240 0.763216 O\n0.034670 0.164240 0.763216 O\n0.250000 0.457183 0.030164 O\n0.385570 0.260006 0.365447 O\n0.114430 0.260006 0.365447 O\n0.914628 0.190934 0.512491 O\n0.585372 0.190934 0.512491 O\n0.750000 0.984476 0.795288 O\n0.250000 0.015486 0.713186 O\n0.930120 0.248453 0.213032 O\n0.569880 0.248453 0.213032 O\n",
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{
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"created_at": "2022-09-04T14:39:21.807398Z",
"structure_string": "Er4 Mn8 O12\n1.0\n5.978324 0.000000 0.000000\n0.000000 6.439700 0.000000\n0.000000 0.000000 9.210688\nEr Mn O\n4 8 12\ndirect\n0.500000 0.391585 0.330792 Er\n0.500000 0.608415 0.669208 Er\n0.500000 0.108415 0.830792 Er\n0.500000 0.891585 0.169208 Er\n0.236363 0.000000 0.500000 Mn\n0.763637 0.000000 0.500000 Mn\n0.763637 0.500000 0.000000 Mn\n0.236363 0.500000 0.000000 Mn\n0.000000 0.099429 0.151208 Mn\n0.000000 0.900571 0.848792 Mn\n0.000000 0.400571 0.651208 Mn\n0.000000 0.599429 0.348792 Mn\n0.269433 0.104168 0.302296 O\n0.730567 0.895832 0.697704 O\n0.269433 0.895832 0.697704 O\n0.730567 0.395832 0.802296 O\n0.730567 0.104168 0.302296 O\n0.269433 0.604168 0.197704 O\n0.730567 0.604168 0.197704 O\n0.269433 0.395832 0.802296 O\n0.258341 0.000000 0.000000 O\n0.741659 0.000000 0.000000 O\n0.741659 0.500000 0.500000 O\n0.258341 0.500000 0.500000 O\n",
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{
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{
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{
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{
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"structure_string": "Sr8 Ca1 Cu4 Re3 O24\n1.0\n8.078869 0.000000 0.000000\n0.000000 8.078869 0.000000\n0.000000 0.000000 8.078869\nSr Ca Cu Re O\n8 1 4 3 24\ndirect\n0.729535 0.270465 0.270465 Sr\n0.270465 0.270465 0.729535 Sr\n0.270465 0.270465 0.270465 Sr\n0.729535 0.729535 0.729535 Sr\n0.270465 0.729535 0.729535 Sr\n0.729535 0.270465 0.729535 Sr\n0.270465 0.729535 0.270465 Sr\n0.729535 0.729535 0.270465 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.000000 0.500000 0.000000 Re\n0.763433 0.000000 0.500000 O\n0.763433 0.500000 0.000000 O\n0.500000 0.000000 0.763433 O\n0.000000 0.763433 0.500000 O\n0.500000 0.000000 0.236567 O\n0.000000 0.236567 0.500000 O\n0.500000 0.763433 0.000000 O\n0.500000 0.236567 0.000000 O\n0.000000 0.500000 0.236567 O\n0.000000 0.500000 0.763433 O\n0.236567 0.000000 0.500000 O\n0.236567 0.500000 0.000000 O\n0.753631 0.500000 0.500000 O\n0.500000 0.753631 0.500000 O\n0.500000 0.246369 0.500000 O\n0.500000 0.500000 0.246369 O\n0.270037 0.000000 0.000000 O\n0.000000 0.000000 0.729963 O\n0.000000 0.000000 0.270037 O\n0.000000 0.270037 0.000000 O\n0.000000 0.729963 0.000000 O\n0.729963 0.000000 0.000000 O\n0.246369 0.500000 0.500000 O\n0.500000 0.500000 0.753631 O\n",
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}