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{
"id": "mp-766596",
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"formula_full": "Ti8 Si16 O48",
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{
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"structure_string": "Er4 Cr4 O12\n1.0\n5.267504 0.000000 0.000000\n0.000000 5.591760 0.000000\n0.000000 0.000000 7.621174\nEr Cr O\n4 4 12\ndirect\n0.020843 0.929910 0.750000 Er\n0.520843 0.570090 0.250000 Er\n0.479157 0.429910 0.750000 Er\n0.979157 0.070090 0.250000 Er\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.690475 0.304585 0.439489 O\n0.190475 0.195415 0.560511 O\n0.809525 0.804585 0.060511 O\n0.309525 0.695415 0.939489 O\n0.309525 0.695415 0.560511 O\n0.809525 0.804585 0.439489 O\n0.190475 0.195415 0.939489 O\n0.690475 0.304585 0.060511 O\n0.118661 0.455312 0.250000 O\n0.618661 0.044688 0.750000 O\n0.381339 0.955312 0.250000 O\n0.881339 0.544688 0.750000 O\n",
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{
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"structure_string": "Ba4 Na2 Cu6 O12\n1.0\n0.000000 5.758036 7.312142\n4.251389 0.000000 7.312142\n4.251389 5.758036 0.000000\nBa Na Cu O\n4 2 6 12\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.768754 0.231246 0.768754 Ba\n0.231246 0.768754 0.231246 Ba\n0.330549 0.330549 0.669451 Na\n0.669451 0.669451 0.330549 Na\n0.300022 0.996827 0.699978 Cu\n0.003173 0.699978 0.996827 Cu\n0.996827 0.300022 0.003173 Cu\n0.699978 0.003173 0.300022 Cu\n0.690129 0.309871 0.309871 Cu\n0.309871 0.690129 0.690129 Cu\n0.683552 0.501834 0.092345 O\n0.722269 0.092345 0.501834 O\n0.092345 0.722269 0.683552 O\n0.501834 0.683552 0.722269 O\n0.316448 0.498166 0.907655 O\n0.277731 0.907655 0.498166 O\n0.305157 0.071602 0.928398 O\n0.498166 0.316448 0.277731 O\n0.071602 0.305157 0.694843 O\n0.928398 0.694843 0.305157 O\n0.694843 0.928398 0.071602 O\n0.907655 0.277731 0.316448 O\n",
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{
"id": "mp-1087496",
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"structure_string": "Np2 Cu2 P2 O2\n1.0\n3.769351 0.000000 0.000000\n0.000000 3.769351 0.000000\n0.000000 0.000000 8.190255\nNp Cu P O\n2 2 2 2\ndirect\n0.000000 0.500000 0.340218 Np\n0.500000 0.000000 0.659782 Np\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.823685 P\n0.500000 0.000000 0.176315 P\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Tm16 Mg8 S32\n1.0\n12.498700 0.000000 0.000000\n0.000000 7.452552 0.000000\n0.000000 0.000000 12.694889\nTm Mg S\n16 8 32\ndirect\n0.109150 0.882515 0.685934 Tm\n0.890850 0.117485 0.185934 Tm\n0.390850 0.882515 0.185934 Tm\n0.609150 0.117485 0.685934 Tm\n0.127970 0.381318 0.326334 Tm\n0.872030 0.618682 0.826334 Tm\n0.372030 0.381318 0.826334 Tm\n0.627970 0.618682 0.326334 Tm\n0.133569 0.629018 0.991520 Tm\n0.866431 0.370982 0.491520 Tm\n0.366431 0.629018 0.491520 Tm\n0.633569 0.370982 0.991520 Tm\n0.133666 0.129125 0.990596 Tm\n0.866334 0.870875 0.490596 Tm\n0.366334 0.129125 0.490596 Tm\n0.633666 0.870875 0.990596 Tm\n0.110017 0.380803 0.689978 Mg\n0.889983 0.619197 0.189978 Mg\n0.389983 0.380803 0.189978 Mg\n0.610017 0.619197 0.689978 Mg\n0.126083 0.878051 0.321889 Mg\n0.873917 0.121949 0.821889 Mg\n0.373917 0.878051 0.821889 Mg\n0.626083 0.121949 0.321889 Mg\n0.013546 0.876788 0.877062 S\n0.986454 0.123212 0.377062 S\n0.486454 0.876788 0.377062 S\n0.513546 0.123212 0.877062 S\n0.033682 0.376181 0.131140 S\n0.966318 0.623819 0.631140 S\n0.466318 0.376181 0.631140 S\n0.533682 0.623819 0.131140 S\n0.020831 0.374354 0.870389 S\n0.979169 0.625646 0.370389 S\n0.479169 0.374354 0.370389 S\n0.520831 0.625646 0.870389 S\n0.041354 0.873855 0.136342 S\n0.958646 0.126145 0.636342 S\n0.458646 0.873855 0.636342 S\n0.541354 0.126145 0.136342 S\n0.213423 0.879847 0.503946 S\n0.786577 0.120153 0.003946 S\n0.286577 0.879847 0.003946 S\n0.713423 0.120153 0.503946 S\n0.213978 0.379659 0.517947 S\n0.786022 0.620341 0.017947 S\n0.286022 0.379659 0.017947 S\n0.713978 0.620341 0.517947 S\n0.231528 0.129494 0.776664 S\n0.768472 0.870506 0.276664 S\n0.268472 0.129494 0.276664 S\n0.731528 0.870506 0.776664 S\n0.231924 0.632222 0.777260 S\n0.768076 0.367778 0.277260 S\n0.268076 0.632222 0.277260 S\n0.731924 0.367778 0.777260 S\n",
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{
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{
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{
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"structure_string": "Nd3 Ga6 Co9\n1.0\n4.481890 -7.762860 0.000000\n4.481890 7.762860 0.000000\n0.000000 0.000000 3.979186\nNd Ga Co\n3 6 9\ndirect\n0.333333 0.666667 0.000000 Nd\n0.000000 0.000000 0.000000 Nd\n0.666667 0.333333 0.000000 Nd\n0.173821 0.826179 0.500000 Ga\n0.173821 0.347642 0.500000 Ga\n0.652358 0.826179 0.500000 Ga\n0.826179 0.173821 0.500000 Ga\n0.347642 0.173821 0.500000 Ga\n0.826179 0.652358 0.500000 Ga\n0.343941 0.000000 0.000000 Co\n0.000000 0.343941 0.000000 Co\n0.656059 0.656059 0.000000 Co\n0.000000 0.656059 0.000000 Co\n0.343941 0.343941 0.000000 Co\n0.656059 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n",
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"elements": [
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"density": 8.284782190867544,
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"updated_at": "2021-11-28T01:38:13.567000Z",
"spacegroup": 191
},
{
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"structure_string": "Li4 V2 Cr2 O8\n1.0\n2.231494 4.792137 -0.000068\n0.000050 -0.000106 5.753740\n5.285372 -0.090895 0.000048\nLi V Cr O\n4 2 2 8\ndirect\n0.499984 0.250008 0.000011 Li\n0.000021 0.749988 0.499994 Li\n0.499978 0.002234 0.500018 Li\n0.000026 0.497761 0.999983 Li\n0.000076 0.997738 0.999946 V\n0.499913 0.502256 0.500048 V\n0.500135 0.750038 0.000010 Cr\n0.999850 0.249982 0.499978 Cr\n0.770200 0.249996 0.270218 O\n0.269752 0.750001 0.769732 O\n0.229739 0.249997 0.729742 O\n0.730321 0.750003 0.230318 O\n0.235133 0.999766 0.235152 O\n0.735167 0.500234 0.735150 O\n0.264842 0.500234 0.264855 O\n0.764862 0.999763 0.764846 O\n",
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],
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"formula_full": "Li4 V2 Cr2 O8",
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},
{
"id": "mp-768898",
"created_at": "2022-09-04T14:47:32.601436Z",
"structure_string": "Li4 Mn8 S12 O48\n1.0\n8.808671 0.000000 0.000000\n0.000000 8.472227 0.000000\n0.000000 8.117603 12.490095\nLi Mn S O\n4 8 12 48\ndirect\n0.785278 0.983921 0.321418 Li\n0.285278 0.016079 0.178582 Li\n0.714722 0.983921 0.821418 Li\n0.214722 0.016079 0.678582 Li\n0.537413 0.365732 0.885409 Mn\n0.959807 0.144386 0.107954 Mn\n0.037413 0.634268 0.614591 Mn\n0.459807 0.855614 0.392046 Mn\n0.540193 0.144386 0.607954 Mn\n0.962587 0.365732 0.385409 Mn\n0.040193 0.855614 0.892046 Mn\n0.462587 0.634268 0.114591 Mn\n0.254200 0.454848 0.005570 S\n0.379108 0.747692 0.649274 S\n0.107697 0.039849 0.352156 S\n0.607697 0.960151 0.147844 S\n0.879108 0.252308 0.850726 S\n0.754200 0.545152 0.494430 S\n0.245800 0.454848 0.505570 S\n0.120892 0.747692 0.149274 S\n0.392303 0.039849 0.852156 S\n0.892303 0.960151 0.647844 S\n0.620892 0.252308 0.350726 S\n0.745800 0.545152 0.994430 S\n0.863369 0.405469 0.057208 O\n0.879936 0.807855 0.626403 O\n0.593039 0.106571 0.324515 O\n0.686786 0.526327 0.906196 O\n0.377477 0.480423 0.930709 O\n0.209233 0.711837 0.670672 O\n0.408701 0.830088 0.535393 O\n0.989273 0.091805 0.268826 O\n0.191914 0.259779 0.060435 O\n0.256951 0.022392 0.310611 O\n0.065211 0.859474 0.449100 O\n0.469408 0.579104 0.717107 O\n0.969408 0.420896 0.782893 O\n0.565211 0.140526 0.050900 O\n0.756951 0.977608 0.189389 O\n0.691914 0.740221 0.439565 O\n0.908701 0.169912 0.964607 O\n0.489273 0.908195 0.231174 O\n0.709233 0.288163 0.829328 O\n0.877477 0.519577 0.569291 O\n0.186786 0.473673 0.593804 O\n0.379936 0.192145 0.873597 O\n0.093039 0.893429 0.175485 O\n0.363369 0.594531 0.442792 O\n0.636631 0.405469 0.557208 O\n0.906961 0.106571 0.824515 O\n0.620064 0.807855 0.126403 O\n0.813214 0.526327 0.406196 O\n0.122523 0.480423 0.430709 O\n0.290767 0.711837 0.170672 O\n0.510727 0.091805 0.768826 O\n0.091299 0.830088 0.035393 O\n0.308086 0.259779 0.560435 O\n0.243049 0.022392 0.810611 O\n0.434789 0.859474 0.949100 O\n0.030592 0.579104 0.217107 O\n0.530592 0.420896 0.282893 O\n0.934789 0.140526 0.550900 O\n0.743049 0.977608 0.689389 O\n0.808086 0.740221 0.939565 O\n0.010727 0.908195 0.731174 O\n0.591299 0.169912 0.464607 O\n0.790767 0.288163 0.329328 O\n0.622523 0.519577 0.069291 O\n0.313214 0.473673 0.093804 O\n0.406961 0.893429 0.675485 O\n0.120064 0.192145 0.373597 O\n0.136631 0.594531 0.942792 O\n",
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"formula_full": "Li4 Mn8 S12 O48",
"formula_reduced": "LiMn2(SO4)3",
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}
]
}