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{
"id": "mp-1101386",
"created_at": "2022-09-04T14:44:11.664391Z",
"structure_string": "Sn12 P12 O42\n1.0\n5.385555 10.509044 0.000000\n-5.385555 10.509044 0.000000\n0.000000 2.362813 9.143878\nSn P O\n12 12 42\ndirect\n0.831770 0.174065 0.490551 Sn\n0.827577 0.499996 0.333939 Sn\n0.502002 0.846512 0.301131 Sn\n0.153488 0.497998 0.198869 Sn\n0.500004 0.172423 0.166061 Sn\n0.825935 0.168230 0.009449 Sn\n0.174065 0.831770 0.990551 Sn\n0.499996 0.827577 0.833939 Sn\n0.846512 0.502002 0.801131 Sn\n0.497998 0.153488 0.698869 Sn\n0.172423 0.500004 0.666061 Sn\n0.168230 0.825935 0.509449 Sn\n0.256315 0.225102 0.483938 P\n0.428076 0.432925 0.351677 P\n0.896620 0.911987 0.317404 P\n0.088013 0.103380 0.182596 P\n0.567075 0.571924 0.148323 P\n0.774898 0.743685 0.016062 P\n0.225102 0.256315 0.983938 P\n0.432925 0.428076 0.851677 P\n0.911987 0.896620 0.817404 P\n0.103380 0.088013 0.682596 P\n0.571924 0.567075 0.648323 P\n0.743685 0.774898 0.516062 P\n0.298045 0.524241 0.455551 O\n0.558729 0.308833 0.413856 O\n0.947720 0.956839 0.422052 O\n0.796106 0.871988 0.429000 O\n0.709375 0.727440 0.398006 O\n0.137020 0.356706 0.405008 O\n0.389051 0.129367 0.387784 O\n0.452489 0.547511 0.250000 O\n0.378896 0.385583 0.245938 O\n0.019092 0.788080 0.242478 O\n0.795889 0.043862 0.220674 O\n0.956138 0.204111 0.279326 O\n0.211920 0.980908 0.257522 O\n0.614417 0.621104 0.254062 O\n0.870633 0.610949 0.112216 O\n0.643294 0.862980 0.094992 O\n0.272560 0.290625 0.101994 O\n0.524241 0.298045 0.955551 O\n0.128012 0.203894 0.071000 O\n0.043161 0.052280 0.077948 O\n0.308833 0.558729 0.913856 O\n0.691167 0.441271 0.086144 O\n0.956839 0.947720 0.922052 O\n0.871988 0.796106 0.929000 O\n0.475759 0.701955 0.044449 O\n0.727440 0.709375 0.898006 O\n0.356706 0.137020 0.905008 O\n0.129367 0.389051 0.887784 O\n0.547511 0.452490 0.750000 O\n0.385583 0.378896 0.745938 O\n0.788080 0.019092 0.742478 O\n0.043862 0.795889 0.720674 O\n0.204111 0.956138 0.779326 O\n0.980908 0.211920 0.757522 O\n0.621104 0.614417 0.754062 O\n0.610949 0.870633 0.612216 O\n0.862980 0.643294 0.594992 O\n0.290625 0.272560 0.601994 O\n0.203894 0.128012 0.571000 O\n0.052280 0.043161 0.577948 O\n0.441271 0.691167 0.586144 O\n0.701955 0.475759 0.544449 O\n",
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"density_atomic": 0.06376609782096915,
"volume": 1035.0327565174648,
"volume_molar": 9.44411053175603,
"formula_full": "Sn12 P12 O42",
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"updated_at": "2021-11-28T01:36:28.195000Z",
"spacegroup": 15
},
{
"id": "mp-776365",
"created_at": "2022-09-04T14:44:11.676998Z",
"structure_string": "Li9 Mn21 O40\n1.0\n6.049451 0.000000 0.000000\n-0.415103 6.036602 0.000000\n-2.697991 -3.014051 20.687567\nLi Mn O\n9 21 40\ndirect\n0.270770 0.030133 0.048535 Li\n0.881591 0.616780 0.252743 Li\n0.926398 0.175027 0.351588 Li\n0.466088 0.231636 0.451853 Li\n0.538912 0.764454 0.550756 Li\n0.661501 0.436564 0.848757 Li\n0.064422 0.837323 0.650199 Li\n0.135797 0.362445 0.749584 Li\n0.735192 0.963328 0.947923 Li\n0.994018 0.499196 0.995506 Mn\n0.093992 0.100832 0.201685 Mn\n0.498715 0.504611 0.998114 Mn\n0.807153 0.801273 0.100529 Mn\n0.802488 0.289989 0.096610 Mn\n0.603357 0.107149 0.200973 Mn\n0.321378 0.584669 0.149633 Mn\n0.205893 0.695024 0.403109 Mn\n0.396163 0.908051 0.304312 Mn\n0.599783 0.599971 0.699622 Mn\n0.300315 0.299279 0.600361 Mn\n0.705647 0.691926 0.400080 Mn\n0.000257 0.000643 0.499893 Mn\n0.393931 0.403663 0.302250 Mn\n0.800130 0.299449 0.600458 Mn\n0.599419 0.099470 0.699796 Mn\n0.001049 0.500320 0.501655 Mn\n0.198717 0.698730 0.897761 Mn\n0.399587 0.898608 0.798957 Mn\n0.900065 0.899521 0.799083 Mn\n0.201080 0.198991 0.898554 Mn\n0.044708 0.038428 0.108718 O\n0.766475 0.714306 0.002899 O\n0.571600 0.063482 0.106642 O\n0.761641 0.268096 0.001225 O\n0.028937 0.529251 0.090015 O\n0.158800 0.164902 0.294977 O\n0.569878 0.559579 0.094049 O\n0.861814 0.864769 0.197486 O\n0.864768 0.312604 0.195450 O\n0.340692 0.892237 0.207531 O\n0.186445 0.642842 0.308036 O\n0.606557 0.168563 0.297952 O\n0.631294 0.638430 0.306450 O\n0.338423 0.342673 0.208427 O\n0.972928 0.908887 0.404318 O\n0.213644 0.266996 0.505710 O\n0.567245 0.512026 0.604801 O\n0.030502 0.534152 0.594829 O\n0.436365 0.928048 0.397685 O\n0.768716 0.268418 0.506437 O\n0.973810 0.465181 0.408535 O\n0.569878 0.066101 0.605882 O\n0.234959 0.732223 0.495746 O\n0.632679 0.686357 0.794063 O\n0.033002 0.087034 0.595235 O\n0.435994 0.479327 0.396757 O\n0.788326 0.733842 0.495164 O\n0.386483 0.332233 0.694805 O\n0.168719 0.665108 0.804137 O\n0.629663 0.132808 0.793265 O\n0.832490 0.331551 0.693931 O\n0.367056 0.867620 0.705080 O\n0.411736 0.466581 0.902811 O\n0.812876 0.867545 0.704427 O\n0.167270 0.111241 0.803676 O\n0.432161 0.929645 0.892375 O\n0.227152 0.732981 0.990996 O\n0.965073 0.467228 0.902601 O\n0.231782 0.288057 0.993174 O\n0.986425 0.932058 0.893456 O\n",
"nsites": 70,
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"elements": [
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],
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"density": 4.079837130798504,
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"volume": 755.4712198283992,
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"formula_full": "Li9 Mn21 O40",
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"formula_anonymous": "A9B21C40",
"energy": -552.10152782,
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"spacegroup": 1
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{
"id": "mp-1098339",
"created_at": "2022-09-04T14:44:11.679777Z",
"structure_string": "Mg30 Cu1 Si1 O32\n1.0\n8.541745 0.000000 0.000000\n0.000000 8.541745 0.000000\n0.000000 0.000000 8.552280\nMg Cu Si O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245052 0.245052 0.000000 Mg\n0.245052 0.754948 0.000000 Mg\n0.754948 0.245052 0.000000 Mg\n0.754948 0.754948 0.000000 Mg\n0.248474 0.248474 0.500000 Mg\n0.248474 0.751526 0.500000 Mg\n0.751526 0.248474 0.500000 Mg\n0.751526 0.751526 0.500000 Mg\n0.000000 0.246608 0.248134 Mg\n0.000000 0.753392 0.248134 Mg\n0.500000 0.248021 0.251028 Mg\n0.500000 0.751979 0.251028 Mg\n0.000000 0.246608 0.751866 Mg\n0.000000 0.753392 0.751866 Mg\n0.500000 0.248021 0.748972 Mg\n0.500000 0.751979 0.748972 Mg\n0.246608 0.000000 0.248134 Mg\n0.248021 0.500000 0.251028 Mg\n0.753392 0.000000 0.248134 Mg\n0.751979 0.500000 0.251028 Mg\n0.246608 0.000000 0.751866 Mg\n0.248021 0.500000 0.748972 Mg\n0.753392 0.000000 0.751866 Mg\n0.751979 0.500000 0.748972 Mg\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.262260 O\n0.000000 0.500000 0.248668 O\n0.500000 0.000000 0.248668 O\n0.500000 0.500000 0.224559 O\n0.000000 0.000000 0.737740 O\n0.000000 0.500000 0.751332 O\n0.500000 0.000000 0.751332 O\n0.500000 0.500000 0.775441 O\n0.251184 0.251184 0.248947 O\n0.251184 0.748816 0.248947 O\n0.748816 0.251184 0.248947 O\n0.748816 0.748816 0.248947 O\n0.251184 0.251184 0.751053 O\n0.251184 0.748816 0.751053 O\n0.748816 0.251184 0.751053 O\n0.748816 0.748816 0.751053 O\n0.000000 0.268433 0.000000 O\n0.000000 0.731567 0.000000 O\n0.500000 0.281579 0.000000 O\n0.500000 0.718421 0.000000 O\n0.000000 0.253174 0.500000 O\n0.000000 0.746826 0.500000 O\n0.500000 0.254914 0.500000 O\n0.500000 0.745086 0.500000 O\n0.268433 0.000000 0.000000 O\n0.281579 0.500000 0.000000 O\n0.731567 0.000000 0.000000 O\n0.718421 0.500000 0.000000 O\n0.253174 0.000000 0.500000 O\n0.254914 0.500000 0.500000 O\n0.746826 0.000000 0.500000 O\n0.745086 0.500000 0.500000 O\n",
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"formula_full": "Mg30 Cu1 Si1 O32",
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"spacegroup": 123
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{
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"created_at": "2022-09-04T14:44:11.682665Z",
"structure_string": "Tb4 Se3 N2\n1.0\n1.976445 6.700628 0.000000\n-1.976445 6.700628 0.000000\n0.000000 6.631663 7.973129\nTb Se N\n4 3 2\ndirect\n0.442253 0.442253 0.848983 Tb\n0.557747 0.557747 0.151017 Tb\n0.755949 0.755949 0.360630 Tb\n0.244051 0.244051 0.639370 Tb\n0.834773 0.834773 0.771862 Se\n0.000000 0.000000 0.000000 Se\n0.165227 0.165227 0.228138 Se\n0.351153 0.351153 0.362233 N\n0.648847 0.648847 0.637768 N\n",
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{
"id": "mp-1518381",
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"structure_string": "Sr2 Ca2 Nd2 Sb2 O12\n1.0\n5.850359 0.003961 -0.019493\n-0.005150 5.996537 -0.005064\n-0.042711 -0.019042 8.384883\nSr Ca Nd Sb O\n2 2 2 2 12\ndirect\n0.510606 0.546669 0.249834 Sr\n0.489394 0.453331 0.750166 Sr\n0.986509 0.046545 0.253212 Ca\n0.013491 0.953455 0.746788 Ca\n0.000000 0.500000 0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.221246 0.182141 0.938206 O\n0.279758 0.685148 0.545634 O\n0.778754 0.817859 0.061794 O\n0.720242 0.314852 0.454366 O\n0.322288 0.720812 0.945547 O\n0.173854 0.217657 0.561333 O\n0.677712 0.279188 0.054453 O\n0.826146 0.782343 0.438667 O\n0.384169 0.970146 0.228119 O\n0.093758 0.445062 0.270950 O\n0.615831 0.029854 0.771881 O\n0.906242 0.554938 0.729050 O\n",
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{
"id": "mp-1074637",
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"structure_string": "Mg8 Si4\n1.0\n3.069305 5.041789 0.000000\n-3.069305 5.041789 0.000000\n0.000000 0.166603 7.264555\nMg Si\n8 4\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.175478 0.666942 0.823209 Mg\n0.824522 0.333058 0.176791 Mg\n0.333058 0.824522 0.176791 Mg\n0.666942 0.175478 0.823209 Mg\n0.165304 0.165304 0.840197 Mg\n0.834696 0.834696 0.159803 Mg\n0.332425 0.332425 0.168132 Si\n0.667575 0.667575 0.831868 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n",
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{
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"structure_string": "Ti8 Cu4 S16\n1.0\n11.771998 -3.517002 0.000000\n11.771998 3.517002 0.000000\n10.721258 0.000000 6.000322\nTi Cu S\n8 4 16\ndirect\n0.418391 0.917416 0.917416 Ti\n0.082584 0.082584 0.581609 Ti\n0.500000 0.500000 0.500000 Ti\n0.917416 0.917416 0.418391 Ti\n0.082584 0.581609 0.082584 Ti\n0.581609 0.082584 0.082584 Ti\n0.917416 0.418391 0.917416 Ti\n0.000000 0.000000 0.000000 Ti\n0.187871 0.187871 0.187871 Cu\n0.353605 0.353605 0.353605 Cu\n0.646395 0.646395 0.646395 Cu\n0.812129 0.812129 0.812129 Cu\n0.384828 0.384828 0.862007 S\n0.201516 0.201516 0.723965 S\n0.798484 0.798484 0.276035 S\n0.876492 0.876492 0.876492 S\n0.615172 0.137993 0.615172 S\n0.137993 0.615172 0.615172 S\n0.276035 0.798484 0.798484 S\n0.798484 0.276035 0.798484 S\n0.862007 0.384828 0.384828 S\n0.201516 0.723965 0.201516 S\n0.723965 0.201516 0.201516 S\n0.615172 0.615172 0.137993 S\n0.288548 0.288548 0.288548 S\n0.711452 0.711452 0.711452 S\n0.384828 0.862007 0.384828 S\n0.123508 0.123508 0.123508 S\n",
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{
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