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{
"id": "mp-560944",
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"structure_string": "Cs8 Ba2 P12 O36\n1.0\n5.873034 -10.172394 0.000000\n5.873034 10.172394 0.000000\n0.000000 0.000000 9.264908\nCs Ba P O\n8 2 12 36\ndirect\n0.007585 0.236934 0.009178 Cs\n0.236934 0.007585 0.509178 Cs\n0.992415 0.229350 0.509178 Cs\n0.763066 0.770650 0.009178 Cs\n0.770650 0.763066 0.509178 Cs\n0.229350 0.992415 0.009178 Cs\n0.666667 0.333333 0.749832 Cs\n0.333333 0.666667 0.249832 Cs\n0.333333 0.666667 0.759366 Ba\n0.666667 0.333333 0.259366 Ba\n0.544962 0.996610 0.494349 P\n0.285719 0.308793 0.746256 P\n0.455038 0.451647 0.994349 P\n0.308793 0.285719 0.246256 P\n0.996610 0.544962 0.994349 P\n0.691207 0.976926 0.746256 P\n0.714281 0.023074 0.246256 P\n0.003390 0.548353 0.494349 P\n0.023074 0.714281 0.746256 P\n0.451647 0.455038 0.494349 P\n0.548353 0.003390 0.994349 P\n0.976926 0.691207 0.246256 P\n0.675824 0.022897 0.584816 O\n0.022897 0.675824 0.084816 O\n0.952467 0.576910 0.839194 O\n0.375557 0.423090 0.339194 O\n0.347073 0.324176 0.584816 O\n0.324176 0.347073 0.084816 O\n0.576910 0.952467 0.339194 O\n0.576779 0.455001 0.049128 O\n0.423221 0.878222 0.549128 O\n0.953728 0.789779 0.774562 O\n0.977103 0.652927 0.584816 O\n0.125932 0.548902 0.980731 O\n0.121778 0.544999 0.549128 O\n0.789779 0.953728 0.274562 O\n0.163949 0.210221 0.274562 O\n0.874068 0.422970 0.480731 O\n0.388989 0.219417 0.261987 O\n0.652927 0.977103 0.084816 O\n0.451098 0.577030 0.980731 O\n0.878222 0.423221 0.049128 O\n0.577030 0.451098 0.480731 O\n0.455001 0.576779 0.549128 O\n0.210221 0.163949 0.774562 O\n0.047533 0.624443 0.339194 O\n0.611011 0.830428 0.761987 O\n0.548902 0.125932 0.480731 O\n0.544999 0.121778 0.049128 O\n0.780583 0.169572 0.261987 O\n0.169572 0.780583 0.761987 O\n0.624443 0.047533 0.839194 O\n0.830428 0.611011 0.261987 O\n0.422970 0.874068 0.980731 O\n0.423090 0.375557 0.839194 O\n0.219417 0.388989 0.761987 O\n0.046272 0.836051 0.274562 O\n0.836051 0.046272 0.774562 O\n",
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{
"id": "mp-768147",
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"structure_string": "Dy2 Cl6 O24\n1.0\n4.643571 -8.042901 0.000000\n4.643571 8.042901 0.000000\n0.000000 0.000000 5.733305\nDy Cl O\n2 6 24\ndirect\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n0.090662 0.708213 0.250000 Cl\n0.291787 0.382449 0.250000 Cl\n0.617551 0.909338 0.250000 Cl\n0.382449 0.090662 0.750000 Cl\n0.708213 0.617551 0.750000 Cl\n0.909338 0.291787 0.750000 Cl\n0.019937 0.812410 0.250000 O\n0.034548 0.469678 0.750000 O\n0.197206 0.741973 0.043713 O\n0.197206 0.741973 0.456287 O\n0.435130 0.965452 0.750000 O\n0.258027 0.455233 0.456287 O\n0.258027 0.455233 0.043713 O\n0.187590 0.207528 0.250000 O\n0.544767 0.802794 0.043713 O\n0.544767 0.802794 0.456287 O\n0.207528 0.019937 0.750000 O\n0.469678 0.435130 0.250000 O\n0.530322 0.564870 0.750000 O\n0.792472 0.980063 0.250000 O\n0.455233 0.197206 0.543713 O\n0.455233 0.197206 0.956287 O\n0.812410 0.792472 0.750000 O\n0.741973 0.544767 0.543713 O\n0.741973 0.544767 0.956287 O\n0.564870 0.034548 0.250000 O\n0.802794 0.258027 0.956287 O\n0.802794 0.258027 0.543713 O\n0.965452 0.530322 0.250000 O\n0.980063 0.187590 0.750000 O\n",
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{
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"structure_string": "Dy3 Mg2 Mn1 S8\n1.0\n6.769160 -0.011788 3.913939\n2.251752 6.242532 3.903156\n0.005277 -0.009633 7.818741\nDy Mg Mn S\n3 2 1 8\ndirect\n0.499969 0.500053 0.500011 Dy\n0.499967 0.500025 0.999969 Dy\n0.999991 0.499992 0.500010 Dy\n0.875204 0.874176 0.875294 Mg\n0.124849 0.125777 0.124711 Mg\n0.500012 0.000002 0.500004 Mn\n0.733439 0.764348 0.733525 S\n0.267878 0.234027 0.730102 S\n0.254687 0.736099 0.254767 S\n0.729918 0.233696 0.268082 S\n0.745296 0.263879 0.745229 S\n0.270083 0.766281 0.731925 S\n0.266568 0.235652 0.266486 S\n0.732143 0.765989 0.269887 S\n",
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{
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"structure_string": "Li1 Sb1 Au1\n1.0\n0.000000 3.222481 3.222481\n3.222481 0.000000 3.222481\n3.222481 3.222481 0.000000\nLi Sb Au\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Sb\n0.500000 0.500000 0.500000 Au\n",
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{
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"structure_string": "Mn4 F10\n1.0\n2.653985 5.478664 0.000000\n-2.653985 5.478664 0.000000\n0.000000 3.053461 7.371878\nMn F\n4 10\ndirect\n0.403678 0.360483 0.703878 Mn\n0.360483 0.403678 0.203878 Mn\n0.639517 0.596322 0.796122 Mn\n0.596322 0.639517 0.296122 Mn\n0.563968 0.291411 0.429901 F\n0.452976 0.990656 0.811489 F\n0.990656 0.452976 0.311489 F\n0.291411 0.563968 0.929901 F\n0.776250 0.223750 0.750000 F\n0.708589 0.436032 0.070099 F\n0.009344 0.547024 0.688511 F\n0.547024 0.009344 0.188511 F\n0.436032 0.708589 0.570099 F\n0.223750 0.776250 0.250000 F\n",
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{
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"structure_string": "Zr6 Co2 O1\n1.0\n1.613910 5.639452 0.000000\n-1.613910 5.639452 0.000000\n0.000000 0.090472 9.357830\nZr Co O\n6 2 1\ndirect\n0.086276 0.086276 0.733275 Zr\n0.916446 0.916446 0.253682 Zr\n0.632413 0.632413 0.065728 Zr\n0.357449 0.357449 0.943359 Zr\n0.633457 0.633457 0.442047 Zr\n0.365076 0.365076 0.550942 Zr\n0.781678 0.781678 0.742209 Co\n0.229554 0.229554 0.253003 Co\n0.532651 0.532651 0.876756 O\n",
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{
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"structure_string": "K8 In4 Si16 O42\n1.0\n11.667051 0.000000 0.000000\n0.000000 8.540302 0.000000\n0.000000 8.493037 10.631586\nK In Si O\n8 4 16 42\ndirect\n0.357801 0.220521 0.795367 K\n0.467525 0.802109 0.691723 K\n0.642199 0.779479 0.204633 K\n0.857801 0.779479 0.704633 K\n0.032475 0.802109 0.191723 K\n0.967525 0.197891 0.808277 K\n0.532475 0.197891 0.308277 K\n0.142199 0.220521 0.295367 K\n0.666179 0.262199 0.539930 In\n0.833821 0.262199 0.039930 In\n0.166179 0.737801 0.960070 In\n0.333821 0.737801 0.460070 In\n0.457119 0.686330 0.995565 Si\n0.542881 0.313670 0.004435 Si\n0.326546 0.615651 0.211344 Si\n0.957119 0.313670 0.504435 Si\n0.368036 0.296188 0.497163 Si\n0.337035 0.024698 0.164244 Si\n0.662965 0.975302 0.835756 Si\n0.837035 0.975302 0.335756 Si\n0.131964 0.296188 0.997163 Si\n0.173454 0.615651 0.711344 Si\n0.826546 0.384349 0.288656 Si\n0.631964 0.703812 0.502837 Si\n0.673454 0.384349 0.788656 Si\n0.868036 0.703812 0.002837 Si\n0.042881 0.686330 0.495565 Si\n0.162965 0.024698 0.664244 Si\n0.063963 0.154505 0.555133 O\n0.850465 0.561305 0.964351 O\n0.860058 0.212903 0.273267 O\n0.438327 0.597861 0.143052 O\n0.847312 0.965271 0.221621 O\n0.713357 0.907794 0.408484 O\n0.350465 0.438695 0.535649 O\n0.995807 0.786051 0.991748 O\n0.938327 0.402139 0.356948 O\n0.061673 0.597861 0.643052 O\n0.149535 0.438695 0.035649 O\n0.360058 0.787097 0.226733 O\n0.791739 0.340343 0.861201 O\n0.561673 0.402139 0.856948 O\n0.153962 0.795447 0.409119 O\n0.652688 0.965271 0.721621 O\n0.504193 0.786051 0.491748 O\n0.495807 0.213949 0.508252 O\n0.208261 0.659657 0.138799 O\n0.846038 0.204553 0.590881 O\n0.213357 0.092206 0.091516 O\n0.139942 0.787097 0.726733 O\n0.818160 0.600256 0.146837 O\n0.563963 0.845495 0.944867 O\n0.346038 0.795447 0.909119 O\n0.291739 0.659657 0.638799 O\n0.708261 0.340343 0.361201 O\n0.004193 0.213949 0.008252 O\n0.152688 0.034729 0.778379 O\n0.286643 0.092206 0.591516 O\n0.500000 0.500000 0.000000 O\n0.936037 0.845495 0.444867 O\n0.318160 0.399744 0.353163 O\n0.681840 0.600256 0.646837 O\n0.786643 0.907794 0.908484 O\n0.347312 0.034729 0.278379 O\n0.181840 0.399744 0.853163 O\n0.639942 0.212903 0.773267 O\n0.653962 0.204553 0.090881 O\n0.649535 0.561305 0.464351 O\n0.436037 0.154505 0.055133 O\n0.000000 0.500000 0.500000 O\n",
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{
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{
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"structure_string": "Zn10 S10\n1.0\n31.490471 -1.929692 0.000000\n31.490471 1.929692 0.000000\n31.372222 0.000000 3.340232\nZn S\n10 10\ndirect\n0.366913 0.366913 0.366913 Zn\n0.066915 0.066915 0.066915 Zn\n0.766916 0.766916 0.766916 Zn\n0.133585 0.133585 0.133585 Zn\n0.500247 0.500247 0.500247 Zn\n0.200247 0.200247 0.200247 Zn\n0.900241 0.900241 0.900241 Zn\n0.266933 0.266933 0.266933 Zn\n0.633580 0.633580 0.633580 Zn\n0.000225 0.000225 0.000225 Zn\n0.341890 0.341890 0.341890 S\n0.041944 0.041944 0.041944 S\n0.741898 0.741898 0.741898 S\n0.108613 0.108613 0.108613 S\n0.475232 0.475232 0.475232 S\n0.175277 0.175277 0.175277 S\n0.875229 0.875229 0.875229 S\n0.241949 0.241949 0.241949 S\n0.608591 0.608591 0.608591 S\n0.975243 0.975243 0.975243 S\n",
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"elements": [
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],
"chemical_system": "S-Zn",
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"volume_molar": 12.223474967766878,
"formula_full": "Zn10 S10",
"formula_reduced": "ZnS",
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"updated_at": "2021-11-28T01:35:04.611000Z",
"spacegroup": 160
},
{
"id": "mp-677613",
"created_at": "2022-09-04T14:40:30.567711Z",
"structure_string": "Ba6 Si6 N10 Cl2 O2\n1.0\n8.338649 4.730750 0.000000\n-8.338649 4.730750 0.000000\n0.000000 0.205526 5.596000\nBa Si N Cl O\n6 6 10 2 2\ndirect\n0.366391 0.212857 0.763654 Ba\n0.803231 0.152112 0.759253 Ba\n0.835188 0.639047 0.748477 Ba\n0.212857 0.366391 0.263654 Ba\n0.152112 0.803231 0.259253 Ba\n0.639047 0.835188 0.248477 Ba\n0.533152 0.123966 0.246925 Si\n0.591955 0.468763 0.253155 Si\n0.874013 0.405932 0.264712 Si\n0.123966 0.533152 0.746925 Si\n0.468763 0.591955 0.753155 Si\n0.405932 0.874013 0.764712 Si\n0.465112 0.257785 0.262704 N\n0.738956 0.199197 0.264070 N\n0.799399 0.534503 0.239302 N\n0.000752 0.454639 0.503772 N\n0.257785 0.465112 0.762704 N\n0.199197 0.738956 0.764070 N\n0.547702 0.545257 0.504822 N\n0.545257 0.547702 0.004822 N\n0.534503 0.799399 0.739302 N\n0.454639 0.000752 0.003772 N\n0.005913 0.003753 0.530817 Cl\n0.003753 0.005913 0.030817 Cl\n0.996384 0.444042 0.004339 O\n0.444042 0.996384 0.504339 O\n",
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"elements": [
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],
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"density_atomic": 0.0588897831403781,
"volume": 441.50272956554596,
"volume_molar": 10.226121474492045,
"formula_full": "Ba6 Si6 N10 Cl2 O2",
"formula_reduced": "Ba3Si3N5ClO",
"formula_anonymous": "ABC3D3E5",
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"total_magnetization": 8.89e-05,
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"updated_at": "2021-11-28T01:35:02.158000Z",
"spacegroup": 9
},
{
"id": "mp-676106",
"created_at": "2022-09-04T14:40:28.372766Z",
"structure_string": "Nd1 Zr9 O20\n1.0\n6.359394 0.000000 0.000000\n-2.102964 7.041469 0.000000\n-1.077070 -2.241162 7.839016\nNd Zr O\n1 9 20\ndirect\n0.000000 0.500000 0.000000 Nd\n0.798503 0.600004 0.598702 Zr\n0.600047 0.199308 0.200648 Zr\n0.798984 0.098584 0.598293 Zr\n0.399953 0.800692 0.799352 Zr\n0.600169 0.700718 0.200224 Zr\n0.201497 0.399996 0.401298 Zr\n0.399831 0.299282 0.799776 Zr\n0.000000 0.000000 0.000000 Zr\n0.201016 0.901416 0.401707 Zr\n0.645841 0.925894 0.047989 O\n0.445547 0.525379 0.646727 O\n0.630176 0.419125 0.054916 O\n0.733479 0.366369 0.735041 O\n0.258260 0.126404 0.250495 O\n0.446484 0.021729 0.648878 O\n0.553516 0.978271 0.351122 O\n0.050369 0.738409 0.840942 O\n0.741740 0.873596 0.749505 O\n0.369824 0.580875 0.945084 O\n0.853821 0.327330 0.452061 O\n0.266521 0.633631 0.264959 O\n0.554453 0.474621 0.353273 O\n0.150182 0.174915 0.546400 O\n0.052536 0.207535 0.839720 O\n0.947464 0.792465 0.160280 O\n0.849818 0.825085 0.453600 O\n0.354159 0.074106 0.952011 O\n0.146179 0.672670 0.547939 O\n0.949631 0.261591 0.159058 O\n",
"nsites": 30,
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"elements": [
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"O"
],
"chemical_system": "Nd-O-Zr",
"density": 6.079877136818689,
"density_atomic": 0.085463504887191,
"volume": 351.0270265606238,
"volume_molar": 7.046447215041118,
"formula_full": "Nd1 Zr9 O20",
"formula_reduced": "NdZr9O20",
"formula_anonymous": "AB9C20",
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"updated_at": "2021-11-28T01:35:00.656000Z",
"spacegroup": 2
}
]
}