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{
"id": "mp-758107",
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{
"id": "mp-780220",
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"structure_string": "Na40 Cu8 O32\n1.0\n10.414311 0.000000 0.000000\n0.000000 10.475301 0.000000\n0.000000 0.000000 10.537728\nNa Cu O\n40 8 32\ndirect\n0.107357 0.837320 0.112853 Na\n0.107357 0.662680 0.612853 Na\n0.113211 0.145277 0.395184 Na\n0.113211 0.354723 0.895184 Na\n0.121250 0.395647 0.164139 Na\n0.121250 0.104353 0.664139 Na\n0.119396 0.591252 0.351022 Na\n0.119396 0.908748 0.851022 Na\n0.157898 0.865378 0.385366 Na\n0.157898 0.634622 0.885366 Na\n0.342102 0.134622 0.885366 Na\n0.342102 0.365378 0.385366 Na\n0.380604 0.091252 0.351022 Na\n0.380604 0.408748 0.851022 Na\n0.378750 0.604353 0.664139 Na\n0.378750 0.895647 0.164139 Na\n0.386789 0.645277 0.395184 Na\n0.386789 0.854723 0.895184 Na\n0.392643 0.162680 0.612853 Na\n0.392643 0.337320 0.112853 Na\n0.607357 0.662680 0.887147 Na\n0.607357 0.837320 0.387147 Na\n0.613211 0.145277 0.104816 Na\n0.613211 0.354723 0.604816 Na\n0.621250 0.395647 0.335861 Na\n0.621250 0.104353 0.835861 Na\n0.619396 0.591252 0.148978 Na\n0.619396 0.908748 0.648978 Na\n0.657898 0.634622 0.614634 Na\n0.657898 0.865378 0.114634 Na\n0.842102 0.134622 0.614634 Na\n0.842102 0.365378 0.114634 Na\n0.880604 0.091252 0.148978 Na\n0.880604 0.408748 0.648978 Na\n0.878750 0.604353 0.835861 Na\n0.878750 0.895647 0.335861 Na\n0.886789 0.645277 0.104816 Na\n0.886789 0.854723 0.604816 Na\n0.892643 0.162680 0.887147 Na\n0.892643 0.337320 0.387147 Na\n0.149130 0.115744 0.122365 Cu\n0.149130 0.384256 0.622365 Cu\n0.350870 0.884256 0.622365 Cu\n0.350870 0.615744 0.122365 Cu\n0.649130 0.115744 0.377635 Cu\n0.649130 0.384256 0.877635 Cu\n0.850870 0.615744 0.377635 Cu\n0.850870 0.884256 0.877635 Cu\n0.021541 0.234037 0.053789 O\n0.021541 0.265963 0.553789 O\n0.053452 0.001760 0.242514 O\n0.053452 0.498240 0.742514 O\n0.239260 0.996616 0.020409 O\n0.239260 0.503384 0.520409 O\n0.242610 0.226248 0.236872 O\n0.242610 0.273752 0.736872 O\n0.257390 0.726248 0.236872 O\n0.257390 0.773752 0.736872 O\n0.260740 0.003384 0.520409 O\n0.260740 0.496616 0.020409 O\n0.446548 0.501760 0.242514 O\n0.446548 0.998240 0.742514 O\n0.478459 0.765963 0.553789 O\n0.478459 0.734037 0.053789 O\n0.521541 0.265963 0.946211 O\n0.521541 0.234037 0.446211 O\n0.553452 0.001760 0.257486 O\n0.553452 0.498240 0.757486 O\n0.739260 0.503384 0.979591 O\n0.739260 0.996616 0.479591 O\n0.742610 0.226248 0.263128 O\n0.742610 0.273752 0.763128 O\n0.757390 0.726248 0.263128 O\n0.757390 0.773752 0.763128 O\n0.760740 0.003384 0.979591 O\n0.760740 0.496616 0.479591 O\n0.946548 0.998240 0.757486 O\n0.946548 0.501760 0.257486 O\n0.978459 0.765963 0.946211 O\n0.978459 0.734037 0.446211 O\n",
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"volume": 1149.592807847313,
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"formula_full": "Na40 Cu8 O32",
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{
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"created_at": "2022-09-04T14:40:58.146752Z",
"structure_string": "La1 Sc1 Au2\n1.0\n-5.338742 6.205739 8.432077\n5.338742 -6.205739 8.432077\n5.338742 6.205739 -8.432077\nLa Sc Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Sc\n0.000000 0.243750 0.243750 Au\n0.000000 0.756250 0.756250 Au\n",
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{
"id": "mp-1216988",
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"structure_string": "Tm1 V2 Fe10\n1.0\n0.000000 0.000000 4.691477\n-4.220745 4.220128 2.345738\n-4.220745 -4.220128 -2.345738\nTm V Fe\n1 2 10\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.357358 0.357358 V\n0.000000 0.642642 0.642642 V\n0.726679 0.773321 0.226679 Fe\n0.273321 0.226679 0.773321 Fe\n0.500000 0.779231 0.779231 Fe\n0.500000 0.220769 0.220769 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.640460 0.359540 0.640460 Fe\n0.359540 0.640460 0.359540 Fe\n",
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{
"id": "mp-759187",
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"structure_string": "Li6 Ti4 P6 O24\n1.0\n4.466340 7.195077 0.000000\n-4.466340 7.195077 0.000000\n0.000000 4.721566 7.299737\nLi Ti P O\n6 4 6 24\ndirect\n0.868870 0.741936 0.660875 Li\n0.741936 0.868870 0.160875 Li\n0.500000 0.000000 0.500000 Li\n0.258064 0.131130 0.839125 Li\n0.000000 0.500000 0.000000 Li\n0.131130 0.258064 0.339125 Li\n0.854751 0.359840 0.854085 Ti\n0.359840 0.854751 0.354085 Ti\n0.640160 0.145249 0.645915 Ti\n0.145249 0.640160 0.145915 Ti\n0.552512 0.749101 0.961010 P\n0.949005 0.050995 0.250000 P\n0.749101 0.552512 0.461010 P\n0.250899 0.447488 0.538990 P\n0.050995 0.949005 0.750000 P\n0.447488 0.250899 0.038990 P\n0.979828 0.886387 0.194910 O\n0.886387 0.979828 0.694910 O\n0.547435 0.910940 0.774145 O\n0.747911 0.605033 0.919339 O\n0.536256 0.813016 0.108406 O\n0.389605 0.676985 0.021393 O\n0.941307 0.235189 0.085174 O\n0.910940 0.547435 0.274145 O\n0.605033 0.747911 0.419339 O\n0.813016 0.536256 0.608406 O\n0.764811 0.058693 0.414826 O\n0.676985 0.389605 0.521393 O\n0.323015 0.610395 0.478607 O\n0.235189 0.941307 0.585174 O\n0.186984 0.463744 0.391594 O\n0.394967 0.252089 0.580661 O\n0.089060 0.452565 0.725855 O\n0.058693 0.764811 0.914826 O\n0.610395 0.323015 0.978607 O\n0.463744 0.186984 0.891594 O\n0.252089 0.394967 0.080661 O\n0.452565 0.089060 0.225855 O\n0.113613 0.020172 0.305090 O\n0.020172 0.113613 0.805090 O\n",
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{
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"structure_string": "Cr2 Fe2 Rh2 S8\n1.0\n-3.487614 3.542907 4.950811\n3.487614 -3.542907 4.950811\n3.487614 3.542907 -4.950811\nCr Fe Rh S\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.374698 0.124698 0.250000 Fe\n0.625302 0.875302 0.750000 Fe\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.756748 0.738803 0.482055 S\n0.756748 0.274693 0.017945 S\n0.228051 0.743324 0.484728 S\n0.758596 0.743324 0.015272 S\n0.243252 0.261197 0.517945 S\n0.243252 0.725307 0.982055 S\n0.771949 0.256676 0.515272 S\n0.241404 0.256676 0.984728 S\n",
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{
"id": "mp-1043297",
"created_at": "2022-09-04T14:40:55.609908Z",
"structure_string": "Ca2 Fe4 O10\n1.0\n1.930432 -5.880126 0.000000\n1.930432 5.880126 0.000000\n0.000000 0.000000 11.076335\nCa Fe O\n2 4 10\ndirect\n0.106469 0.893531 0.750000 Ca\n0.893531 0.106469 0.250000 Ca\n0.791486 0.208514 0.599920 Fe\n0.208514 0.791486 0.400080 Fe\n0.208514 0.791486 0.099920 Fe\n0.791486 0.208514 0.900080 Fe\n0.294016 0.705984 0.250000 O\n0.705984 0.294016 0.750000 O\n0.758895 0.241105 0.075070 O\n0.241105 0.758895 0.924930 O\n0.241105 0.758895 0.575070 O\n0.758895 0.241105 0.424930 O\n0.938668 0.061332 0.649655 O\n0.061332 0.938668 0.350345 O\n0.938668 0.061332 0.850345 O\n0.061332 0.938668 0.149655 O\n",
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{
"id": "mp-1046553",
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"structure_string": "Ba2 Mg2 Tl2 Fe3 O10\n1.0\n3.927783 0.000000 0.000000\n-0.048970 3.965249 0.000000\n-1.683502 -1.874790 17.860618\nBa Mg Tl Fe O\n2 2 2 3 10\ndirect\n0.848605 0.890776 0.719066 Ba\n0.178526 0.189454 0.282716 Ba\n0.086118 0.104588 0.091163 Mg\n0.955855 0.001289 0.912024 Mg\n0.280135 0.383643 0.564636 Tl\n0.729769 0.825019 0.436853 Tl\n0.635569 0.621417 0.159906 Fe\n0.409562 0.436293 0.839807 Fe\n0.434257 0.644832 0.999881 Fe\n0.137951 0.611024 0.160850 O\n0.687512 0.698908 0.317459 O\n0.641765 0.118052 0.156144 O\n0.236794 0.162548 0.446743 O\n0.370752 0.158600 0.996373 O\n0.403882 0.930912 0.837223 O\n0.331483 0.369769 0.683978 O\n0.911136 0.424019 0.846026 O\n0.778557 0.711195 0.554117 O\n0.923809 0.716573 0.004073 O\n",
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{
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"structure_string": "Mg2 Cr2 O18\n1.0\n6.096179 -0.147300 -1.618749\n-2.649166 11.479523 0.944767\n0.132582 -0.240761 4.744152\nMg Cr O\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.975891 0.718718 0.304149 Cr\n0.024109 0.281282 0.695851 Cr\n0.067791 0.850486 0.184421 O\n0.932209 0.149514 0.815579 O\n0.716416 0.652776 0.131644 O\n0.283584 0.347224 0.868355 O\n0.151080 0.610659 0.293642 O\n0.848920 0.389341 0.706358 O\n0.996874 0.726044 0.645179 O\n0.003126 0.273956 0.354821 O\n0.240506 0.004049 0.733578 O\n0.759494 0.995951 0.266422 O\n0.732106 0.893507 0.674358 O\n0.267894 0.106493 0.325642 O\n0.523243 0.545793 0.587660 O\n0.476757 0.454207 0.412340 O\n0.128791 0.563183 0.033687 O\n0.871209 0.436817 0.966313 O\n0.639568 0.911349 0.399821 O\n0.360432 0.088651 0.600179 O\n",
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],
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"formula_full": "Mg2 Cr2 O18",
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"updated_at": "2021-11-28T01:35:00.945000Z",
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},
{
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"created_at": "2022-09-04T14:40:57.492388Z",
"structure_string": "Cu4 As2 Cl2 O8\n1.0\n6.660164 0.000000 0.000000\n0.000000 4.918383 0.000000\n0.000000 0.221296 6.929072\nCu As Cl O\n4 2 2 8\ndirect\n0.750000 0.641253 0.266760 Cu\n0.250000 0.358747 0.733240 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.250000 0.491835 0.239706 As\n0.750000 0.508165 0.760294 As\n0.750000 0.167604 0.244563 Cl\n0.250000 0.832396 0.755437 Cl\n0.457970 0.700797 0.199893 O\n0.957970 0.299203 0.800107 O\n0.250000 0.237566 0.063333 O\n0.042030 0.700797 0.199893 O\n0.750000 0.677952 0.546474 O\n0.250000 0.322048 0.453526 O\n0.542030 0.299203 0.800107 O\n0.750000 0.762434 0.936667 O\n",
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],
"chemical_system": "As-Cl-Cu-O",
"density": 4.4109536713539566,
"density_atomic": 0.07049164419234402,
"volume": 226.97725642974478,
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"formula_full": "Cu4 As2 Cl2 O8",
"formula_reduced": "Cu2AsClO4",
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"updated_at": "2021-11-28T01:34:58.695000Z",
"spacegroup": 11
},
{
"id": "mp-1177839",
"created_at": "2022-09-04T14:40:58.455218Z",
"structure_string": "Li8 Ti4 Fe4 O16\n1.0\n0.008886 3.344115 -4.750917\n-5.810722 -1.987414 -4.939940\n-5.751036 5.381612 0.246076\nLi Ti Fe O\n8 4 4 16\ndirect\n0.123353 0.875206 0.375665 Li\n0.377188 0.124900 0.625402 Li\n0.626346 0.376160 0.873579 Li\n0.873146 0.625125 0.123856 Li\n0.499777 0.500685 0.501447 Li\n0.749556 0.749340 0.750226 Li\n0.002079 0.998267 0.999263 Li\n0.248824 0.250052 0.250803 Li\n0.499886 0.001057 0.000063 Ti\n0.751190 0.250465 0.249071 Ti\n0.000705 0.500603 0.498834 Ti\n0.250748 0.750691 0.749429 Ti\n0.127343 0.371967 0.877022 Fe\n0.371069 0.622221 0.128527 Fe\n0.623262 0.878476 0.370956 Fe\n0.878216 0.125562 0.625146 Fe\n0.255563 0.966382 0.531961 O\n0.505663 0.212828 0.782354 O\n0.750298 0.463520 0.035871 O\n0.987917 0.719983 0.286727 O\n0.496660 0.780184 0.212065 O\n0.748994 0.038412 0.466837 O\n0.003007 0.285248 0.717908 O\n0.250348 0.532682 0.966999 O\n0.126341 0.124501 0.125138 O\n0.371871 0.376505 0.374641 O\n0.624019 0.624230 0.626140 O\n0.877020 0.874911 0.874636 O\n0.373460 0.874916 0.874227 O\n0.623654 0.123914 0.125291 O\n0.876793 0.375264 0.375432 O\n0.125705 0.625748 0.624483 O\n",
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"elements": [
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],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.9822132358510376,
"density_atomic": 0.10565003513782577,
"volume": 302.88678994052765,
"volume_molar": 5.70008401052003,
"formula_full": "Li8 Ti4 Fe4 O16",
"formula_reduced": "Li2TiFeO4",
"formula_anonymous": "ABC2D4",
"energy": -241.59288941,
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"updated_at": "2021-11-28T01:35:13.810000Z",
"spacegroup": 119
},
{
"id": "mp-771265",
"created_at": "2022-09-04T14:40:55.599785Z",
"structure_string": "Ti2 Mn18 O40\n1.0\n2.903601 5.049249 0.000000\n-2.903601 5.049249 0.000000\n0.000000 3.307892 23.817769\nTi Mn O\n2 18 40\ndirect\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.298353 0.298353 0.100003 Mn\n0.000000 0.500000 0.000000 Mn\n0.402785 0.894796 0.799085 Mn\n0.500000 0.000000 0.000000 Mn\n0.701647 0.701647 0.899997 Mn\n0.898946 0.898946 0.799388 Mn\n0.894796 0.402785 0.799085 Mn\n0.297938 0.795845 0.600036 Mn\n0.296962 0.296962 0.600128 Mn\n0.097341 0.097341 0.699654 Mn\n0.204155 0.702062 0.399964 Mn\n0.702062 0.204155 0.399964 Mn\n0.597215 0.105204 0.200915 Mn\n0.795845 0.297938 0.600036 Mn\n0.101054 0.101054 0.200612 Mn\n0.703038 0.703038 0.399872 Mn\n0.902659 0.902659 0.300346 Mn\n0.105204 0.597215 0.200915 Mn\n0.166025 0.610869 0.047797 O\n0.610869 0.166025 0.047797 O\n0.570754 0.570754 0.846462 O\n0.170406 0.170406 0.046362 O\n0.344759 0.344759 0.957957 O\n0.655241 0.655241 0.042043 O\n0.231284 0.782918 0.752290 O\n0.833975 0.389131 0.952203 O\n0.389131 0.833975 0.952203 O\n0.572042 0.008590 0.846009 O\n0.008590 0.572042 0.846009 O\n0.410407 0.965902 0.646801 O\n0.967748 0.967748 0.646954 O\n0.143871 0.143871 0.559036 O\n0.746073 0.746073 0.758148 O\n0.829594 0.829594 0.953638 O\n0.227586 0.227586 0.752086 O\n0.052251 0.052251 0.840312 O\n0.449991 0.449991 0.641145 O\n0.629515 0.180018 0.553833 O\n0.782918 0.231284 0.752290 O\n0.589593 0.034098 0.353199 O\n0.180018 0.629515 0.553833 O\n0.965902 0.410407 0.646801 O\n0.370485 0.819982 0.446167 O\n0.550009 0.550009 0.358855 O\n0.367621 0.367621 0.445019 O\n0.253927 0.253927 0.241852 O\n0.632379 0.632379 0.554981 O\n0.856129 0.856129 0.440964 O\n0.032252 0.032252 0.353046 O\n0.429246 0.429246 0.153538 O\n0.034098 0.589593 0.353199 O\n0.427958 0.991410 0.153991 O\n0.991410 0.427958 0.153991 O\n0.768716 0.217082 0.247710 O\n0.819982 0.370485 0.446167 O\n0.217082 0.768716 0.247710 O\n0.772414 0.772414 0.247914 O\n0.947749 0.947749 0.159688 O\n",
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}
]
}