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{
"id": "mp-1041092",
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"structure_string": "Ho2 Mg2 Fe4 O12\n1.0\n5.188431 0.000000 0.000000\n0.000000 5.452492 0.000000\n0.000000 0.000000 7.568810\nHo Mg Fe O\n2 2 4 12\ndirect\n0.016645 0.682140 0.000000 Ho\n0.516645 0.317860 0.500000 Ho\n0.484641 0.189315 0.000000 Mg\n0.984641 0.810685 0.500000 Mg\n0.000819 0.243432 0.751121 Fe\n0.000819 0.243432 0.248879 Fe\n0.500819 0.756568 0.251121 Fe\n0.500819 0.756568 0.748879 Fe\n0.107534 0.198448 0.500000 O\n0.197999 0.947108 0.811223 O\n0.197999 0.947108 0.188777 O\n0.310950 0.437906 0.810784 O\n0.310950 0.437906 0.189216 O\n0.372057 0.712268 0.500000 O\n0.607534 0.801552 0.000000 O\n0.697999 0.052892 0.311223 O\n0.697999 0.052892 0.688777 O\n0.810950 0.562094 0.689216 O\n0.810950 0.562094 0.310784 O\n0.872057 0.287732 0.000000 O\n",
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{
"id": "mp-1041089",
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"structure_string": "Ca4 Cu8 Te8 O32\n1.0\n6.728159 0.000000 -0.102218\n0.000000 8.803627 0.000000\n-0.089681 0.000000 13.202577\nCa Cu Te O\n4 8 8 32\ndirect\n0.126721 0.158749 0.044899 Ca\n0.873279 0.841251 0.955101 Ca\n0.873279 0.658749 0.455101 Ca\n0.126721 0.341251 0.544899 Ca\n0.727292 0.193092 0.883390 Cu\n0.396403 0.053509 0.629780 Cu\n0.603597 0.946491 0.370220 Cu\n0.272708 0.806908 0.116610 Cu\n0.727292 0.306908 0.383390 Cu\n0.396403 0.446491 0.129780 Cu\n0.272708 0.693092 0.616610 Cu\n0.603597 0.553509 0.870220 Cu\n0.087464 0.455784 0.841929 Te\n0.087464 0.044216 0.341929 Te\n0.646772 0.107508 0.141891 Te\n0.912536 0.955784 0.658071 Te\n0.353228 0.892492 0.858109 Te\n0.353228 0.607508 0.358109 Te\n0.646772 0.392492 0.641891 Te\n0.912536 0.544216 0.158071 Te\n0.014348 0.236864 0.389479 O\n0.671648 0.014841 0.597218 O\n0.210022 0.586535 0.492965 O\n0.789978 0.086535 0.007035 O\n0.014348 0.263136 0.889479 O\n0.985652 0.763136 0.610521 O\n0.101218 0.094318 0.610346 O\n0.523200 0.916449 0.141664 O\n0.523200 0.583551 0.641664 O\n0.344425 0.867438 0.695758 O\n0.655575 0.367438 0.804242 O\n0.476800 0.083551 0.858336 O\n0.898782 0.905682 0.389654 O\n0.905156 0.533052 0.297268 O\n0.430121 0.266666 0.598382 O\n0.430121 0.233334 0.098382 O\n0.094844 0.033052 0.202732 O\n0.476800 0.416449 0.358336 O\n0.094844 0.466948 0.702732 O\n0.789978 0.413465 0.507035 O\n0.671648 0.485159 0.097218 O\n0.655575 0.132562 0.304242 O\n0.985652 0.736864 0.110521 O\n0.101218 0.405682 0.110346 O\n0.210022 0.913465 0.992965 O\n0.569878 0.766666 0.901618 O\n0.328352 0.985159 0.402782 O\n0.328352 0.514841 0.902782 O\n0.898782 0.594318 0.889654 O\n0.569878 0.733334 0.401618 O\n0.344425 0.632562 0.195758 O\n0.905156 0.966948 0.797268 O\n",
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"formula_full": "Ca4 Cu8 Te8 O32",
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"spacegroup": 14
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{
"id": "mp-1041088",
"created_at": "2022-09-04T14:42:21.592625Z",
"structure_string": "Cu8 Bi8 O32\n1.0\n9.635180 0.000000 0.000000\n0.000000 6.434938 0.000000\n0.000000 0.606003 10.827324\nCu Bi O\n8 8 32\ndirect\n0.101331 0.808687 0.879647 Cu\n0.014803 0.368787 0.622898 Cu\n0.985197 0.631213 0.377102 Cu\n0.898669 0.191313 0.120353 Cu\n0.398669 0.808687 0.379647 Cu\n0.485197 0.368787 0.122898 Cu\n0.601331 0.191313 0.620353 Cu\n0.514803 0.631213 0.877102 Cu\n0.369971 0.141247 0.890863 Bi\n0.130029 0.141247 0.390863 Bi\n0.139454 0.519394 0.110569 Bi\n0.869971 0.858753 0.609137 Bi\n0.860546 0.480606 0.889431 Bi\n0.639454 0.480606 0.389431 Bi\n0.360546 0.519394 0.610569 Bi\n0.630029 0.858753 0.109137 Bi\n0.335082 0.068897 0.331395 O\n0.041267 0.645307 0.599764 O\n0.691033 0.181194 0.473772 O\n0.191033 0.818806 0.026228 O\n0.164918 0.068897 0.831395 O\n0.664918 0.931103 0.668605 O\n0.024121 0.089796 0.604472 O\n0.915262 0.477261 0.096704 O\n0.584738 0.477261 0.596704 O\n0.849664 0.375117 0.708669 O\n0.349664 0.624883 0.791331 O\n0.084738 0.522739 0.903296 O\n0.975879 0.910204 0.395528 O\n0.580581 0.802829 0.310053 O\n0.191095 0.342713 0.549027 O\n0.308905 0.342713 0.049027 O\n0.080581 0.197171 0.189947 O\n0.415262 0.522739 0.403296 O\n0.419419 0.197171 0.689947 O\n0.308967 0.818806 0.526228 O\n0.458733 0.645307 0.099764 O\n0.150336 0.624883 0.291331 O\n0.835082 0.931103 0.168605 O\n0.475879 0.089796 0.104472 O\n0.808967 0.181194 0.973772 O\n0.691095 0.657287 0.950973 O\n0.958733 0.354693 0.400236 O\n0.541267 0.354693 0.900236 O\n0.524121 0.910204 0.895528 O\n0.808905 0.657287 0.450973 O\n0.650336 0.375117 0.208669 O\n0.919419 0.802829 0.810053 O\n",
"nsites": 48,
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"elements": [
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"Bi",
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"chemical_system": "Bi-Cu-O",
"density": 6.659318622504563,
"density_atomic": 0.07150162387990869,
"volume": 671.3134247219184,
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"formula_full": "Cu8 Bi8 O32",
"formula_reduced": "CuBiO4",
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"energy": -265.48443721,
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"updated_at": "2021-11-28T01:35:47.188000Z",
"spacegroup": 14
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{
"id": "mp-1041087",
"created_at": "2022-09-04T14:40:55.126610Z",
"structure_string": "Ca4 Ta8 Cu8 O32\n1.0\n8.995092 0.000000 0.000000\n0.000000 6.816529 0.000000\n0.000000 0.438703 12.638471\nCa Ta Cu O\n4 8 8 32\ndirect\n0.160659 0.128236 0.040349 Ca\n0.839341 0.871764 0.959651 Ca\n0.660659 0.871764 0.459651 Ca\n0.339341 0.128236 0.540349 Ca\n0.460170 0.093831 0.843607 Ta\n0.039830 0.093831 0.343607 Ta\n0.087265 0.605360 0.143967 Ta\n0.960170 0.906169 0.656393 Ta\n0.912735 0.394640 0.856033 Ta\n0.587265 0.394640 0.356033 Ta\n0.412735 0.605360 0.643967 Ta\n0.539830 0.906169 0.156393 Ta\n0.181145 0.768148 0.856404 Cu\n0.053663 0.384625 0.624309 Cu\n0.946337 0.615375 0.375691 Cu\n0.818855 0.231852 0.143596 Cu\n0.318855 0.768148 0.356404 Cu\n0.446337 0.384625 0.124309 Cu\n0.681145 0.231852 0.643596 Cu\n0.553663 0.615375 0.875691 Cu\n0.236264 0.024547 0.382664 O\n0.004171 0.662457 0.603602 O\n0.578398 0.193240 0.459065 O\n0.078398 0.806760 0.040935 O\n0.263736 0.024547 0.882664 O\n0.763736 0.975453 0.617336 O\n0.096427 0.098677 0.604559 O\n0.901872 0.490827 0.135853 O\n0.598128 0.490827 0.635853 O\n0.878311 0.307994 0.713941 O\n0.378311 0.692006 0.786059 O\n0.098128 0.509173 0.864147 O\n0.903573 0.901323 0.395441 O\n0.518965 0.877957 0.302950 O\n0.265828 0.432314 0.602534 O\n0.234172 0.432314 0.102534 O\n0.018965 0.122043 0.197050 O\n0.401872 0.509173 0.364147 O\n0.481035 0.122043 0.697050 O\n0.421602 0.806760 0.540935 O\n0.495829 0.662457 0.103602 O\n0.121689 0.692006 0.286059 O\n0.736264 0.975453 0.117336 O\n0.403573 0.098677 0.104559 O\n0.921602 0.193240 0.959065 O\n0.765828 0.567686 0.897466 O\n0.995829 0.337543 0.396398 O\n0.504171 0.337543 0.896398 O\n0.596427 0.901323 0.895441 O\n0.734172 0.567686 0.397466 O\n0.621689 0.307994 0.213941 O\n0.981035 0.877957 0.802950 O\n",
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"formula_full": "Ca4 Ta8 Cu8 O32",
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"spacegroup": 14
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{
"id": "mp-1041080",
"created_at": "2022-09-04T14:47:43.383132Z",
"structure_string": "Ho2 Mg2 Mn4 O12\n1.0\n5.172900 0.000000 0.000000\n0.000000 5.442324 0.000000\n0.000000 0.000000 7.520324\nHo Mg Mn O\n2 2 4 12\ndirect\n0.018097 0.682131 0.000000 Ho\n0.518097 0.317869 0.500000 Ho\n0.482940 0.187361 0.000000 Mg\n0.982940 0.812639 0.500000 Mg\n0.000029 0.244146 0.750804 Mn\n0.000029 0.244146 0.249196 Mn\n0.500029 0.755854 0.250804 Mn\n0.500029 0.755854 0.749196 Mn\n0.106331 0.193996 0.500000 O\n0.199678 0.951129 0.810955 O\n0.199678 0.951129 0.189045 O\n0.311174 0.440029 0.811445 O\n0.311174 0.440029 0.188555 O\n0.371062 0.713373 0.500000 O\n0.606331 0.806004 0.000000 O\n0.699678 0.048871 0.310955 O\n0.699678 0.048871 0.689045 O\n0.811174 0.559971 0.688555 O\n0.811174 0.559971 0.311445 O\n0.871062 0.286627 0.000000 O\n",
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{
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"structure_string": "Ho2 Mg2 Cr4 O12\n1.0\n5.156834 0.000000 0.000000\n0.000000 5.401302 0.000000\n0.000000 0.000000 7.536899\nHo Mg Cr O\n2 2 4 12\ndirect\n0.014486 0.682124 0.000000 Ho\n0.514486 0.317876 0.500000 Ho\n0.486766 0.194689 0.000000 Mg\n0.986766 0.805311 0.500000 Mg\n0.999393 0.244428 0.749932 Cr\n0.999393 0.244428 0.250068 Cr\n0.499394 0.755572 0.249932 Cr\n0.499394 0.755572 0.750068 Cr\n0.108786 0.189513 0.500000 O\n0.199792 0.944935 0.810870 O\n0.199792 0.944935 0.189130 O\n0.321603 0.443168 0.809834 O\n0.321603 0.443168 0.190166 O\n0.373042 0.711746 0.500000 O\n0.608786 0.810487 0.000000 O\n0.699792 0.055065 0.310870 O\n0.699792 0.055065 0.689130 O\n0.821603 0.556832 0.690166 O\n0.821603 0.556832 0.309834 O\n0.873042 0.288254 0.000000 O\n",
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{
"id": "mp-1041075",
"created_at": "2022-09-04T14:48:25.955821Z",
"structure_string": "Mg4 Ni8 P8 O32\n1.0\n2.469815 8.532201 0.000000\n-2.469815 8.532201 0.000000\n0.000000 8.203609 14.139929\nMg Ni P O\n4 8 8 32\ndirect\n0.443023 0.855743 0.373449 Mg\n0.144257 0.556977 0.126551 Mg\n0.855743 0.443023 0.873449 Mg\n0.556977 0.144257 0.626551 Mg\n0.200443 0.603541 0.469315 Ni\n0.396459 0.799557 0.030685 Ni\n0.799557 0.396459 0.530685 Ni\n0.500000 0.000000 0.500000 Ni\n0.603541 0.200443 0.969315 Ni\n0.609836 0.390164 0.750000 Ni\n0.390164 0.609836 0.250000 Ni\n0.000000 0.500000 0.000000 Ni\n0.068783 0.510840 0.358145 P\n0.777345 0.178122 0.113433 P\n0.931217 0.489160 0.641855 P\n0.178122 0.777345 0.613433 P\n0.510840 0.068783 0.858145 P\n0.489160 0.931217 0.141855 P\n0.222655 0.821878 0.886567 P\n0.821878 0.222655 0.386567 P\n0.705025 0.813733 0.603391 O\n0.774433 0.408157 0.413458 O\n0.813733 0.705025 0.103391 O\n0.795050 0.359809 0.037066 O\n0.207009 0.338013 0.562433 O\n0.635973 0.263563 0.210027 O\n0.640191 0.204950 0.462934 O\n0.858841 0.089467 0.610703 O\n0.204950 0.640191 0.962934 O\n0.591843 0.225567 0.086542 O\n0.845680 0.391580 0.642406 O\n0.592794 0.003283 0.764571 O\n0.225567 0.591843 0.586542 O\n0.089467 0.858841 0.110703 O\n0.294975 0.186267 0.396609 O\n0.154320 0.608420 0.357594 O\n0.003283 0.592794 0.264571 O\n0.359809 0.795050 0.537066 O\n0.391580 0.845680 0.142406 O\n0.407206 0.996717 0.235429 O\n0.910533 0.141159 0.889297 O\n0.338013 0.207009 0.062433 O\n0.141159 0.910533 0.389297 O\n0.263563 0.635973 0.710027 O\n0.408157 0.774433 0.913458 O\n0.186267 0.294975 0.896609 O\n0.996717 0.407206 0.735429 O\n0.661987 0.792991 0.937567 O\n0.792991 0.661987 0.437567 O\n0.736437 0.364027 0.289973 O\n0.364027 0.736437 0.789973 O\n0.608420 0.154320 0.857594 O\n",
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{
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}