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{
"id": "mp-1197783",
"created_at": "2022-09-04T14:48:28.634299Z",
"structure_string": "Re4 Bi12 O32\n1.0\n-5.882790 5.882790 5.882790\n5.882790 -5.882790 5.882790\n5.882790 5.882790 -5.882790\nRe Bi O\n4 12 32\ndirect\n0.239589 0.500000 0.000000 Re\n0.000000 0.239589 0.500000 Re\n0.500000 0.000000 0.239589 Re\n0.260411 0.260411 0.260411 Re\n0.749801 0.982525 0.964126 Bi\n0.785675 0.535874 0.518398 Bi\n0.267277 0.981602 0.517475 Bi\n0.518398 0.785675 0.535874 Bi\n0.517475 0.267277 0.981602 Bi\n0.964126 0.749801 0.982525 Bi\n0.981602 0.517475 0.267277 Bi\n0.982525 0.964126 0.749801 Bi\n0.535874 0.518398 0.785675 Bi\n0.750199 0.714325 0.232723 Bi\n0.714325 0.232723 0.750199 Bi\n0.232723 0.750199 0.714325 Bi\n0.065670 0.500000 0.000000 O\n0.000000 0.065670 0.500000 O\n0.500000 0.000000 0.065670 O\n0.434330 0.434330 0.434330 O\n0.192311 0.305066 0.874100 O\n0.318211 0.625900 0.930966 O\n0.387245 0.569034 0.194934 O\n0.930966 0.318211 0.625900 O\n0.194934 0.387245 0.569034 O\n0.874100 0.192311 0.305066 O\n0.569034 0.194934 0.387245 O\n0.305066 0.874100 0.192311 O\n0.625900 0.930966 0.318211 O\n0.307689 0.181789 0.112755 O\n0.181789 0.112755 0.307689 O\n0.112755 0.307689 0.181789 O\n0.566481 0.500000 0.000000 O\n0.000000 0.566481 0.500000 O\n0.500000 0.000000 0.566481 O\n0.933519 0.933519 0.933519 O\n0.750000 0.775316 0.025316 O\n0.724684 0.474684 0.250000 O\n0.474684 0.250000 0.724684 O\n0.250000 0.724684 0.474684 O\n0.025316 0.750000 0.775316 O\n0.775316 0.025316 0.750000 O\n0.250000 0.970338 0.720338 O\n0.529662 0.779662 0.750000 O\n0.779662 0.750000 0.529662 O\n0.750000 0.529662 0.779662 O\n0.720338 0.250000 0.970338 O\n0.970338 0.720338 0.250000 O\n",
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"formula_full": "Re4 Bi12 O32",
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"spacegroup": 199
},
{
"id": "mp-1047948",
"created_at": "2022-09-04T14:48:28.634860Z",
"structure_string": "Ba4 Ca4 Mn4 F28\n1.0\n10.538216 0.000000 0.000000\n0.000000 5.890366 0.000000\n0.000000 0.479750 9.886434\nBa Ca Mn F\n4 4 4 28\ndirect\n0.326626 0.720594 0.506945 Ba\n0.826626 0.279406 0.993055 Ba\n0.673374 0.279406 0.493055 Ba\n0.173374 0.720594 0.006945 Ba\n0.413644 0.294151 0.823920 Ca\n0.913644 0.705849 0.676080 Ca\n0.086356 0.294151 0.323920 Ca\n0.586356 0.705849 0.176080 Ca\n0.621233 0.808841 0.803569 Mn\n0.378767 0.191159 0.196431 Mn\n0.878767 0.808841 0.303569 Mn\n0.121233 0.191159 0.696431 Mn\n0.411656 0.882009 0.102931 F\n0.030050 0.660132 0.363385 F\n0.719140 0.519108 0.728648 F\n0.280860 0.480892 0.271352 F\n0.461736 0.088653 0.355607 F\n0.802333 0.713134 0.471797 F\n0.770922 0.975137 0.740088 F\n0.961736 0.911347 0.144393 F\n0.469950 0.660132 0.863385 F\n0.219140 0.480892 0.771352 F\n0.088344 0.882009 0.602931 F\n0.588344 0.117991 0.897069 F\n0.270922 0.024863 0.759912 F\n0.960793 0.612801 0.884369 F\n0.538264 0.911347 0.644393 F\n0.038264 0.088653 0.855607 F\n0.229078 0.024863 0.259912 F\n0.911656 0.117991 0.397069 F\n0.460793 0.387199 0.615631 F\n0.969950 0.339868 0.636615 F\n0.039207 0.387199 0.115631 F\n0.729078 0.975137 0.240088 F\n0.539207 0.612801 0.384369 F\n0.302333 0.286866 0.028203 F\n0.197667 0.286866 0.528203 F\n0.697667 0.713134 0.971797 F\n0.530050 0.339868 0.136615 F\n0.780860 0.519108 0.228648 F\n",
"nsites": 40,
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"elements": [
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"density": 3.954099535359498,
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"volume": 613.6900021526402,
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"formula_full": "Ba4 Ca4 Mn4 F28",
"formula_reduced": "BaCaMnF7",
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"spacegroup": 14
},
{
"id": "mp-998421",
"created_at": "2022-09-04T14:48:28.637185Z",
"structure_string": "K2 Ca2 Cl6\n1.0\n7.239066 -3.652303 0.000000\n7.239066 3.652303 0.000000\n5.396381 0.000000 6.051650\nK Ca Cl\n2 2 6\ndirect\n0.142026 0.142026 0.142026 K\n0.857974 0.857974 0.857974 K\n0.341147 0.341147 0.341147 Ca\n0.658853 0.658853 0.658853 Ca\n0.297616 0.536524 0.940149 Cl\n0.536524 0.940149 0.297616 Cl\n0.940149 0.297616 0.536524 Cl\n0.702384 0.463476 0.059851 Cl\n0.059851 0.702384 0.463476 Cl\n0.463476 0.059851 0.702384 Cl\n",
"nsites": 10,
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"density_atomic": 0.031249772907800327,
"volume": 320.0023254410235,
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"formula_full": "K2 Ca2 Cl6",
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"updated_at": "2021-11-28T01:39:19.635000Z",
"spacegroup": 148
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{
"id": "mp-566937",
"created_at": "2022-09-04T14:48:28.639311Z",
"structure_string": "Tl8 Cu16 P16 O56\n1.0\n8.987747 0.000000 0.000000\n0.000000 9.390464 0.000000\n0.000000 0.000000 16.706232\nTl Cu P O\n8 16 16 56\ndirect\n0.707897 0.501479 0.667485 Tl\n0.707897 0.998521 0.167485 Tl\n0.207897 0.501479 0.832515 Tl\n0.792103 0.001479 0.667485 Tl\n0.292103 0.001479 0.832515 Tl\n0.292103 0.498521 0.332515 Tl\n0.207897 0.998521 0.332515 Tl\n0.792103 0.498521 0.167485 Tl\n0.046469 0.758576 0.682439 Cu\n0.953531 0.258576 0.817561 Cu\n0.721785 0.021093 0.933250 Cu\n0.221785 0.478907 0.066750 Cu\n0.278215 0.521093 0.566750 Cu\n0.546469 0.758576 0.817561 Cu\n0.046469 0.741424 0.182439 Cu\n0.953531 0.241424 0.317561 Cu\n0.778215 0.521093 0.933250 Cu\n0.546469 0.741424 0.317561 Cu\n0.453531 0.241424 0.182439 Cu\n0.778215 0.978907 0.433250 Cu\n0.453531 0.258576 0.682439 Cu\n0.278215 0.978907 0.066750 Cu\n0.221785 0.021093 0.566750 Cu\n0.721785 0.478907 0.433250 Cu\n0.925264 0.710784 0.517694 P\n0.924108 0.714841 0.349738 P\n0.424108 0.714841 0.150262 P\n0.075892 0.214841 0.150262 P\n0.574736 0.210784 0.517694 P\n0.074736 0.210784 0.982306 P\n0.425264 0.789216 0.482306 P\n0.925264 0.789216 0.017694 P\n0.574736 0.289216 0.017694 P\n0.575892 0.214841 0.349738 P\n0.924108 0.785159 0.849738 P\n0.424108 0.785159 0.650262 P\n0.575892 0.285159 0.849738 P\n0.425264 0.710784 0.982306 P\n0.074736 0.289216 0.482306 P\n0.075892 0.285159 0.650262 P\n0.455232 0.179890 0.581210 O\n0.378798 0.627517 0.653418 O\n0.627252 0.366365 0.520493 O\n0.121202 0.372483 0.153418 O\n0.012284 0.687536 0.433226 O\n0.512284 0.687536 0.066774 O\n0.044768 0.820110 0.081210 O\n0.798798 0.600894 0.519687 O\n0.798798 0.899106 0.019687 O\n0.627252 0.133635 0.020493 O\n0.953906 0.180464 0.212413 O\n0.708283 0.388492 0.846713 O\n0.872748 0.866365 0.520493 O\n0.298798 0.600894 0.980313 O\n0.546094 0.680464 0.212413 O\n0.455232 0.320110 0.081210 O\n0.953906 0.319536 0.712413 O\n0.201202 0.100894 0.980313 O\n0.201202 0.399106 0.480313 O\n0.708283 0.111508 0.346713 O\n0.453906 0.180464 0.287587 O\n0.987716 0.312464 0.566774 O\n0.621202 0.372483 0.346582 O\n0.621202 0.127517 0.846582 O\n0.544768 0.820110 0.418790 O\n0.372748 0.866365 0.979507 O\n0.127252 0.133635 0.479507 O\n0.208283 0.388492 0.653287 O\n0.291717 0.611508 0.153287 O\n0.701202 0.399106 0.019687 O\n0.291717 0.888492 0.653287 O\n0.955232 0.179890 0.918790 O\n0.046094 0.680464 0.287587 O\n0.453906 0.319536 0.787587 O\n0.791717 0.611508 0.346713 O\n0.046094 0.819536 0.787587 O\n0.872748 0.633635 0.020493 O\n0.544768 0.679890 0.918790 O\n0.878798 0.627517 0.846582 O\n0.487716 0.187536 0.433226 O\n0.701202 0.100894 0.519687 O\n0.987716 0.187536 0.066774 O\n0.546094 0.819536 0.712413 O\n0.127252 0.366365 0.979507 O\n0.208283 0.111508 0.153287 O\n0.378798 0.872483 0.153418 O\n0.955232 0.320110 0.418790 O\n0.121202 0.127517 0.653418 O\n0.512284 0.812464 0.566774 O\n0.298798 0.899106 0.480313 O\n0.012284 0.812464 0.933226 O\n0.791717 0.888492 0.846713 O\n0.878798 0.872483 0.346582 O\n0.487716 0.312464 0.933226 O\n0.044768 0.679890 0.581210 O\n0.372748 0.633635 0.479507 O\n",
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{
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"structure_string": "P4 H20 N4 O16\n1.0\n8.075289 0.000000 0.000000\n0.000000 4.508248 0.000000\n0.000000 1.762704 10.641002\nP H N O\n4 20 4 16\ndirect\n0.665796 0.997551 0.673795 P\n0.165796 0.002449 0.826205 P\n0.334204 0.002449 0.326205 P\n0.834204 0.997551 0.173795 P\n0.350221 0.838482 0.703555 H\n0.850221 0.161518 0.796445 H\n0.649779 0.161518 0.296445 H\n0.149779 0.838482 0.203555 H\n0.055799 0.546306 0.856885 H\n0.555799 0.453694 0.643115 H\n0.944201 0.453694 0.143115 H\n0.444201 0.546306 0.356885 H\n0.569845 0.590168 0.873416 H\n0.069845 0.409832 0.626584 H\n0.430155 0.409832 0.126584 H\n0.930155 0.590168 0.373416 H\n0.654897 0.652953 0.016748 H\n0.154897 0.347047 0.483252 H\n0.345103 0.347047 0.983252 H\n0.845103 0.652953 0.516748 H\n0.628344 0.283983 0.986263 H\n0.128344 0.716017 0.513737 H\n0.371656 0.716017 0.013737 H\n0.871656 0.283983 0.486263 H\n0.581112 0.504298 0.971007 N\n0.081112 0.495702 0.528993 N\n0.418888 0.495702 0.028993 N\n0.918888 0.504298 0.471007 N\n0.809941 0.923883 0.594380 O\n0.309941 0.076117 0.905620 O\n0.190059 0.076117 0.405620 O\n0.690059 0.923883 0.094380 O\n0.229014 0.898924 0.700207 O\n0.729014 0.101076 0.799793 O\n0.770986 0.101076 0.299793 O\n0.270986 0.898924 0.200207 O\n0.066413 0.727872 0.901011 O\n0.566413 0.272128 0.598989 O\n0.933587 0.272128 0.098989 O\n0.433587 0.727872 0.401011 O\n0.543549 0.735907 0.715301 O\n0.043549 0.264093 0.784699 O\n0.456451 0.264093 0.284699 O\n0.956451 0.735907 0.215301 O\n",
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{
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"structure_string": "V2 Fe2 Sb2\n1.0\n2.192536 -3.797583 0.000000\n2.192536 3.797583 0.000000\n0.000000 0.000000 5.302003\nV Fe Sb\n2 2 2\ndirect\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
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{
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"structure_string": "Li2 Hf4 N6\n1.0\n3.318752 -5.660959 0.000000\n3.318752 5.660959 0.000000\n0.000000 0.000000 4.354185\nLi Hf N\n2 4 6\ndirect\n0.632017 0.632017 0.750000 Li\n0.367983 0.367983 0.250000 Li\n0.015896 0.335387 0.750000 Hf\n0.335387 0.015896 0.750000 Hf\n0.984104 0.664613 0.250000 Hf\n0.664613 0.984104 0.250000 Hf\n0.963675 0.330766 0.250000 N\n0.330766 0.963675 0.250000 N\n0.036325 0.669234 0.750000 N\n0.669234 0.036325 0.750000 N\n0.690976 0.690976 0.250000 N\n0.309024 0.309024 0.750000 N\n",
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{
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"structure_string": "Li1 Fe2 O3\n1.0\n3.033565 0.001653 0.001255\n-1.515349 2.609498 0.010873\n0.003105 0.032151 7.463504\nLi Fe O\n1 2 3\ndirect\n0.997071 0.000003 0.499687 Li\n0.665535 0.334028 0.820052 Fe\n0.330861 0.665676 0.180550 Fe\n0.981372 0.999634 0.998917 O\n0.341999 0.660049 0.679193 O\n0.683142 0.340609 0.321601 O\n",
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