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{
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{
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{
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"structure_string": "Zn4 Mo12 O28\n1.0\n5.894880 0.000000 0.000000\n0.000000 9.885086 0.000000\n0.000000 0.000000 11.266161\nZn Mo O\n4 12 28\ndirect\n0.367112 0.016485 0.250000 Zn\n0.867112 0.483515 0.750000 Zn\n0.632888 0.983515 0.750000 Zn\n0.132888 0.516485 0.250000 Zn\n0.704231 0.682084 0.978277 Mo\n0.204231 0.817916 0.021723 Mo\n0.295769 0.317916 0.478277 Mo\n0.795769 0.182084 0.521723 Mo\n0.715278 0.787607 0.250000 Mo\n0.215278 0.712393 0.750000 Mo\n0.284722 0.212393 0.750000 Mo\n0.784722 0.287607 0.250000 Mo\n0.204231 0.817916 0.478277 Mo\n0.704231 0.682084 0.521723 Mo\n0.795769 0.182084 0.978277 Mo\n0.295769 0.317916 0.021723 Mo\n0.062431 0.269554 0.888815 O\n0.562431 0.230446 0.111185 O\n0.937569 0.730446 0.388815 O\n0.437569 0.769554 0.611185 O\n0.937569 0.730446 0.111185 O\n0.437569 0.769554 0.888815 O\n0.062431 0.269554 0.611185 O\n0.562431 0.230446 0.388815 O\n0.509085 0.252836 0.884548 O\n0.009085 0.247164 0.115452 O\n0.490915 0.747164 0.384548 O\n0.990915 0.752836 0.615452 O\n0.490915 0.747164 0.115452 O\n0.990915 0.752836 0.884548 O\n0.509085 0.252836 0.615452 O\n0.009085 0.247164 0.384548 O\n0.804265 0.476001 0.250000 O\n0.304265 0.023999 0.750000 O\n0.195735 0.523999 0.750000 O\n0.695735 0.976001 0.250000 O\n0.769602 0.015445 0.596839 O\n0.269602 0.484555 0.403161 O\n0.230398 0.984555 0.096839 O\n0.730398 0.515445 0.903161 O\n0.230398 0.984555 0.403161 O\n0.730398 0.515445 0.596839 O\n0.769602 0.015445 0.903161 O\n0.269602 0.484555 0.096839 O\n",
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{
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{
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{
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{
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"structure_string": "Rb2 Li2 Cl4\n1.0\n2.090232 -7.295998 0.000000\n2.090232 7.295998 0.000000\n0.000000 0.000000 7.318562\nRb Li Cl\n2 2 4\ndirect\n0.370689 0.629311 0.250000 Rb\n0.629311 0.370689 0.750000 Rb\n0.103906 0.896094 0.250000 Li\n0.896094 0.103906 0.750000 Li\n0.690000 0.310000 0.250000 Cl\n0.310000 0.690000 0.750000 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-Li-Rb",
"density": 2.4297952908156355,
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"formula_full": "Rb2 Li2 Cl4",
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"updated_at": "2021-11-28T01:34:38.076000Z",
"spacegroup": 63
},
{
"id": "mp-567794",
"created_at": "2022-09-04T14:39:14.477527Z",
"structure_string": "Zn4 H64 C16 Br16 N8\n1.0\n12.259632 0.000000 0.000000\n0.000000 8.943297 0.000000\n0.000000 8.904052 14.049557\nZn H C Br N\n4 64 16 16 8\ndirect\n0.799576 0.258761 0.919184 Zn\n0.200424 0.741239 0.080816 Zn\n0.700424 0.258761 0.419184 Zn\n0.299576 0.741239 0.580816 Zn\n0.697571 0.560674 0.571464 H\n0.990576 0.779304 0.259771 H\n0.316037 0.563950 0.864787 H\n0.490576 0.220696 0.240229 H\n0.183963 0.563950 0.364787 H\n0.900266 0.774388 0.814417 H\n0.578230 0.918681 0.790764 H\n0.042991 0.394251 0.317344 H\n0.925612 0.969846 0.870102 H\n0.716019 0.823803 0.043893 H\n0.400266 0.225612 0.685583 H\n0.977512 0.718247 0.556565 H\n0.802429 0.560674 0.071464 H\n0.425612 0.030154 0.629898 H\n0.783981 0.823803 0.543893 H\n0.175119 0.398436 0.489950 H\n0.216019 0.176197 0.456107 H\n0.476635 0.330904 0.576806 H\n0.957009 0.605749 0.682656 H\n0.599734 0.774388 0.314417 H\n0.324881 0.398436 0.989950 H\n0.932045 0.103385 0.698558 H\n0.023365 0.330904 0.076806 H\n0.054817 0.157387 0.390578 H\n0.445183 0.157387 0.890578 H\n0.067955 0.896615 0.301442 H\n0.228535 0.327924 0.338292 H\n0.046156 0.753567 0.812082 H\n0.561779 0.060300 0.622845 H\n0.522488 0.718247 0.056565 H\n0.683963 0.436050 0.135213 H\n0.283981 0.176197 0.956107 H\n0.302429 0.439326 0.428536 H\n0.675119 0.601564 0.010050 H\n0.078230 0.081319 0.709236 H\n0.061779 0.939700 0.877155 H\n0.421770 0.081319 0.209236 H\n0.554817 0.842613 0.109422 H\n0.074388 0.030154 0.129898 H\n0.976635 0.669096 0.923194 H\n0.477512 0.281753 0.943435 H\n0.546156 0.246433 0.687918 H\n0.197571 0.439326 0.928536 H\n0.509424 0.779304 0.759771 H\n0.271465 0.327924 0.838292 H\n0.457009 0.394251 0.817344 H\n0.542991 0.605749 0.182656 H\n0.438221 0.939700 0.377155 H\n0.432045 0.896615 0.801442 H\n0.938221 0.060300 0.122845 H\n0.771465 0.672076 0.661708 H\n0.523365 0.669096 0.423194 H\n0.453844 0.753567 0.312082 H\n0.728535 0.672076 0.161708 H\n0.921770 0.918681 0.290764 H\n0.574388 0.969846 0.370102 H\n0.099734 0.225612 0.185583 H\n0.567955 0.103385 0.198558 H\n0.953844 0.246433 0.187918 H\n0.009424 0.220696 0.740229 H\n0.022488 0.281753 0.443435 H\n0.816037 0.436050 0.635213 H\n0.945183 0.842613 0.609422 H\n0.824881 0.601564 0.510050 H\n0.996443 0.900507 0.260748 C\n0.522338 0.773696 0.347561 C\n0.503557 0.900507 0.760748 C\n0.213694 0.434994 0.422377 C\n0.477662 0.226304 0.652439 C\n0.022338 0.226304 0.152439 C\n0.568439 0.718095 0.113076 C\n0.977662 0.773696 0.847561 C\n0.431561 0.281905 0.886924 C\n0.496443 0.099493 0.239252 C\n0.931561 0.718095 0.613076 C\n0.786306 0.565006 0.577623 C\n0.003557 0.099493 0.739252 C\n0.713694 0.565006 0.077623 C\n0.068439 0.281905 0.386924 C\n0.286306 0.434994 0.922377 C\n0.212546 0.455574 0.679752 Br\n0.246221 0.883431 0.413635 Br\n0.746221 0.116569 0.086365 Br\n0.253779 0.883431 0.913635 Br\n0.762881 0.048467 0.374649 Br\n0.495977 0.710733 0.597651 Br\n0.753779 0.116569 0.586365 Br\n0.504023 0.289267 0.402349 Br\n0.712546 0.544426 0.820248 Br\n0.995977 0.289267 0.902349 Br\n0.787454 0.544426 0.320248 Br\n0.287454 0.455574 0.179752 Br\n0.237119 0.951533 0.625351 Br\n0.004023 0.710733 0.097651 Br\n0.737119 0.048467 0.874649 Br\n0.262881 0.951533 0.125351 Br\n0.007809 0.053095 0.160791 N\n0.187286 0.297854 0.400419 N\n0.492191 0.053095 0.660791 N\n0.312714 0.297854 0.900419 N\n0.812714 0.702146 0.599581 N\n0.507809 0.946905 0.339209 N\n0.687286 0.702146 0.099581 N\n0.992191 0.946905 0.839209 N\n",
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"Br",
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],
"chemical_system": "Br-C-H-N-Zn",
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"density_atomic": 0.07011097993185562,
"volume": 1540.4149265203628,
"volume_molar": 8.589440292880262,
"formula_full": "Zn4 H64 C16 Br16 N8",
"formula_reduced": "ZnH16C4(Br2N)2",
"formula_anonymous": "AB2C4D4E16",
"energy": -515.44594558,
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"energy_uncorrected": -504.0139455799999,
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"updated_at": "2021-11-28T01:34:41.531000Z",
"spacegroup": 14
},
{
"id": "mp-999266",
"created_at": "2022-09-04T14:39:23.530920Z",
"structure_string": "Re2 N2\n1.0\n1.398137 -2.421644 0.000000\n1.398137 2.421644 0.000000\n0.000000 0.000000 5.918377\nRe N\n2 2\ndirect\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
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],
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"density": 16.591293075924437,
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"volume": 40.076764239788844,
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"formula_full": "Re2 N2",
"formula_reduced": "ReN",
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"updated_at": "2021-11-28T01:34:32.401000Z",
"spacegroup": 194
}
]
}