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{
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{
"id": "mp-1194017",
"created_at": "2022-09-04T14:44:05.381330Z",
"structure_string": "Th4 P4 O20\n1.0\n3.597887 -4.748578 0.000000\n3.597887 4.748578 0.000000\n0.000000 0.000000 12.903805\nTh P O\n4 4 20\ndirect\n0.289502 0.710498 0.424262 Th\n0.710498 0.289502 0.575738 Th\n0.210498 0.789502 0.924262 Th\n0.789502 0.210498 0.075738 Th\n0.103909 0.896091 0.638262 P\n0.896091 0.103909 0.361738 P\n0.396091 0.603909 0.138262 P\n0.603909 0.396091 0.861738 P\n0.000147 0.661801 0.578034 O\n0.661801 0.000147 0.421966 O\n0.161801 0.500147 0.078034 O\n0.500147 0.161801 0.921966 O\n0.999853 0.338199 0.421966 O\n0.338199 0.999853 0.578034 O\n0.838199 0.499853 0.921966 O\n0.499853 0.838199 0.078034 O\n0.152289 0.847711 0.751669 O\n0.847711 0.152289 0.248331 O\n0.347711 0.652289 0.251669 O\n0.652289 0.347711 0.748331 O\n0.943055 0.056945 0.630940 O\n0.056945 0.943055 0.369060 O\n0.556945 0.443055 0.130940 O\n0.443055 0.556945 0.869060 O\n0.464695 0.535305 0.552399 O\n0.535305 0.464695 0.447601 O\n0.035305 0.964695 0.052399 O\n0.964695 0.035305 0.947601 O\n",
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{
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"created_at": "2022-09-04T14:44:05.793404Z",
"structure_string": "Mg2 H2 O3\n1.0\n1.549814 -2.684357 0.000000\n1.549814 2.684357 0.000000\n0.000000 0.000000 7.536972\nMg H O\n2 2 3\ndirect\n0.333333 0.666667 0.162922 Mg\n0.666667 0.333333 0.837078 Mg\n0.333333 0.666667 0.568765 H\n0.666667 0.333333 0.431235 H\n0.333333 0.666667 0.697263 O\n0.666667 0.333333 0.302737 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "H-Mg-O",
"density": 2.611471628026901,
"density_atomic": 0.1116223828715199,
"volume": 62.7114367201529,
"volume_molar": 5.395101417008479,
"formula_full": "Mg2 H2 O3",
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"formula_anonymous": "A2B2C3",
"energy": -40.84316266,
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"updated_at": "2021-11-28T01:36:33.368000Z",
"spacegroup": 164
},
{
"id": "mp-581326",
"created_at": "2022-09-04T14:44:05.283853Z",
"structure_string": "Si4 Mo4 P12 O44\n1.0\n13.804322 -4.317640 0.000000\n13.804322 4.317640 0.000000\n12.453874 0.000000 7.355429\nSi Mo P O\n4 4 12 44\ndirect\n0.960754 0.960754 0.960754 Si\n0.460754 0.460754 0.460754 Si\n0.539246 0.539246 0.539246 Si\n0.039246 0.039246 0.039246 Si\n0.840508 0.840508 0.840508 Mo\n0.659492 0.659492 0.659492 Mo\n0.159492 0.159492 0.159492 Mo\n0.340508 0.340508 0.340508 Mo\n0.219464 0.511387 0.911213 P\n0.011387 0.719464 0.411213 P\n0.511387 0.911213 0.219464 P\n0.280536 0.588787 0.988613 P\n0.988613 0.280536 0.588787 P\n0.588787 0.988613 0.280536 P\n0.911213 0.219464 0.511387 P\n0.719464 0.411213 0.011387 P\n0.088787 0.780536 0.488613 P\n0.780536 0.488613 0.088787 P\n0.488613 0.088787 0.780536 P\n0.411213 0.011387 0.719464 P\n0.527038 0.438927 0.152471 O\n0.960399 0.281027 0.331107 O\n0.652471 0.938927 0.027038 O\n0.039601 0.718973 0.668893 O\n0.357979 0.592021 0.708119 O\n0.347529 0.061073 0.972962 O\n0.972962 0.347529 0.061073 O\n0.472962 0.561073 0.847529 O\n0.281027 0.331107 0.960399 O\n0.527888 0.972112 0.750000 O\n0.791881 0.907979 0.142021 O\n0.472112 0.027888 0.250000 O\n0.438927 0.152471 0.527038 O\n0.152471 0.527038 0.438927 O\n0.642021 0.407979 0.291881 O\n0.027038 0.652471 0.938927 O\n0.092021 0.857979 0.208119 O\n0.407979 0.291881 0.642021 O\n0.460399 0.831107 0.781027 O\n0.539601 0.168893 0.218973 O\n0.331107 0.960399 0.281027 O\n0.250000 0.472112 0.027888 O\n0.857979 0.208119 0.092021 O\n0.718973 0.668893 0.039601 O\n0.561073 0.847529 0.472962 O\n0.781027 0.460399 0.831107 O\n0.938927 0.027038 0.652471 O\n0.972112 0.750000 0.527888 O\n0.291881 0.642021 0.407979 O\n0.668893 0.039601 0.718973 O\n0.218973 0.539601 0.168893 O\n0.750000 0.527888 0.972112 O\n0.168893 0.218973 0.539601 O\n0.027888 0.250000 0.472112 O\n0.000000 0.000000 0.000000 O\n0.831107 0.781027 0.460399 O\n0.708119 0.357979 0.592021 O\n0.208119 0.092021 0.857979 O\n0.592021 0.708119 0.357979 O\n0.142021 0.791881 0.907979 O\n0.907979 0.142021 0.791881 O\n0.500000 0.500000 0.500000 O\n0.061073 0.972962 0.347529 O\n0.847529 0.472962 0.561073 O\n",
"nsites": 64,
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"elements": [
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"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Si",
"density": 2.9767065437839073,
"density_atomic": 0.07299287353246048,
"volume": 876.7979242732337,
"volume_molar": 8.250313309451927,
"formula_full": "Si4 Mo4 P12 O44",
"formula_reduced": "SiMoP3O11",
"formula_anonymous": "ABC3D11",
"energy": -519.68446651,
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"updated_at": "2021-11-28T01:36:35.530000Z",
"spacegroup": 167
},
{
"id": "mp-557442",
"created_at": "2022-09-04T14:44:05.290252Z",
"structure_string": "K4 Mo4 H16 O30\n1.0\n6.432891 0.000000 0.000000\n2.791079 9.479690 0.000000\n2.020283 1.964254 11.075366\nK Mo H O\n4 4 16 30\ndirect\n0.219837 0.622287 0.365742 K\n0.250161 0.734061 0.006270 K\n0.780163 0.377713 0.634258 K\n0.749839 0.265939 0.993730 K\n0.808439 0.893590 0.790660 Mo\n0.850868 0.470285 0.229864 Mo\n0.191561 0.106410 0.209340 Mo\n0.149132 0.529715 0.770136 Mo\n0.678080 0.113121 0.558812 H\n0.494990 0.685677 0.727897 H\n0.155884 0.121830 0.522608 H\n0.572180 0.301890 0.402664 H\n0.844116 0.878170 0.477392 H\n0.712519 0.771122 0.068357 H\n0.321920 0.886879 0.441188 H\n0.572515 0.811177 0.432123 H\n0.287481 0.228878 0.931643 H\n0.427485 0.188823 0.567877 H\n0.505010 0.314323 0.272103 H\n0.427820 0.698110 0.597336 H\n0.706369 0.933380 0.056566 H\n0.156132 0.075070 0.664644 H\n0.843868 0.924930 0.335356 H\n0.293631 0.066620 0.943434 H\n0.662317 0.522432 0.098216 O\n0.575303 0.207678 0.542593 O\n0.055628 0.620191 0.609354 O\n0.175075 0.151865 0.595766 O\n0.200707 0.474248 0.609106 O\n0.824925 0.848135 0.404234 O\n0.484836 0.936910 0.824281 O\n0.451843 0.631732 0.676895 O\n0.837067 0.927788 0.633507 O\n0.794284 0.084712 0.825443 O\n0.205716 0.915288 0.174557 O\n0.337683 0.477568 0.901784 O\n0.063482 0.549159 0.166759 O\n0.515164 0.063090 0.175719 O\n0.032568 0.716643 0.822288 O\n0.772872 0.849649 0.017049 O\n0.548157 0.368268 0.323105 O\n0.020258 0.993131 0.820598 O\n0.599990 0.635397 0.173334 O\n0.979742 0.006869 0.179402 O\n0.424697 0.792322 0.457407 O\n0.967432 0.283357 0.177712 O\n0.944372 0.379809 0.390646 O\n0.400010 0.364603 0.826666 O\n0.162933 0.072212 0.366493 O\n0.582565 0.781172 0.830443 O\n0.936518 0.450841 0.833241 O\n0.799293 0.525752 0.390894 O\n0.417435 0.218828 0.169557 O\n0.227128 0.150351 0.982951 O\n",
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"Mo",
"H",
"O"
],
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"density_atomic": 0.07995310689855474,
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"formula_full": "K4 Mo4 H16 O30",
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"energy": -328.43187941,
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{
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"created_at": "2022-09-04T14:44:05.297211Z",
"structure_string": "H20 N4 O4\n1.0\n4.902121 0.000000 0.000000\n0.000000 6.002447 0.000000\n0.000000 0.000000 8.767034\nH N O\n20 4 4\ndirect\n0.874145 0.709525 0.496102 H\n0.742452 0.698993 0.330782 H\n0.419200 0.404801 0.371216 H\n0.742093 0.312713 0.570980 H\n0.084665 0.412242 0.366891 H\n0.625855 0.290475 0.996102 H\n0.415335 0.587758 0.866891 H\n0.757907 0.687287 0.070980 H\n0.080800 0.595199 0.871216 H\n0.757548 0.301007 0.830782 H\n0.374145 0.790475 0.503898 H\n0.242452 0.801007 0.669218 H\n0.919200 0.095199 0.628784 H\n0.242093 0.187287 0.429020 H\n0.584665 0.087758 0.633109 H\n0.125855 0.209525 0.003898 H\n0.257548 0.198993 0.169218 H\n0.580800 0.904801 0.128784 H\n0.915335 0.912242 0.133109 H\n0.257907 0.812713 0.929020 H\n0.750297 0.810695 0.151752 N\n0.749703 0.189305 0.651752 N\n0.250297 0.689305 0.848248 N\n0.249703 0.310695 0.348248 N\n0.725807 0.635336 0.438779 O\n0.774193 0.364664 0.938779 O\n0.225807 0.864664 0.561221 O\n0.274193 0.135336 0.061221 O\n",
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{
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"structure_string": "Zr2 Zn6 N8\n1.0\n5.358265 0.000000 0.000000\n0.000000 5.844171 0.000000\n0.000000 0.000000 6.707405\nZr Zn N\n2 6 8\ndirect\n0.774045 0.332952 0.000000 Zr\n0.274045 0.667048 0.500000 Zr\n0.273381 0.164274 0.250018 Zn\n0.773381 0.835726 0.249982 Zn\n0.773381 0.835726 0.750018 Zn\n0.273381 0.164274 0.749982 Zn\n0.273543 0.675910 0.000000 Zn\n0.773543 0.324090 0.500000 Zn\n0.895173 0.161573 0.745777 N\n0.395173 0.838427 0.754223 N\n0.395173 0.838427 0.245777 N\n0.895173 0.161573 0.254223 N\n0.895351 0.674046 0.000000 N\n0.395351 0.325954 0.500000 N\n0.380693 0.337971 0.000000 N\n0.880693 0.662029 0.500000 N\n",
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{
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{
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{
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]
}