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{
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"structure_string": "Sr2 Ca6\n1.0\n3.986470 -6.904769 0.000000\n3.986470 6.904769 0.000000\n0.000000 0.000000 6.578790\nSr Ca\n2 6\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.164274 0.328547 0.250000 Ca\n0.671453 0.835726 0.250000 Ca\n0.164274 0.835726 0.250000 Ca\n0.835726 0.671453 0.750000 Ca\n0.328547 0.164274 0.750000 Ca\n0.835726 0.164274 0.750000 Ca\n",
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{
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"structure_string": "K2 Cd4 H16 C20 N30 O8\n1.0\n11.525154 0.000000 0.000000\n-1.269709 11.542187 0.000000\n-5.192218 -5.646749 8.726245\nK Cd H C N O\n2 4 16 20 30 8\ndirect\n0.499993 0.001694 0.503391 K\n0.003095 0.499963 0.501931 K\n0.257899 0.759646 0.995675 Cd\n0.756857 0.253240 0.992504 Cd\n0.241544 0.242095 0.505751 Cd\n0.746106 0.749520 0.512630 Cd\n0.320529 0.190365 0.938885 H\n0.291296 0.518490 0.000305 H\n0.518353 0.274911 0.994378 H\n0.380865 0.468784 0.823568 H\n0.481053 0.479568 0.765462 H\n0.659953 0.577309 0.755708 H\n0.178417 0.419943 0.071960 H\n0.423647 0.189205 0.083948 H\n0.647093 0.574261 0.201968 H\n0.447320 0.617637 0.092082 H\n0.627015 0.424148 0.079180 H\n0.692043 0.713069 0.219247 H\n0.851890 0.943439 0.293375 H\n0.941885 0.852012 0.293575 H\n0.675781 0.764550 0.042152 H\n0.767879 0.677423 0.045781 H\n0.029319 0.162645 0.000098 C\n0.227712 0.010738 0.605167 C\n0.013188 0.230252 0.609918 C\n0.770134 0.378925 0.782582 C\n0.378912 0.769641 0.784329 C\n0.859211 0.073057 0.598994 C\n0.069609 0.856242 0.594594 C\n0.524953 0.927194 0.787012 C\n0.928426 0.525213 0.788221 C\n0.841168 0.841277 0.872515 C\n0.260835 0.475606 0.401706 C\n0.475414 0.261037 0.400087 C\n0.406681 0.622630 0.393308 C\n0.620256 0.404185 0.388114 C\n0.160489 0.028548 0.999740 C\n0.138894 0.736188 0.211012 C\n0.737979 0.139142 0.213304 C\n0.983925 0.594821 0.215069 C\n0.593951 0.983880 0.214179 C\n0.975853 0.975955 0.134722 C\n0.133979 0.133550 0.998145 N\n0.582823 0.030421 0.805484 N\n0.034672 0.579716 0.808431 N\n0.194979 0.937335 0.001184 N\n0.937534 0.196722 0.001786 N\n0.279019 0.075028 0.572437 N\n0.076006 0.280542 0.575103 N\n0.724033 0.294274 0.797418 N\n0.296373 0.721137 0.801075 N\n0.067708 0.067869 0.257985 N\n0.806985 0.473703 0.760954 N\n0.468930 0.808365 0.758903 N\n0.218947 0.417004 0.445328 N\n0.420842 0.223582 0.449629 N\n0.188022 0.948393 0.657529 N\n0.951727 0.191614 0.663710 N\n0.806708 0.805393 0.746634 N\n0.290051 0.531652 0.338225 N\n0.527544 0.287919 0.331745 N\n0.042475 0.709924 0.235104 N\n0.710562 0.041897 0.235434 N\n0.505104 0.705473 0.427161 N\n0.703289 0.503001 0.423395 N\n0.772460 0.970564 0.551919 N\n0.967644 0.769974 0.550421 N\n0.225912 0.772314 0.192901 N\n0.775546 0.226920 0.197486 N\n0.920038 0.497102 0.200640 N\n0.494873 0.920877 0.199257 N\n0.869842 0.870018 0.005310 N\n0.582081 0.333745 0.985935 O\n0.353768 0.580338 0.998119 O\n0.410169 0.413633 0.758000 O\n0.561953 0.566369 0.718999 O\n0.410002 0.182184 0.991342 O\n0.642861 0.665207 0.247669 O\n0.912040 0.912447 0.354873 O\n0.687475 0.686745 0.053008 O\n",
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"formula_full": "K2 Cd4 H16 C20 N30 O8",
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"spacegroup": 1
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{
"id": "mp-1195932",
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"structure_string": "Sc6 H40 N10 F28\n1.0\n8.204084 0.000000 0.000000\n0.000000 8.204084 0.000000\n-4.102042 -4.102042 12.712401\nSc H N F\n6 40 10 28\ndirect\n0.501568 0.001568 0.003135 Sc\n0.748432 0.748432 0.496865 Sc\n0.998432 0.498432 0.996865 Sc\n0.251568 0.251568 0.503135 Sc\n0.250000 0.750000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.669037 0.263008 0.545913 H\n0.876876 0.282905 0.545913 H\n0.373124 0.467095 0.954087 H\n0.580963 0.486992 0.954087 H\n0.717095 0.330963 0.454087 H\n0.736992 0.123124 0.454087 H\n0.513008 0.626876 0.045913 H\n0.532905 0.419037 0.045913 H\n0.295567 0.349673 0.287503 H\n0.991935 0.937830 0.287503 H\n0.258065 0.812170 0.212497 H\n0.954433 0.400327 0.212497 H\n0.062170 0.704433 0.712497 H\n0.650327 0.008065 0.712497 H\n0.599673 0.741935 0.787503 H\n0.187830 0.045567 0.787503 H\n0.477559 0.449460 0.292234 H\n0.814675 0.842774 0.292234 H\n0.435325 0.907226 0.207766 H\n0.772441 0.300540 0.207766 H\n0.157226 0.522441 0.707766 H\n0.550540 0.185325 0.707766 H\n0.699460 0.564675 0.792234 H\n0.092774 0.227559 0.792234 H\n0.389633 0.273612 0.193135 H\n0.803501 0.919522 0.193134 H\n0.446499 0.830478 0.306865 H\n0.860367 0.476388 0.306866 H\n0.080478 0.610367 0.806865 H\n0.726388 0.196499 0.806865 H\n0.523612 0.553501 0.693135 H\n0.169522 0.139633 0.693134 H\n0.292268 0.454096 0.195412 H\n0.903144 0.741316 0.195412 H\n0.346856 0.008684 0.304588 H\n0.957732 0.295904 0.304588 H\n0.258684 0.707732 0.804588 H\n0.545904 0.096856 0.804588 H\n0.704096 0.653144 0.695412 H\n0.991316 0.042268 0.695412 H\n0.750000 0.250000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.632363 0.631727 0.742845 N\n0.110481 0.111118 0.742845 N\n0.139519 0.638882 0.757155 N\n0.617637 0.118273 0.757155 N\n0.888882 0.367637 0.257155 N\n0.368273 0.889519 0.257155 N\n0.881727 0.860481 0.242845 N\n0.361118 0.382363 0.242845 N\n0.119499 0.443438 0.883169 F\n0.763669 0.439731 0.883169 F\n0.486331 0.310269 0.616831 F\n0.130501 0.306562 0.616831 F\n0.560269 0.880501 0.116831 F\n0.556562 0.236331 0.116831 F\n0.693438 0.513669 0.383169 F\n0.689731 0.869499 0.383169 F\n0.228541 0.553636 0.108592 F\n0.880051 0.554956 0.108592 F\n0.369949 0.195044 0.391408 F\n0.021459 0.196364 0.391408 F\n0.445044 0.771459 0.891408 F\n0.446364 0.119949 0.891408 F\n0.803636 0.630051 0.608592 F\n0.804956 0.978541 0.608592 F\n0.499380 0.749143 0.496324 F\n0.996944 0.747182 0.496324 F\n0.253056 0.002818 0.003676 F\n0.750620 0.000857 0.003676 F\n0.252818 0.500620 0.503676 F\n0.250857 0.003056 0.503676 F\n0.999143 0.746944 0.996324 F\n0.997182 0.249380 0.996324 F\n0.328137 0.828137 0.656274 F\n0.921863 0.921863 0.843726 F\n0.171863 0.671863 0.343726 F\n0.078137 0.078137 0.156274 F\n",
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{
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"structure_string": "K4 Ga4 P8 H8\n1.0\n0.000000 -8.113233 0.000000\n-10.640046 0.000000 0.000000\n0.000000 0.000000 -6.975772\nK Ga P H\n4 4 8 8\ndirect\n0.750000 0.775226 0.297569 K\n0.250000 0.224774 0.702431 K\n0.250000 0.724774 0.797569 K\n0.750000 0.275226 0.202431 K\n0.750000 0.963996 0.792741 Ga\n0.250000 0.036004 0.207259 Ga\n0.250000 0.536004 0.292741 Ga\n0.750000 0.463996 0.707259 Ga\n0.002002 0.941036 0.615303 P\n0.997998 0.058964 0.384697 P\n0.997998 0.558964 0.115303 P\n0.502002 0.058964 0.384697 P\n0.002002 0.441036 0.884697 P\n0.497998 0.941036 0.615303 P\n0.497998 0.441036 0.884697 P\n0.502002 0.558964 0.115303 P\n0.750000 0.594350 0.596211 H\n0.250000 0.405650 0.403789 H\n0.250000 0.905650 0.096211 H\n0.750000 0.094350 0.903789 H\n0.750000 0.844246 0.931906 H\n0.250000 0.155754 0.068094 H\n0.250000 0.655754 0.431906 H\n0.750000 0.344246 0.568094 H\n",
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{
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"structure_string": "Cu2 H22 C8 N4 O20\n1.0\n6.979378 0.000000 0.000000\n-0.876768 8.953616 0.000000\n-1.392808 -3.036955 8.664281\nCu H C N O\n2 22 8 4 20\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.365194 0.601531 0.678384 H\n0.634806 0.398469 0.321616 H\n0.174760 0.264769 0.289842 H\n0.825240 0.735231 0.710158 H\n0.973598 0.328688 0.365156 H\n0.026402 0.671312 0.634844 H\n0.178073 0.292679 0.475792 H\n0.821927 0.707321 0.524208 H\n0.194384 0.450963 0.417729 H\n0.805616 0.549037 0.582271 H\n0.284091 0.508697 0.991670 H\n0.715909 0.491303 0.008330 H\n0.346130 0.323863 0.931613 H\n0.653870 0.676137 0.068387 H\n0.118245 0.358822 0.860579 H\n0.881755 0.641178 0.139421 H\n0.177432 0.359446 0.044481 H\n0.822568 0.640554 0.955519 H\n0.006092 0.944078 0.315787 H\n0.993908 0.055922 0.684213 H\n0.791497 0.976017 0.256189 H\n0.208503 0.023983 0.743811 H\n0.628706 0.000659 0.865485 C\n0.371294 0.999341 0.134515 C\n0.715529 0.176300 0.960563 C\n0.284471 0.823700 0.039437 C\n0.559561 0.319504 0.640554 C\n0.440439 0.680496 0.359446 C\n0.764875 0.267636 0.648866 C\n0.235125 0.732364 0.351134 C\n0.129365 0.334024 0.386753 N\n0.870635 0.665976 0.613247 N\n0.231396 0.387097 0.956967 N\n0.768604 0.612903 0.043033 N\n0.742352 0.898458 0.880811 O\n0.257648 0.101542 0.119189 O\n0.895278 0.198090 0.030093 O\n0.104722 0.801910 0.969907 O\n0.465939 0.967025 0.779048 O\n0.534061 0.032975 0.220952 O\n0.615814 0.283619 0.959342 O\n0.384186 0.716381 0.040658 O\n0.414332 0.204522 0.571135 O\n0.585668 0.795478 0.428865 O\n0.763099 0.116180 0.589698 O\n0.236901 0.883820 0.410302 O\n0.542152 0.459065 0.703537 O\n0.457848 0.540935 0.296463 O\n0.914705 0.365939 0.716495 O\n0.085295 0.634061 0.283505 O\n0.927934 0.983212 0.242245 O\n0.072066 0.016788 0.757755 O\n0.265131 0.648551 0.626617 O\n0.734869 0.351449 0.373383 O\n",
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"formula_full": "Cu2 H22 C8 N4 O20",
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{
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"structure_string": "Mg14 Si1 B1\n1.0\n6.169678 -0.000000 0.000000\n-3.084839 5.343098 -0.000000\n-0.000000 0.000000 10.024409\nMg Si B\n14 1 1\ndirect\n0.166726 0.833362 0.125000 Mg\n0.165662 0.832830 0.625000 Mg\n0.666638 0.333274 0.125000 Mg\n0.667170 0.334338 0.625000 Mg\n0.666638 0.833362 0.125000 Mg\n0.667170 0.832830 0.625000 Mg\n0.328910 0.171090 0.379779 Mg\n0.328910 0.171090 0.870221 Mg\n0.328910 0.657820 0.379779 Mg\n0.328910 0.657820 0.870221 Mg\n0.842180 0.171090 0.379779 Mg\n0.842180 0.171090 0.870221 Mg\n0.833333 0.666667 0.375068 Mg\n0.833333 0.666667 0.874932 Mg\n0.166667 0.333333 0.125000 Si\n0.166667 0.333333 0.625000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Si",
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],
"chemical_system": "B-Mg-Si",
"density": 1.9053055877215745,
"density_atomic": 0.048417857354123954,
"volume": 330.4565892492393,
"volume_molar": 12.437850597052638,
"formula_full": "Mg14 Si1 B1",
"formula_reduced": "Mg14SiB",
"formula_anonymous": "ABC14",
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"energy_per_atom": -1.969986605625,
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"energy_uncorrected": -31.51978569,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.681000Z",
"spacegroup": 187
},
{
"id": "mp-23885",
"created_at": "2022-09-04T14:45:31.608433Z",
"structure_string": "Sr1 H12 Cl2 O6\n1.0\n3.998480 -6.925570 0.000000\n3.998480 6.925570 0.000000\n0.000000 0.000000 4.195791\nSr H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.887185 0.643291 0.497226 H\n0.356709 0.243894 0.497226 H\n0.756106 0.112815 0.497226 H\n0.243894 0.356709 0.502774 H\n0.112815 0.756106 0.502774 H\n0.643291 0.887185 0.502774 H\n0.900219 0.344919 0.906925 H\n0.655081 0.555300 0.906925 H\n0.444700 0.099781 0.906925 H\n0.344919 0.900219 0.093075 H\n0.099781 0.444700 0.093075 H\n0.555300 0.655081 0.093075 H\n0.666667 0.333333 0.618776 Cl\n0.333333 0.666667 0.381224 Cl\n0.224717 0.224717 0.500000 O\n0.000000 0.775283 0.500000 O\n0.775283 0.000000 0.500000 O\n0.678278 0.678278 0.000000 O\n0.000000 0.321722 0.000000 O\n0.321722 0.000000 0.000000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sr",
"density": 1.9052139312161822,
"density_atomic": 0.09037014949229834,
"volume": 232.3776171443613,
"volume_molar": 6.663860571032061,
"formula_full": "Sr1 H12 Cl2 O6",
"formula_reduced": "SrH12(ClO3)2",
"formula_anonymous": "AB2C6D12",
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"energy_per_atom": -5.102499016190476,
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"energy_uncorrected": -101.80247934,
"band_gap": 5.0515,
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"updated_at": "2021-11-28T01:37:07.095000Z",
"spacegroup": 150
},
{
"id": "mp-1100162",
"created_at": "2022-09-04T14:48:21.060456Z",
"structure_string": "Rb1 Mg6 C1\n1.0\n4.214811 -7.490094 0.000000\n4.214811 7.490094 0.000000\n0.000000 0.000000 3.358759\nRb Mg C\n1 6 1\ndirect\n0.798425 0.201575 0.500000 Rb\n0.251251 0.133454 0.500000 Mg\n0.866546 0.748749 0.500000 Mg\n0.255713 0.435605 0.000000 Mg\n0.564395 0.744287 0.000000 Mg\n0.574816 0.425184 0.000000 Mg\n0.210510 0.789490 0.000000 Mg\n0.478349 0.521651 0.500000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"C"
],
"chemical_system": "C-Mg-Rb",
"density": 1.9051631250488494,
"density_atomic": 0.037723829668985784,
"volume": 212.06754643410738,
"volume_molar": 15.963757690675383,
"formula_full": "Rb1 Mg6 C1",
"formula_reduced": "RbMg6C",
"formula_anonymous": "ABC6",
"energy": -16.3336911,
"energy_per_atom": -2.0417113875,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -16.3336911,
"band_gap": 0.0,
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"total_magnetization": 0.0309967,
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"updated_at": "2021-11-28T01:39:27.195000Z",
"spacegroup": 38
}
]
}