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{
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"structure_string": "Sm4 Ag4 H16 C8 S4 O40\n1.0\n14.204656 0.000000 0.000000\n0.000000 6.696234 0.000000\n0.000000 1.200754 8.982678\nSm Ag H C S O\n4 4 16 8 4 40\ndirect\n0.909782 0.225795 0.214103 Sm\n0.409782 0.774205 0.285897 Sm\n0.090218 0.774205 0.785897 Sm\n0.590218 0.225795 0.714103 Sm\n0.745438 0.715667 0.226980 Ag\n0.245438 0.284333 0.273020 Ag\n0.254562 0.284333 0.773020 Ag\n0.754562 0.715667 0.726980 Ag\n0.098689 0.323617 0.046529 H\n0.598689 0.676383 0.453471 H\n0.901311 0.676383 0.953471 H\n0.401311 0.323617 0.546529 H\n0.097710 0.090438 0.098414 H\n0.597710 0.909562 0.401586 H\n0.902290 0.909562 0.901586 H\n0.402290 0.090438 0.598414 H\n0.023393 0.202483 0.522560 H\n0.523393 0.797517 0.977440 H\n0.976607 0.797517 0.477440 H\n0.476607 0.202483 0.022560 H\n0.050133 0.398800 0.410451 H\n0.550133 0.601200 0.089549 H\n0.949867 0.601200 0.589549 H\n0.449867 0.398800 0.910451 H\n0.778251 0.123339 0.516890 C\n0.278251 0.876661 0.983110 C\n0.221749 0.876661 0.483110 C\n0.721749 0.123339 0.016890 C\n0.763252 0.351219 0.474608 C\n0.263252 0.648781 0.025392 C\n0.236748 0.648781 0.525392 C\n0.736748 0.351219 0.974608 C\n0.973397 0.272048 0.807675 S\n0.473397 0.727952 0.692325 S\n0.026603 0.727952 0.192325 S\n0.526603 0.272048 0.307675 S\n0.705936 0.439246 0.550611 O\n0.205936 0.560754 0.949389 O\n0.294064 0.560754 0.449389 O\n0.794064 0.439246 0.050611 O\n0.833084 0.035802 0.437901 O\n0.333084 0.964198 0.062099 O\n0.166916 0.964198 0.562099 O\n0.666916 0.035802 0.937901 O\n0.090856 0.222859 0.135159 O\n0.590856 0.777141 0.364841 O\n0.909144 0.777141 0.864841 O\n0.409144 0.222859 0.635159 O\n0.927329 0.166284 0.945234 O\n0.427329 0.833716 0.554766 O\n0.072671 0.833716 0.054766 O\n0.572671 0.166284 0.445234 O\n0.037557 0.431439 0.852158 O\n0.537557 0.568561 0.647842 O\n0.962443 0.568561 0.147842 O\n0.462443 0.431439 0.352158 O\n0.903582 0.362128 0.699813 O\n0.403582 0.637872 0.800187 O\n0.096418 0.637872 0.300187 O\n0.596418 0.362128 0.199813 O\n0.031866 0.119102 0.741298 O\n0.531866 0.880898 0.758702 O\n0.968134 0.880898 0.258702 O\n0.468134 0.119102 0.241298 O\n0.012271 0.274044 0.422553 O\n0.512271 0.725956 0.077447 O\n0.987729 0.725956 0.577447 O\n0.487729 0.274044 0.922553 O\n0.730371 0.041545 0.628503 O\n0.230371 0.958455 0.871497 O\n0.269629 0.958455 0.371497 O\n0.769629 0.041545 0.128503 O\n0.808973 0.431601 0.361407 O\n0.308973 0.568399 0.138593 O\n0.191027 0.568399 0.638593 O\n0.691027 0.431601 0.861407 O\n",
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{
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],
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"density": 2.753508884829536,
"density_atomic": 0.07290994785018394,
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"volume_molar": 8.25969697903824,
"formula_full": "K8 Er2 P12 H12 Cl2 O42",
"formula_reduced": "K4ErP6H6ClO21",
"formula_anonymous": "ABC4D6E6F21",
"energy": -525.5083061500001,
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"updated_at": "2021-11-28T01:36:54.773000Z",
"spacegroup": 176
},
{
"id": "mp-695655",
"created_at": "2022-09-04T14:45:04.883192Z",
"structure_string": "K2 Ga2 B2 P4 H6 O20\n1.0\n7.189547 0.000000 0.000000\n2.476380 7.950529 0.000000\n2.161041 1.635309 8.099180\nK Ga B P H O\n2 2 2 4 6 20\ndirect\n0.229791 0.343642 0.621467 K\n0.735339 0.698554 0.385640 K\n0.684192 0.488030 0.972594 Ga\n0.937888 0.968359 0.524444 Ga\n0.757145 0.995573 0.999521 B\n0.243650 0.012153 0.997891 B\n0.978145 0.011113 0.801743 P\n0.546808 0.185890 0.906950 P\n0.454518 0.820008 0.092396 P\n0.021873 0.979810 0.200843 P\n0.080476 0.797217 0.213591 H\n0.581040 0.179661 0.736814 H\n0.989514 0.481452 0.000923 H\n0.402371 0.832378 0.262293 H\n0.512513 0.967086 0.527966 H\n0.915397 0.195361 0.759877 H\n0.877929 0.239590 0.473368 O\n0.365583 0.966121 0.507935 O\n0.738271 0.634282 0.753073 O\n0.129436 0.475353 0.291057 O\n0.605085 0.255305 0.368495 O\n0.677335 0.841954 0.036941 O\n0.809778 0.024575 0.139835 O\n0.474292 0.629493 0.093869 O\n0.682048 0.327632 0.447622 O\n0.055140 0.675413 0.943225 O\n0.918000 0.386101 0.031917 O\n0.322654 0.692407 0.548445 O\n0.537138 0.370424 0.915824 O\n0.185573 0.005612 0.851574 O\n0.327331 0.161917 0.975014 O\n0.340105 0.810913 0.631873 O\n0.854335 0.523660 0.659121 O\n0.219068 0.337769 0.248171 O\n0.687498 0.946667 0.567838 O\n0.122742 0.738525 0.509850 O\n",
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"formula_full": "K2 Ga2 B2 P4 H6 O20",
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},
{
"id": "mp-1220995",
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"structure_string": "Na2 Nd2 Ti2 Nb2 O12 F2\n1.0\n-3.613599 3.799198 5.171183\n3.613599 -3.799198 5.171183\n3.613599 3.799198 -5.171183\nNa Nd Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.921322 0.171322 0.750000 O\n0.316529 0.566529 0.750000 O\n0.936735 0.582520 0.765306 O\n0.317214 0.171429 0.734694 O\n0.936735 0.171429 0.354216 O\n0.317214 0.582520 0.145784 O\n0.078678 0.828678 0.250000 O\n0.683471 0.433471 0.250000 O\n0.063265 0.417480 0.234694 O\n0.682787 0.828571 0.265306 O\n0.063265 0.828571 0.645784 O\n0.682787 0.417480 0.854216 O\n0.622518 0.872518 0.750000 F\n0.377483 0.127483 0.250000 F\n",
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]
}