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{
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"structure_string": "Na2 P2 H12 N2 O8 F2\n1.0\n5.928538 0.000008 -0.020564\n0.000011 8.731929 -0.000395\n-0.079145 -0.000217 4.806280\nF H N Na O P\n2 12 2 2 8 2\ndirect\n0.491768 0.829162 0.184034 F\n0.991767 0.170839 0.684039 F\n0.603156 0.355535 0.013077 H\n0.529224 0.520807 0.173329 H\n0.034232 0.489414 0.311448 H\n0.358003 0.200353 0.407340 H\n0.615882 0.214806 0.425826 H\n0.832892 0.580411 0.491627 H\n0.103164 0.644473 0.513097 H\n0.029222 0.479208 0.673313 H\n0.534234 0.510583 0.811450 H\n0.858008 0.799647 0.907338 H\n0.115891 0.785195 0.925819 H\n0.332899 0.419594 0.991618 H\n0.002931 0.547473 0.496864 N\n0.502935 0.452527 0.996856 N\n0.991966 0.955296 0.389512 Na\n0.491974 0.044665 0.889435 Na\n0.981252 0.773227 0.041451 O\n0.772388 0.177883 0.117792 O\n0.196466 0.128676 0.133286 O\n0.546364 0.607200 0.495132 O\n0.481266 0.226781 0.541460 O\n0.272387 0.822122 0.617789 O\n0.696503 0.871341 0.633302 O\n0.046365 0.392798 0.995156 O\n0.002655 0.220711 0.009912 P\n0.502621 0.779274 0.509892 P\n",
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{
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"structure_string": "Fe3 P1 H6 Pb1 S1 O14\n1.0\n3.623895 -2.092257 -5.536698\n0.000000 4.184513 -5.536698\n3.623895 2.092257 5.536698\nFe H O P Pb S\n3 6 14 1 1 1\ndirect\n0.501378 0.992071 0.007928 Fe\n0.992070 0.501379 0.007928 Fe\n0.992071 0.992071 0.498621 Fe\n0.307211 0.307210 0.294252 H\n0.683484 0.297550 0.316515 H\n0.297550 0.683484 0.316516 H\n0.307210 0.705748 0.692789 H\n0.705748 0.307210 0.692789 H\n0.683484 0.683484 0.702450 H\n0.256563 0.256564 0.125625 O\n0.831471 0.483404 0.168527 O\n0.483404 0.831471 0.168527 O\n0.739335 0.126118 0.260663 O\n0.126119 0.739335 0.260664 O\n0.590130 0.590131 0.409869 O\n0.169275 0.169275 0.495008 O\n0.831473 0.831471 0.516596 O\n0.399846 0.399848 0.600152 O\n0.256563 0.874374 0.743435 O\n0.874373 0.256564 0.743436 O\n0.169274 0.504992 0.830724 O\n0.504992 0.169275 0.830725 O\n0.739336 0.739335 0.873881 O\n0.682704 0.682706 0.317294 P\n0.000000 0.000000 0.000000 Pb\n0.310631 0.310633 0.689367 S\n",
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{
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"structure_string": "H4 Pb4 C4 S4 N4 O4\n1.0\n11.152638 0.000000 0.000000\n0.000000 8.582154 0.000000\n0.000000 0.000000 4.136211\nC H N O Pb S\n4 4 4 4 4 4\ndirect\n0.874507 0.448202 0.249999 C\n0.625493 0.948203 0.249999 C\n0.374507 0.051797 0.750000 C\n0.125493 0.551797 0.750000 C\n0.437909 0.298190 0.249999 H\n0.062091 0.798189 0.249999 H\n0.937909 0.201811 0.750000 H\n0.562090 0.701811 0.750000 H\n0.946339 0.346517 0.249999 N\n0.553660 0.846517 0.249999 N\n0.446339 0.153482 0.750000 N\n0.053661 0.653483 0.750000 N\n0.492822 0.387066 0.249999 O\n0.007179 0.887066 0.249999 O\n0.992822 0.112934 0.750000 O\n0.507179 0.612934 0.750000 O\n0.108709 0.137012 0.249999 Pb\n0.391290 0.637013 0.249999 Pb\n0.608709 0.362987 0.750000 Pb\n0.891290 0.862987 0.750000 Pb\n0.728836 0.083089 0.249999 S\n0.771165 0.583088 0.249999 S\n0.228836 0.416912 0.750000 S\n0.271165 0.916912 0.750000 S\n",
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{
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"structure_string": "Hf1 Zr1 Ti1 Ni2 As4 Pd2\n1.0\n6.440917 0.000000 0.000000\n0.000000 3.833350 0.000000\n-0.082885 0.000000 7.532365\nAs Hf Ni Pd Ti Zr\n4 1 2 2 1 1\ndirect\n0.262464 0.000000 0.137297 As\n0.743304 0.000000 0.363155 As\n0.244265 0.500000 0.610206 As\n0.768492 0.500000 0.889456 As\n0.532765 0.000000 0.686579 Hf\n0.636873 0.000000 0.056548 Ni\n0.155963 0.000000 0.444240 Ni\n0.850537 0.500000 0.568731 Pd\n0.365632 0.500000 0.934762 Pd\n0.464715 0.500000 0.314933 Ti\n0.972971 0.500000 0.191351 Zr\n",
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"structure_string": "Sr1 Ca1 B5 H2 Cl1 O10\n1.0\n6.579926 -0.030561 0.003137\n1.401266 6.276865 0.026283\n3.057041 2.476601 4.999179\nB Ca Cl H O Sr\n5 1 1 2 10 1\ndirect\n0.162080 0.499761 0.002800 B\n0.224857 0.272086 0.406079 B\n0.827460 0.393925 0.440278 B\n0.376296 0.358195 0.648862 B\n0.266852 0.943299 0.788809 B\n0.257151 0.836848 0.302239 Ca\n0.792123 0.875961 0.543692 Cl\n0.732661 0.831042 0.226795 H\n0.758929 0.892956 0.941232 H\n0.669887 0.927941 0.095528 O\n0.277052 0.301620 0.145251 O\n0.901967 0.470461 0.171471 O\n0.388118 0.411091 0.390544 O\n0.984043 0.334460 0.546152 O\n0.252175 0.012164 0.557091 O\n0.603528 0.397886 0.616179 O\n0.208091 0.516901 0.748923 O\n0.303034 0.105551 0.848962 O\n0.230342 0.715497 0.987502 O\n0.713253 0.378023 0.966692 Sr\n",
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{
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"structure_string": "Ba2 Ca1 Sm2 Ti3 Cu2 O14\n1.0\n3.863949 0.000000 0.000000\n0.000000 3.863949 0.000000\n0.000000 0.000000 20.091580\nBa Ca Cu O Sm Ti\n2 1 2 14 2 3\ndirect\n0.000000 0.000000 0.170766 Ba\n0.000000 0.000000 0.829234 Ba\n0.000000 0.000000 0.000000 Ca\n0.499999 0.499999 0.073238 Cu\n0.499999 0.499999 0.926762 Cu\n0.499999 0.000000 0.076249 O\n0.000000 0.499999 0.076249 O\n0.499999 0.499999 0.209532 O\n0.499999 0.000000 0.318098 O\n0.000000 0.499999 0.318098 O\n0.499999 0.499999 0.405114 O\n0.499999 0.000000 0.500000 O\n0.000000 0.499999 0.500000 O\n0.499999 0.499999 0.594886 O\n0.499999 0.000000 0.681902 O\n0.000000 0.499999 0.681902 O\n0.499999 0.499999 0.790468 O\n0.499999 0.000000 0.923750 O\n0.000000 0.499999 0.923750 O\n0.000000 0.000000 0.394837 Sm\n0.000000 0.000000 0.605163 Sm\n0.499999 0.499999 0.298492 Ti\n0.499999 0.499999 0.500000 Ti\n0.499999 0.499999 0.701508 Ti\n",
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"created_at": "2022-09-04T15:54:47.326817Z",
"updated_at": "2022-09-04T15:54:47.326828Z",
"structure_string": "Sr2 Ca2 Yb1 Pr2 Pb3 N2\n1.0\n2.480633 -12.862612 0.000000\n2.480633 12.862612 0.000000\n0.000000 0.000000 5.056075\nCa N Pb Pr Sr Yb\n2 2 3 2 2 1\ndirect\n0.903877 0.096123 0.000000 Ca\n0.096123 0.903877 0.000000 Ca\n0.594407 0.405593 0.000000 N\n0.405593 0.594407 0.000000 N\n0.000000 0.000000 0.500000 Pb\n0.810369 0.189631 0.500000 Pb\n0.189631 0.810369 0.500000 Pb\n0.593894 0.406106 0.500000 Pr\n0.406106 0.593894 0.500000 Pr\n0.697310 0.302690 0.000000 Sr\n0.302690 0.697310 0.000000 Sr\n0.500000 0.500000 0.000000 Yb\n",
"nsites": 12,
"nelements": 6,
"elements": [
"Ca",
"N",
"Pb",
"Pr",
"Sr",
"Yb"
],
"chemical_system": "Ca-N-Pb-Pr-Sr-Yb",
"density": 6.998574795973229,
"density_atomic": 0.037191702282120244,
"volume": 322.65261506378937,
"volume_molar": 16.192162204135297,
"formula_full": "Sr2 Ca2 Yb1 Pr2 Pb3 N2",
"formula_reduced": "Sr2Ca2YbPr2Pb3N2",
"formula_anonymous": "AB2C2D2E2F3",
"formation_energy": -0.7942831929739173,
"spacegroup": 65
},
{
"id": "oqmd-15082",
"created_at": "2022-09-04T15:17:43.047017Z",
"updated_at": "2022-09-04T15:17:43.047044Z",
"structure_string": "Mn4 Si4 Sn1 B2 H2 O18\n1.0\n6.977120 -0.002677 -0.000510\n1.670081 7.153373 0.017895\n3.488823 -0.786842 6.760517\nB H Mn O Si Sn\n2 2 4 18 4 1\ndirect\n0.747941 0.120546 0.435065 B\n0.252059 0.879454 0.564935 B\n0.330241 0.052438 0.332393 H\n0.669758 0.947563 0.667606 H\n0.189730 0.725647 0.264089 Mn\n0.692745 0.714481 0.265487 Mn\n0.307255 0.285518 0.734513 Mn\n0.810270 0.274352 0.735912 Mn\n0.723784 0.191768 0.022036 O\n0.120692 0.222973 0.034782 O\n0.512493 0.545716 0.204102 O\n0.299327 0.272269 0.267247 O\n0.981885 0.552451 0.268240 O\n0.855229 0.952583 0.294038 O\n0.358011 0.917812 0.354931 O\n0.564889 0.251333 0.413677 O\n0.909940 0.226529 0.425114 O\n0.090061 0.773471 0.574886 O\n0.435111 0.748666 0.586323 O\n0.641989 0.082187 0.645069 O\n0.144772 0.047418 0.705962 O\n0.018116 0.447548 0.731759 O\n0.700673 0.727730 0.732752 O\n0.487508 0.454284 0.795898 O\n0.879309 0.777028 0.965218 O\n0.276217 0.808232 0.977963 O\n0.530990 0.325735 0.223760 Si\n0.072532 0.327836 0.243717 Si\n0.927467 0.672165 0.756283 Si\n0.469009 0.674266 0.776241 Si\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 31,
"nelements": 6,
"elements": [
"B",
"H",
"Mn",
"O",
"Si",
"Sn"
],
"chemical_system": "B-H-Mn-O-Si-Sn",
"density": 3.7505976400083494,
"density_atomic": 0.0918358770903289,
"volume": 337.5587077968308,
"volume_molar": 6.5575033971491115,
"formula_full": "Mn4 Si4 Sn1 B2 H2 O18",
"formula_reduced": "Mn4Si4SnB2(HO9)2",
"formula_anonymous": "AB2C2D4E4F18",
"formation_energy": -2.51104811954467,
"spacegroup": 2
}
]
}