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{
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"structure_string": "Ho2 Co2 Sn4\n1.0\n4.453636 -0.000000 0.000000\n-0.000000 3.993617 -1.081253\n-0.000000 0.845116 11.037300\nHo Co Sn\n2 2 4\ndirect\n0.750001 0.843098 0.686195 Ho\n0.250000 0.156903 0.313806 Ho\n0.750001 0.250582 0.501162 Co\n0.250000 0.749420 0.498838 Co\n0.750001 0.457546 0.915090 Sn\n0.250000 0.542456 0.084911 Sn\n0.750001 0.683245 0.366488 Sn\n0.250000 0.316757 0.633512 Sn\n",
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{
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"updated_at": "2022-09-04T14:36:03.330802Z",
"structure_string": "Ta6 Fe16 Si7\n1.0\n6.849389 0.000000 3.954496\n2.283130 6.457665 3.954496\n0.000000 0.000000 7.908993\nTa Fe Si\n6 16 7\ndirect\n0.796846 0.796847 0.203154 Ta\n0.203154 0.796847 0.796846 Ta\n0.203154 0.796847 0.203154 Ta\n0.796846 0.203154 0.796846 Ta\n0.203154 0.203154 0.796846 Ta\n0.796846 0.203154 0.203154 Ta\n0.172998 0.172998 0.481006 Fe\n0.827002 0.827003 0.827002 Fe\n0.827002 0.827003 0.518994 Fe\n0.380278 0.380278 0.380278 Fe\n0.619722 0.619723 0.140834 Fe\n0.140833 0.619723 0.619722 Fe\n0.619722 0.140834 0.619722 Fe\n0.859166 0.380278 0.380278 Fe\n0.380278 0.859167 0.380278 Fe\n0.172998 0.481007 0.172998 Fe\n0.481006 0.172998 0.172998 Fe\n0.619722 0.619723 0.619722 Fe\n0.518994 0.827003 0.827002 Fe\n0.380278 0.380278 0.859166 Fe\n0.172998 0.172998 0.172998 Fe\n0.827002 0.518994 0.827002 Fe\n0.500000 -0.000000 0.500000 Si\n-0.000000 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n-0.000000 -0.000000 0.500000 Si\n0.500000 -0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n",
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{
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"created_at": "2022-09-04T14:38:08.880052Z",
"updated_at": "2022-09-04T14:38:08.880072Z",
"structure_string": "Ca2 Ag4 O8\n1.0\n5.302187 -0.000000 -2.783716\n-1.461486 5.096790 -2.783716\n0.455146 0.603999 7.308363\nCa Ag O\n2 4 8\ndirect\n0.375000 0.625000 0.749999 Ca\n0.625000 0.375000 0.250000 Ca\n0.000000 0.000000 0.500000 Ag\n-0.000000 0.500000 -0.000000 Ag\n0.500001 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.754427 0.777999 0.508855 O\n0.769145 0.245573 -0.008856 O\n0.222001 0.245573 -0.008856 O\n0.245574 0.222001 0.491144 O\n0.245573 0.769145 0.491144 O\n0.230855 0.754427 0.008855 O\n0.754427 0.230856 0.508855 O\n0.777999 0.754427 0.008855 O\n",
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"structure_string": "Ca8 B4 Cl4 O12\n1.0\n3.886988 0.000000 -0.541356\n0.000000 8.724066 0.000000\n0.044361 0.000000 12.303404\nCa B Cl O\n8 4 4 12\ndirect\n0.446507 0.621235 0.116772 Ca\n0.553493 0.378766 0.883227 Ca\n0.434345 0.115929 0.138033 Ca\n0.946507 0.878766 0.616772 Ca\n0.065655 0.615930 0.361966 Ca\n0.934345 0.384071 0.638033 Ca\n0.565655 0.884071 0.861966 Ca\n0.053493 0.121235 0.383228 Ca\n0.134101 0.634191 0.844352 B\n0.634101 0.865810 0.344352 B\n0.865899 0.365810 0.155647 B\n0.365899 0.134190 0.655647 B\n0.395293 0.626847 0.588114 Cl\n0.604708 0.373153 0.411886 Cl\n0.104707 0.126847 0.911886 Cl\n0.895293 0.873154 0.088114 Cl\n0.010255 0.490280 0.811624 O\n0.489745 0.990281 0.688375 O\n0.018206 0.770825 0.795171 O\n0.411804 0.641185 0.927805 O\n0.510255 0.009720 0.311624 O\n0.518207 0.729175 0.295171 O\n0.989745 0.509720 0.188375 O\n0.481793 0.270825 0.704828 O\n0.588196 0.358815 0.072194 O\n0.088196 0.141185 0.572194 O\n0.911804 0.858815 0.427805 O\n0.981794 0.229175 0.204828 O\n",
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{
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"created_at": "2022-09-04T14:36:12.470525Z",
"updated_at": "2022-09-04T14:36:12.470545Z",
"structure_string": "Ba1 Y6 Si3 B6 O24 F2\n1.0\n10.683737 0.000000 0.000000\n-5.341869 9.252388 -0.000000\n-0.000000 -0.000000 4.700316\nBa Y Si B O F\n1 6 3 6 24 2\ndirect\n0.000000 0.000000 0.014924 Ba\n0.569585 0.784793 0.953354 Y\n0.215207 0.784792 0.953354 Y\n0.215209 0.430416 0.953354 Y\n0.784018 0.215985 -0.000005 Y\n0.784016 0.568033 -0.000005 Y\n0.431967 0.215982 -0.000005 Y\n0.492570 0.507431 0.402536 Si\n0.014862 0.507431 0.402536 Si\n0.492569 0.985139 0.402536 Si\n0.999751 0.749754 0.482298 B\n0.250246 0.000246 0.482298 B\n0.750003 0.000250 0.482298 B\n0.999754 0.250000 0.482298 B\n0.750000 0.749754 0.482298 B\n0.250247 0.249997 0.482298 B\n0.002082 0.263203 0.179576 O\n0.855352 0.144650 0.596990 O\n0.569690 0.430310 0.232865 O\n0.148689 0.574345 0.181847 O\n0.736797 0.738879 0.179576 O\n0.261121 0.997918 0.179576 O\n0.109577 0.219151 0.604238 O\n0.855350 0.710702 0.596990 O\n0.607717 0.634596 0.625987 O\n0.261121 0.263200 0.179576 O\n0.365404 0.973121 0.625987 O\n0.780849 0.890426 0.604238 O\n0.109574 0.890424 0.604238 O\n0.607720 0.973125 0.625987 O\n0.002079 0.738879 0.179576 O\n0.425655 0.574344 0.181847 O\n0.860621 0.430311 0.232865 O\n0.365405 0.392280 0.625987 O\n0.736800 0.997922 0.179576 O\n0.569690 0.139379 0.232865 O\n0.289298 0.144648 0.596990 O\n0.026875 0.634595 0.625987 O\n0.425656 0.851311 0.181847 O\n0.026879 0.392283 0.625987 O\n0.333333 0.666667 0.741971 F\n0.666667 0.333333 0.793380 F\n",
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"structure_string": "H32 C12 O8\n1.0\n5.671168 0.000000 -1.867471\n0.000000 7.762557 0.000000\n-0.076005 0.000000 8.967928\nH C O\n32 12 8\ndirect\n0.095441 0.800598 0.018232 H\n0.126994 0.982108 0.442328 H\n0.334051 0.738052 0.651311 H\n0.120079 0.427703 0.114813 H\n0.261384 0.971743 0.970855 H\n0.595441 0.699402 0.518232 H\n0.761385 0.528257 0.470855 H\n0.381336 0.942495 0.755476 H\n0.238615 0.471743 0.529145 H\n0.379921 0.927703 0.385187 H\n0.881336 0.557506 0.255476 H\n0.165948 0.238052 0.848689 H\n0.105829 0.978831 0.238541 H\n0.894171 0.021169 0.761460 H\n0.373006 0.482107 0.057672 H\n0.834052 0.761949 0.151311 H\n0.873006 0.017893 0.557672 H\n0.738615 0.028257 0.029145 H\n0.118663 0.442494 0.744525 H\n0.665949 0.261949 0.348689 H\n0.588350 0.207545 0.913944 H\n0.620078 0.072297 0.614813 H\n0.618664 0.057506 0.244525 H\n0.605829 0.521170 0.738541 H\n0.411650 0.792456 0.086056 H\n0.394171 0.478831 0.261459 H\n0.626993 0.517893 0.942329 H\n0.404559 0.300598 0.481768 H\n0.879921 0.572297 0.885187 H\n0.088350 0.292456 0.413944 H\n0.904558 0.199402 0.981768 H\n0.911649 0.707545 0.586056 H\n0.254858 0.831835 0.988727 C\n0.812421 0.083090 0.646525 C\n0.745141 0.168165 0.011274 C\n0.245141 0.331835 0.511274 C\n0.607246 0.198616 0.232589 C\n0.107245 0.301384 0.732589 C\n0.392754 0.801384 0.767412 C\n0.312422 0.416910 0.146525 C\n0.187578 0.916910 0.353475 C\n0.687578 0.583090 0.853476 C\n0.754859 0.668165 0.488727 C\n0.892754 0.698617 0.267412 C\n0.763375 0.260248 0.154264 O\n0.263374 0.239752 0.654264 O\n0.236625 0.739753 0.845736 O\n0.134345 0.735404 0.346923 O\n0.736626 0.760248 0.345736 O\n0.634345 0.764597 0.846923 O\n0.365655 0.235403 0.153077 O\n0.865655 0.264597 0.653077 O\n",
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"structure_string": "Zn2 Bi4 O8\n1.0\n6.024820 -0.000000 -3.163107\n-1.660672 5.791427 -3.163107\n-0.278494 -0.369574 6.788887\nZn Bi O\n2 4 8\ndirect\n0.375001 0.625001 0.750001 Zn\n0.625000 0.375000 0.250000 Zn\n0.000000 0.000000 0.500001 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.748795 0.746401 0.497589 O\n0.748813 0.251205 0.002411 O\n0.253600 0.251205 0.002411 O\n0.251206 0.253601 0.502412 O\n0.251206 0.748814 0.502412 O\n0.251188 0.748796 0.997590 O\n0.748795 0.251187 0.497589 O\n0.746401 0.748796 0.997589 O\n",
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{
"id": "jvasp-98060",
"created_at": "2022-09-04T14:36:16.312575Z",
"updated_at": "2022-09-04T14:36:16.312597Z",
"structure_string": "H20 N12 O12\n1.0\n5.540675 0.000000 0.000000\n0.000000 7.883562 -0.182753\n0.000000 0.138639 8.107022\nH N O\n20 12 12\ndirect\n0.572513 0.524081 0.187966 H\n0.481313 0.679627 0.739435 H\n0.427488 0.475919 0.812034 H\n0.701316 0.451773 0.365065 H\n0.981314 0.820373 0.760565 H\n0.792906 0.325999 0.038307 H\n0.298685 0.548227 0.634935 H\n0.972203 0.455309 0.146218 H\n0.518688 0.320373 0.260565 H\n0.798686 0.951773 0.865065 H\n0.072512 0.975918 0.312034 H\n0.527799 0.955309 0.646219 H\n0.292905 0.174001 0.461693 H\n0.207095 0.674001 0.961693 H\n0.027798 0.544691 0.853782 H\n0.707095 0.825999 0.538307 H\n0.201315 0.048227 0.134935 H\n0.018687 0.179627 0.239435 H\n0.472202 0.044691 0.353782 H\n0.927488 0.024081 0.687966 H\n0.646806 0.419120 0.245401 N\n0.844156 0.332957 0.631643 N\n0.655845 0.832957 0.131643 N\n0.646565 0.855291 0.654637 N\n0.146565 0.644708 0.845364 N\n0.146805 0.080880 0.254600 N\n0.155845 0.667043 0.368357 N\n0.853436 0.355291 0.154637 N\n0.344155 0.167043 0.868357 N\n0.853195 0.919120 0.745401 N\n0.353436 0.144708 0.345363 N\n0.353195 0.580880 0.754600 N\n0.372283 0.290865 0.967932 O\n0.234446 0.525490 0.420315 O\n0.895206 0.315800 0.783280 O\n0.627718 0.709135 0.032068 O\n0.765555 0.474510 0.579685 O\n0.104795 0.684199 0.216720 O\n0.265555 0.025490 0.920315 O\n0.395206 0.184200 0.716720 O\n0.604795 0.815800 0.283280 O\n0.127718 0.790864 0.467933 O\n0.872283 0.209135 0.532067 O\n0.734446 0.974510 0.079685 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.7822930469247957,
"density_atomic": 0.12420355539402825,
"volume": 354.25716969544607,
"volume_molar": 4.84860577532996,
"formula_full": "H20 N12 O12",
"formula_reduced": "H5(NO)3",
"formula_anonymous": "A3B3C5",
"energy_above_hull": 3.880674568181818,
"spacegroup": 14
},
{
"id": "jvasp-98062",
"created_at": "2022-09-04T14:36:17.474610Z",
"updated_at": "2022-09-04T14:36:17.474625Z",
"structure_string": "Na4 Cu1 As2 O8\n1.0\n4.890821 -0.037114 -0.049311\n-1.673761 5.583195 -0.816341\n0.021809 0.073640 6.969226\nNa Cu As O\n4 1 2 8\ndirect\n0.284253 0.566834 0.168353 Na\n0.715748 0.433167 0.831648 Na\n0.156291 0.252560 0.583071 Na\n0.843710 0.747441 0.416930 Na\n0.000000 0.000000 0.000000 Cu\n0.402808 0.803825 0.732395 As\n0.597192 0.196176 0.267606 As\n0.686349 0.271790 0.509728 O\n0.225259 0.144061 0.244938 O\n0.236987 0.560442 0.844554 O\n0.774742 0.855940 0.755063 O\n0.763014 0.439559 0.155448 O\n0.671454 0.935441 0.164441 O\n0.328547 0.064561 0.835560 O\n0.313652 0.728212 0.490274 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Na",
"Cu",
"As",
"O"
],
"chemical_system": "As-Cu-Na-O",
"density": 3.7837312400907153,
"density_atomic": 0.07887333029152825,
"volume": 190.17835236014045,
"volume_molar": 7.635205382784295,
"formula_full": "Na4 Cu1 As2 O8",
"formula_reduced": "Na4Cu(AsO4)2",
"formula_anonymous": "AB2C4D8",
"energy_above_hull": 1.603839196666667,
"spacegroup": 2
}
]
}