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{
"id": "jvasp-52957",
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"structure_string": "As2 H12 N2 O8\n1.0\n-3.823232 3.823232 3.877755\n3.823232 -3.823232 3.877755\n3.823232 3.823232 -3.877755\nAs H N O\n2 12 2 8\ndirect\n0.749999 0.250000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.874999 0.966420 0.591420 H\n0.375000 0.283579 0.408579 H\n0.716420 0.125000 0.091420 H\n0.594384 0.686567 0.130075 H\n0.193506 0.563432 0.407816 H\n0.033580 0.625000 0.908579 H\n0.155615 0.785689 0.592183 H\n0.535689 0.405615 0.092184 H\n0.436568 0.844384 0.630075 H\n0.313432 0.443506 0.907816 H\n0.214310 0.806494 0.369925 H\n0.556494 0.464310 0.869925 H\n0.250000 0.749999 0.500000 N\n0.499999 0.499999 0.000000 N\n0.717328 0.962904 0.428148 O\n0.710818 0.282671 0.245577 O\n0.712905 0.967328 0.928147 O\n0.037095 0.465241 0.754422 O\n0.039181 0.784758 0.071852 O\n0.534758 0.289181 0.571852 O\n0.032671 0.960818 0.745577 O\n0.215241 0.287094 0.254422 O\n",
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{
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{
"id": "jvasp-121209",
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"updated_at": "2022-09-04T14:38:53.219155Z",
"structure_string": "Mg2 Br1\n1.0\n6.552041 0.000000 -0.226639\n0.000000 3.562807 0.000000\n0.411229 0.000000 3.912919\nMg Br\n2 1\ndirect\n-0.175593 0.000000 0.000184 Mg\n0.143963 0.000000 0.463471 Mg\n0.431630 0.000000 -0.063655 Br\n",
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{
"id": "jvasp-101958",
"created_at": "2022-09-04T14:36:45.735912Z",
"updated_at": "2022-09-04T14:36:45.735932Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.134760 -0.108902 -0.452823\n-1.248664 4.075932 -0.190188\n0.080638 -0.107716 12.147850\nCd H C O\n1 12 8 4\ndirect\n0.425061 0.081070 0.176952 Cd\n0.236024 0.822377 0.557795 H\n0.429005 0.705623 0.886438 H\n0.332610 0.324571 0.943287 H\n0.051962 0.813625 0.770462 H\n0.632433 0.721226 0.705031 H\n0.108850 0.314933 0.663392 H\n0.799042 0.720003 0.508131 H\n0.882618 0.270785 0.857491 H\n0.480434 0.165693 0.780120 H\n0.244852 0.279707 0.466929 H\n0.809345 0.168899 0.420993 H\n0.678578 0.200854 0.607894 H\n0.772111 0.689905 0.022257 C\n0.542057 0.520349 0.916986 C\n0.689842 0.377136 0.823047 C\n0.825777 0.607552 0.734443 C\n-0.000207 0.613203 0.535301 C\n0.040436 0.383493 0.440386 C\n0.132973 0.526827 0.332279 C\n0.905079 0.417892 0.635750 C\n0.070545 0.884528 0.016151 O\n0.328978 0.822808 0.334845 O\n0.023242 0.330746 0.241959 O\n0.645310 0.642349 0.114808 O\n",
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{
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"created_at": "2022-09-04T14:36:33.985932Z",
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"structure_string": "V4 H16 C8 O24\n1.0\n6.882234 -0.000000 0.000000\n-0.000000 8.123302 0.000000\n0.000000 0.000000 8.934398\nV H C O\n4 16 8 24\ndirect\n0.224742 0.500000 0.750000 V\n0.775258 0.500000 0.250000 V\n0.775258 0.000000 0.750000 V\n0.224742 0.000000 0.250000 V\n0.621521 0.589520 0.790811 H\n0.378478 0.089520 0.709189 H\n0.167291 0.352623 0.433425 H\n0.832708 0.647377 0.566575 H\n0.167291 0.147377 0.933426 H\n0.378478 0.910480 0.790811 H\n0.832708 0.852622 0.066575 H\n0.167291 0.647377 0.066575 H\n0.378478 0.589520 0.290811 H\n0.832708 0.352623 0.933426 H\n0.621521 0.410480 0.709189 H\n0.167291 0.852622 0.566575 H\n0.621521 0.910480 0.290811 H\n0.378478 0.410480 0.209189 H\n0.621521 0.089520 0.209189 H\n0.832708 0.147377 0.433425 H\n0.767632 0.245473 0.503154 C\n0.232367 0.745472 0.996846 C\n0.232367 0.754527 0.496846 C\n0.767632 0.254527 0.003154 C\n0.232367 0.245473 0.003154 C\n0.767632 0.745472 0.496846 C\n0.232367 0.254527 0.503154 C\n0.767632 0.754527 0.996846 C\n0.273539 0.214978 0.139956 O\n0.265514 0.885972 0.051200 O\n0.011533 0.500000 0.250000 O\n0.539887 0.500000 0.750000 O\n0.011533 0.000000 0.750000 O\n0.734486 0.885972 0.551200 O\n0.265514 0.614028 0.551200 O\n0.726460 0.714978 0.360044 O\n-0.011533 0.000000 0.250000 O\n0.273539 0.285022 0.639957 O\n0.734486 0.385972 0.448800 O\n0.273539 0.714978 0.860044 O\n0.273539 0.785022 0.360044 O\n0.734486 0.114028 0.948800 O\n0.726460 0.285022 0.139956 O\n0.726460 0.785022 0.860044 O\n0.726460 0.214978 0.639957 O\n0.265514 0.385972 0.948800 O\n-0.011533 0.500000 0.750000 O\n0.460113 0.000000 0.750000 O\n0.460113 0.500000 0.250000 O\n0.734486 0.614028 0.051200 O\n0.265514 0.114028 0.448800 O\n0.539887 0.000000 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:38:54.537701Z",
"updated_at": "2022-09-04T14:38:54.537727Z",
"structure_string": "P1 H1 F2\n1.0\n3.163665 -0.000000 0.000000\n-0.000000 3.163665 -0.000000\n0.000000 -0.000000 4.990266\nP H F\n1 1 2\ndirect\n0.499999 0.499999 0.463730 P\n0.000000 0.000000 0.169851 H\n0.000000 0.000000 0.595344 F\n0.499999 0.499999 0.781077 F\n",
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{
"id": "jvasp-112205",
"created_at": "2022-09-04T14:38:46.050349Z",
"updated_at": "2022-09-04T14:38:46.050377Z",
"structure_string": "H20 Pb1 C12 O4\n1.0\n3.824011 -0.115639 0.035684\n-0.175957 5.127809 -0.396243\n0.154558 0.054137 15.867750\nH Pb C O\n20 1 12 4\ndirect\n0.867091 0.578983 0.400962 H\n0.399943 0.293101 0.498145 H\n0.486597 0.173797 0.884434 H\n0.908171 0.452161 0.002262 H\n0.851537 0.422243 0.767353 H\n0.279497 0.311614 0.760184 H\n0.110936 0.609803 0.627704 H\n0.549933 0.563117 0.649381 H\n0.365061 0.804645 0.493850 H\n0.805028 0.811112 0.524750 H\n0.561093 0.018039 0.360650 H\n0.003874 0.092854 0.385626 H\n0.381742 0.307209 0.984888 H\n0.940582 0.930554 0.001434 H\n0.071527 0.876415 0.771170 H\n0.503245 0.798667 0.790491 H\n0.235714 0.088288 0.628555 H\n0.669881 0.060444 0.660140 H\n0.439508 0.482498 0.366098 H\n0.843343 0.303752 0.525731 H\n0.408572 0.819925 0.123617 Pb\n0.465202 0.363405 0.921864 C\n0.848864 0.462992 0.935567 C\n0.134454 0.460822 0.883857 C\n0.121605 0.466506 0.789458 C\n0.263046 0.728017 0.756323 C\n0.342942 0.701149 0.661203 C\n0.738826 0.161017 0.395661 C\n0.569404 0.923664 0.530001 C\n0.638364 0.183678 0.489975 C\n0.714580 0.430663 0.361164 C\n0.825806 0.481978 0.272273 C\n0.454380 0.958464 0.622936 C\n0.944226 0.009067 0.059711 O\n0.031264 0.669807 0.256460 O\n0.408187 0.144966 0.228663 O\n0.674997 0.348469 0.205414 O\n",
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{
"id": "jvasp-97311",
"created_at": "2022-09-04T14:36:16.155515Z",
"updated_at": "2022-09-04T14:36:16.155549Z",
"structure_string": "Li4 B4 S8 O32\n1.0\n7.596727 0.000000 -0.354700\n0.000000 9.245400 0.000000\n-0.011403 0.000000 8.533832\nLi B S O\n4 4 8 32\ndirect\n0.237822 0.119106 0.534015 Li\n0.237822 0.880894 0.034015 Li\n0.720360 0.673448 0.869158 Li\n0.720360 0.326552 0.369158 Li\n0.217297 0.404235 0.019393 B\n0.217298 0.595765 0.519393 B\n0.733496 0.851086 0.397229 B\n0.733496 0.148914 0.897229 B\n0.087213 0.835614 0.371920 S\n0.643458 0.946717 0.101695 S\n0.643459 0.053283 0.601695 S\n0.087213 0.164386 0.871920 S\n0.119812 0.379987 0.320377 S\n0.573817 0.618283 0.516878 S\n0.573817 0.381717 0.016878 S\n0.119812 0.620013 0.820377 S\n0.391864 0.560213 0.462052 O\n0.590336 0.256032 0.896653 O\n0.590336 0.743968 0.396653 O\n0.211710 0.451301 0.182925 O\n0.211711 0.548699 0.682925 O\n0.086399 0.513750 0.423004 O\n0.683265 0.962757 0.279659 O\n0.683265 0.037243 0.779659 O\n0.759008 0.926212 0.548719 O\n0.759007 0.073788 0.048719 O\n0.177510 0.247516 0.011211 O\n0.177510 0.752484 0.511211 O\n0.391864 0.439787 0.962052 O\n0.086399 0.486250 0.923004 O\n0.166237 0.204077 0.728098 O\n0.949038 0.675870 0.771571 O\n0.087836 0.013921 0.914866 O\n0.087836 0.986079 0.414867 O\n0.709577 0.811008 0.045559 O\n0.709577 0.188992 0.545559 O\n0.460252 0.978515 0.066254 O\n0.460252 0.021485 0.566254 O\n0.897217 0.774962 0.363381 O\n0.949038 0.324130 0.271571 O\n0.242105 0.718160 0.898596 O\n0.242104 0.281840 0.398596 O\n0.699968 0.507016 0.487550 O\n0.699968 0.492984 0.987550 O\n0.571272 0.675258 0.674163 O\n0.571272 0.324742 0.174163 O\n0.166236 0.795923 0.228098 O\n0.897217 0.225038 0.863381 O\n",
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{
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"created_at": "2022-09-04T14:37:17.058520Z",
"updated_at": "2022-09-04T14:37:17.058544Z",
"structure_string": "K4 Li4 C4 O12\n1.0\n0.000000 6.469328 -0.091322\n7.066934 0.000000 0.000000\n0.000000 -3.625016 -6.573341\nK Li C O\n4 4 4 12\ndirect\n0.176683 0.644168 0.340158 K\n0.823317 0.144169 0.159842 K\n0.823316 0.355831 0.659842 K\n0.176683 0.855831 0.840158 K\n0.397166 0.432105 0.794831 Li\n0.602834 0.567894 0.205169 Li\n0.602833 0.932105 0.705169 Li\n0.397166 0.067895 0.294831 Li\n0.709683 0.834049 0.417294 C\n0.290316 0.165950 0.582706 C\n0.290317 0.334049 0.082706 C\n0.709683 0.665950 0.917294 C\n0.746835 0.979921 0.533671 O\n0.475456 0.336104 0.262449 O\n0.524543 0.663895 0.737551 O\n0.253164 0.479922 0.966329 O\n0.475456 0.163896 0.762449 O\n0.524543 0.836104 0.237551 O\n0.156171 0.312173 0.528884 O\n0.156171 0.187827 0.028884 O\n0.253165 0.020078 0.466329 O\n0.746835 0.520078 0.033671 O\n0.843828 0.812173 0.971115 O\n0.843828 0.687827 0.471115 O\n",
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{
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"structure_string": "Si1 F4\n1.0\n4.325051 -0.000000 -1.529136\n-2.162525 3.745604 -1.529136\n-0.000000 -0.000000 4.587409\nSi F\n1 4\ndirect\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.654561 F\n0.345439 0.345439 0.345439 F\n0.654560 0.000000 -0.000001 F\n-0.000001 0.654560 -0.000001 F\n",
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{
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"created_at": "2022-09-04T14:37:27.979513Z",
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"structure_string": "Al3 P3 O12\n1.0\n2.576463 -4.462564 0.000000\n2.576463 4.462564 -0.000000\n0.000000 -0.000000 11.360441\nAl P O\n3 3 12\ndirect\n-0.000000 0.500000 0.833333 Al\n0.500000 -0.000000 0.500000 Al\n0.499999 0.499999 0.166667 Al\n0.499999 0.499999 0.666667 P\n-0.000000 0.500000 0.333333 P\n0.500000 -0.000000 0.000000 P\n0.806454 0.579938 0.256059 O\n0.579938 0.773483 0.589392 O\n0.420061 0.193545 0.077274 O\n0.773483 0.193545 0.922726 O\n0.579938 0.806454 0.077274 O\n0.806454 0.226516 0.410608 O\n0.226516 0.420061 0.743941 O\n0.773483 0.579938 0.743941 O\n0.226516 0.806454 0.922726 O\n0.193545 0.773483 0.410608 O\n0.193545 0.420061 0.256059 O\n0.420061 0.226516 0.589392 O\n",
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{
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"created_at": "2022-09-04T14:38:03.184811Z",
"updated_at": "2022-09-04T14:38:03.184834Z",
"structure_string": "Na3 N1\n1.0\n3.094371 3.094371 0.000000\n3.094371 -0.000000 -3.094371\n-0.000000 3.094371 -3.094371\nNa N\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"N"
],
"chemical_system": "N-Na",
"density": 2.3251688230218477,
"density_atomic": 0.06750141064795802,
"volume": 59.25802085620567,
"volume_molar": 8.921503568877156,
"formula_full": "Na3 N1",
"formula_reduced": "Na3N",
"formula_anonymous": "AB3",
"energy_above_hull": 0.8354350625,
"spacegroup": 225
}
]
}