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{
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"structure_string": "Ba5 Al5 Pb1\n1.0\n6.118209 -0.000000 0.000000\n-3.059105 5.298525 0.000000\n-0.000000 0.000000 11.157495\nBa Al Pb\n5 5 1\ndirect\n0.666667 0.333333 0.201770 Ba\n0.666667 0.333333 0.798230 Ba\n0.000000 0.000000 0.327831 Ba\n0.000000 0.000000 0.672169 Ba\n0.333333 0.666666 0.000000 Ba\n0.333333 0.666666 0.323694 Al\n0.513760 0.027518 0.500000 Al\n0.513760 0.486240 0.500000 Al\n0.333333 0.666666 0.676305 Al\n0.972482 0.486240 0.500000 Al\n0.000000 0.000000 0.000000 Pb\n",
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{
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"updated_at": "2022-09-04T14:38:09.140536Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n7.124838 -0.000000 -0.000000\n0.000000 7.124838 -0.000000\n-0.000000 -0.000000 7.124838\nLi Mn P O\n4 4 4 16\ndirect\n0.202298 0.702298 0.797703 Li\n0.297703 0.297703 0.297703 Li\n0.702298 0.797703 0.202298 Li\n0.797703 0.202298 0.702298 Li\n0.272459 0.727541 0.227541 Mn\n0.227541 0.272459 0.727541 Mn\n0.772459 0.772459 0.772459 Mn\n0.727541 0.227541 0.272459 Mn\n0.529893 0.470107 0.970107 P\n0.470107 0.970107 0.529893 P\n0.970107 0.529893 0.470107 P\n0.029893 0.029893 0.029893 P\n0.822007 0.021348 0.101886 O\n0.898114 0.322007 0.478652 O\n0.601887 0.677993 0.978653 O\n0.677993 0.978653 0.601887 O\n0.651468 0.348532 0.848532 O\n0.478652 0.898114 0.322007 O\n0.521348 0.398114 0.177993 O\n0.151468 0.151468 0.151468 O\n0.322007 0.478652 0.898114 O\n0.398114 0.177993 0.521348 O\n0.101886 0.822007 0.021348 O\n0.177993 0.521348 0.398114 O\n0.848532 0.651468 0.348532 O\n0.978653 0.601887 0.677993 O\n0.348532 0.848532 0.651468 O\n0.021348 0.101886 0.822007 O\n",
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{
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"created_at": "2022-09-04T14:38:42.035505Z",
"updated_at": "2022-09-04T14:38:42.035534Z",
"structure_string": "La3 Mg2 Ti1 S8\n1.0\n6.982096 -0.000120 4.031591\n2.327863 6.425085 4.030823\n-0.000461 0.000202 8.061957\nLa Mg Ti S\n3 2 1 8\ndirect\n0.499999 0.500010 0.499992 La\n0.500002 0.499992 -0.000001 La\n0.999997 0.499998 0.500004 La\n0.874876 0.875436 0.874849 Mg\n0.125129 0.124564 0.125150 Mg\n0.500004 -0.000001 0.500005 Ti\n0.729569 0.778549 0.729606 S\n0.270422 0.221459 0.737721 S\n0.250632 0.748045 0.250662 S\n0.737705 0.221412 0.270436 S\n0.749361 0.251956 0.749325 S\n0.262298 0.778588 0.729565 S\n0.270428 0.221443 0.270405 S\n0.729583 0.778547 0.262278 S\n",
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{
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"structure_string": "Ce4 Cu4 Se8\n1.0\n6.674066 0.032769 0.000000\n-0.875323 7.191030 0.000000\n0.000000 0.000000 7.530885\nCe Cu Se\n4 4 8\ndirect\n0.690375 0.298566 0.547781 Ce\n0.309626 0.201434 0.047781 Ce\n0.309626 0.701434 0.452218 Ce\n0.690375 0.798566 0.952218 Ce\n0.059399 0.538945 0.837708 Cu\n0.940602 0.461055 0.162291 Cu\n0.059399 0.038945 0.662291 Cu\n0.940603 0.961055 0.337708 Cu\n0.412969 -0.000484 0.724611 Se\n0.412970 0.499516 0.775388 Se\n0.587032 0.500484 0.224612 Se\n0.587031 0.000484 0.275388 Se\n0.896621 0.715310 0.610226 Se\n0.103380 0.784690 0.110226 Se\n0.103380 0.284690 0.389774 Se\n0.896621 0.215310 0.889773 Se\n",
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{
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"created_at": "2022-09-04T14:36:01.032413Z",
"updated_at": "2022-09-04T14:36:01.032433Z",
"structure_string": "Fe28 C12\n1.0\n4.518973 0.000000 0.000000\n0.000000 6.840328 0.000000\n0.000000 0.000000 11.698786\nFe C\n28 12\ndirect\n0.204490 0.750000 0.698708 Fe\n0.725188 0.750000 0.588479 Fe\n0.225189 0.750000 0.911522 Fe\n0.080716 0.250000 0.627422 Fe\n0.580716 0.250000 0.872578 Fe\n0.919283 0.750000 0.372578 Fe\n0.419284 0.750000 0.127422 Fe\n0.438282 0.936102 0.308028 Fe\n0.774810 0.250000 0.088479 Fe\n0.938281 0.563898 0.191972 Fe\n0.061718 0.063898 0.808028 Fe\n0.750826 0.066192 0.484685 Fe\n0.250827 0.433808 0.015316 Fe\n0.249173 0.566192 0.515316 Fe\n0.749173 0.933808 0.984685 Fe\n0.249173 0.933808 0.515316 Fe\n0.749173 0.566192 0.984685 Fe\n0.561718 0.436102 0.691972 Fe\n0.274811 0.250000 0.411522 Fe\n0.250827 0.066192 0.015316 Fe\n0.704490 0.750000 0.801292 Fe\n0.795509 0.250000 0.301292 Fe\n0.295509 0.250000 0.198708 Fe\n0.561718 0.063898 0.691972 Fe\n0.061718 0.436102 0.808028 Fe\n0.438282 0.563898 0.308028 Fe\n0.938281 0.936102 0.191972 Fe\n0.750826 0.433808 0.484685 Fe\n0.531804 0.750000 0.438299 C\n0.968195 0.250000 0.938299 C\n0.468195 0.250000 0.561702 C\n0.542311 0.026393 0.146349 C\n0.042311 0.473607 0.353652 C\n0.957688 0.526393 0.646349 C\n0.957688 0.973608 0.646349 C\n0.457688 0.973608 0.853652 C\n0.542311 0.473607 0.146349 C\n0.042311 0.026393 0.353652 C\n0.457688 0.526393 0.853652 C\n0.031805 0.750000 0.061702 C\n",
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"structure_string": "Nb12 Au8\n1.0\n7.124179 -0.000000 -0.000000\n-0.000000 7.124179 -0.000000\n0.000000 0.000000 7.124179\nNb Au\n12 8\ndirect\n0.125000 0.190785 0.440785 Nb\n0.309215 0.559215 0.625000 Nb\n0.690785 0.059215 0.875000 Nb\n0.190785 0.440785 0.125000 Nb\n0.559215 0.625000 0.309215 Nb\n0.059215 0.875000 0.690785 Nb\n0.809215 0.940785 0.375000 Nb\n0.440785 0.125000 0.190785 Nb\n0.625000 0.309215 0.559215 Nb\n0.875000 0.690785 0.059215 Nb\n0.375000 0.809215 0.940785 Nb\n0.940785 0.375000 0.809215 Nb\n0.299841 0.200159 0.799842 Au\n0.049841 0.049841 0.049841 Au\n0.450159 0.950159 0.549842 Au\n0.950159 0.549842 0.450159 Au\n0.549842 0.450159 0.950159 Au\n0.799842 0.299841 0.200159 Au\n0.700159 0.700159 0.700159 Au\n0.200159 0.799842 0.299841 Au\n",
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"structure_string": "Te4 Mo2 W2 S4\n1.0\n3.362636 -0.000001 0.000009\n-1.681320 2.912154 0.000036\n0.000083 0.000483 36.920247\nTe Mo W S\n4 2 2 4\ndirect\n0.333245 0.666516 0.327351 Te\n0.666755 0.333482 0.424107 Te\n0.666722 0.333470 0.526764 Te\n0.333277 0.666528 0.224695 Te\n0.333406 0.666813 0.475422 Mo\n0.666594 0.333185 0.276036 Mo\n0.333346 0.666665 0.093695 W\n0.666654 0.333334 0.657763 W\n0.333314 0.666647 0.698917 S\n0.666685 0.333351 0.052541 S\n0.666677 0.333307 0.134896 S\n0.333322 0.666692 0.616562 S\n",
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"structure_string": "Li4 Si4 Bi4 O16\n1.0\n5.769089 0.000000 0.000000\n-0.000000 7.075404 0.000000\n0.000000 0.000000 8.856507\nLi Si Bi O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.903525 0.750000 0.686694 Si\n0.596475 0.750000 0.186694 Si\n0.403525 0.250000 0.813307 Si\n0.096475 0.250000 0.313307 Si\n0.132649 0.750000 0.338226 Bi\n0.367351 0.750000 0.838226 Bi\n0.632649 0.250000 0.161774 Bi\n0.867352 0.250000 0.661775 Bi\n0.250673 0.436524 0.355633 O\n0.250673 0.063476 0.355633 O\n0.249328 0.063476 0.855633 O\n0.249328 0.436524 0.855633 O\n0.161725 0.750000 0.598739 O\n0.515967 0.750000 0.367356 O\n0.484033 0.250000 0.632645 O\n0.661725 0.250000 0.901261 O\n0.749328 0.563475 0.644368 O\n0.749328 0.936524 0.644368 O\n0.750673 0.563475 0.144368 O\n0.750673 0.936524 0.144368 O\n0.984033 0.750000 0.867356 O\n0.015967 0.250000 0.132645 O\n0.838275 0.250000 0.401261 O\n0.338275 0.750000 0.098739 O\n",
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"created_at": "2022-09-04T14:36:10.157532Z",
"updated_at": "2022-09-04T14:36:10.157552Z",
"structure_string": "Mg6 Si4 H8 O18\n1.0\n2.677200 -4.637047 -0.000000\n2.677200 4.637047 -0.000000\n-0.000000 0.000000 14.560101\nMg Si H O\n6 4 8 18\ndirect\n0.331255 -0.000000 0.223115 Mg\n0.331255 0.331255 0.723115 Mg\n-0.000000 0.668745 0.723115 Mg\n-0.000000 0.331255 0.223115 Mg\n0.668745 -0.000000 0.723115 Mg\n0.668745 0.668745 0.223115 Mg\n0.333333 0.666667 0.030718 Si\n0.666667 0.333333 0.530718 Si\n0.333333 0.666667 0.530718 Si\n0.666667 0.333333 0.030718 Si\n0.651744 0.651744 0.856805 H\n-0.000000 0.348256 0.856805 H\n-0.000000 0.651744 0.356805 H\n0.651744 -0.000000 0.356805 H\n0.348256 -0.000000 0.856805 H\n0.000000 0.000000 0.078337 H\n0.000000 0.000000 0.578337 H\n0.348256 0.348256 0.356805 H\n-0.000000 0.665181 0.290055 O\n-0.000000 0.334819 0.790055 O\n0.665181 0.665181 0.790055 O\n0.665181 -0.000000 0.290055 O\n0.515912 -0.000000 0.488676 O\n0.515912 0.515912 0.988676 O\n-0.000000 0.484088 0.988676 O\n-0.000000 0.515912 0.488676 O\n0.484088 -0.000000 0.988676 O\n0.666667 0.333333 0.141254 O\n0.333333 0.666667 0.641254 O\n0.666667 0.333333 0.641254 O\n0.333333 0.666667 0.141254 O\n0.000000 0.000000 0.145061 O\n0.000000 0.000000 0.645061 O\n0.334819 0.334819 0.290055 O\n0.484088 0.484088 0.488676 O\n0.334819 -0.000000 0.790055 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.545764890604976,
"density_atomic": 0.09958313708236255,
"volume": 361.50698858005813,
"volume_molar": 6.047349919313396,
"formula_full": "Mg6 Si4 H8 O18",
"formula_reduced": "Mg3Si2H4O9",
"formula_anonymous": "A2B3C4D9",
"energy_above_hull": 2.360200325,
"spacegroup": 185
}
]
}