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{
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{
"id": "mp-1190089",
"created_at": "2022-09-04T14:48:27.136626Z",
"structure_string": "Cs2 Hf4 Br18\n1.0\n7.094125 0.000000 0.000000\n0.000000 10.402613 0.000000\n0.000000 5.538170 12.409865\nCs Hf Br\n2 4 18\ndirect\n0.592504 0.500000 0.750000 Cs\n0.407496 0.500000 0.250000 Cs\n0.254111 0.826497 0.866610 Hf\n0.745889 0.173503 0.133390 Hf\n0.254111 0.173503 0.633390 Hf\n0.745889 0.826497 0.366610 Hf\n0.101287 0.795504 0.041521 Br\n0.898713 0.204496 0.958479 Br\n0.101287 0.204496 0.458479 Br\n0.898713 0.795504 0.541521 Br\n0.108411 0.616440 0.845544 Br\n0.891589 0.383560 0.154456 Br\n0.108411 0.383560 0.654456 Br\n0.891589 0.616440 0.345544 Br\n0.968919 0.000000 0.750000 Br\n0.031081 0.000000 0.250000 Br\n0.401792 0.083603 0.840103 Br\n0.598208 0.916397 0.159897 Br\n0.401792 0.916397 0.659897 Br\n0.598208 0.083603 0.340103 Br\n0.567300 0.709127 0.942500 Br\n0.432700 0.290873 0.057500 Br\n0.567300 0.290873 0.557500 Br\n0.432700 0.709127 0.442500 Br\n",
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{
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"structure_string": "Mg8 Si8 O24\n1.0\n8.483290 0.000000 0.000000\n0.000000 4.913015 0.000000\n0.000000 1.354901 9.386272\nMg Si O\n8 8 24\ndirect\n0.970178 0.076420 0.776591 Mg\n0.840833 0.409175 0.270312 Mg\n0.470178 0.423580 0.223409 Mg\n0.029822 0.923580 0.223409 Mg\n0.159167 0.590825 0.729688 Mg\n0.659167 0.909175 0.270312 Mg\n0.340833 0.090825 0.729688 Mg\n0.529822 0.576420 0.776591 Mg\n0.343342 0.808688 0.449349 Si\n0.833828 0.512122 0.990217 Si\n0.166172 0.487878 0.009783 Si\n0.843342 0.691312 0.550651 Si\n0.656658 0.191312 0.550651 Si\n0.156658 0.308688 0.449349 Si\n0.666172 0.012122 0.990217 Si\n0.333828 0.987878 0.009783 Si\n0.486117 0.700627 0.364019 O\n0.816034 0.353700 0.602807 O\n0.151223 0.268023 0.623962 O\n0.183966 0.646300 0.397193 O\n0.683966 0.853700 0.602807 O\n0.306557 0.653924 0.103311 O\n0.996211 0.594685 0.106301 O\n0.316034 0.146300 0.397193 O\n0.693443 0.346076 0.896689 O\n0.686863 0.651291 0.114938 O\n0.013883 0.200627 0.364019 O\n0.806557 0.846076 0.896689 O\n0.513883 0.299373 0.635981 O\n0.503789 0.094685 0.106301 O\n0.651223 0.231977 0.376038 O\n0.193443 0.153924 0.103311 O\n0.348777 0.768023 0.623962 O\n0.186863 0.848709 0.885062 O\n0.003789 0.405315 0.893699 O\n0.986117 0.799373 0.635981 O\n0.313137 0.348709 0.885062 O\n0.848777 0.731977 0.376038 O\n0.496211 0.905315 0.893699 O\n0.813137 0.151291 0.114938 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Mg-O-Si",
"density": 3.4089322957666264,
"density_atomic": 0.10224791302960883,
"volume": 391.20602870805635,
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"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -299.41020128,
"energy_per_atom": -7.485255032,
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"spacegroup": 14
},
{
"id": "mp-1038199",
"created_at": "2022-09-04T14:48:27.203284Z",
"structure_string": "Na1 Mg30 Al1 O32\n1.0\n8.519463 0.000000 0.000000\n0.000000 8.519463 0.000000\n0.000000 0.000000 8.521788\nNa Mg Al O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252785 0.252785 0.000000 Mg\n0.252785 0.747216 0.000000 Mg\n0.747216 0.252785 0.000000 Mg\n0.747216 0.747216 0.000000 Mg\n0.251337 0.251337 0.500000 Mg\n0.251337 0.748663 0.500000 Mg\n0.748663 0.251337 0.500000 Mg\n0.748663 0.748663 0.500000 Mg\n0.000000 0.251592 0.250314 Mg\n0.000000 0.748408 0.250314 Mg\n0.500000 0.252367 0.249018 Mg\n0.500000 0.747633 0.249018 Mg\n0.000000 0.251592 0.749686 Mg\n0.000000 0.748408 0.749686 Mg\n0.500000 0.252367 0.750982 Mg\n0.500000 0.747633 0.750982 Mg\n0.251592 0.000000 0.250314 Mg\n0.252367 0.500000 0.249018 Mg\n0.748408 0.000000 0.250314 Mg\n0.747633 0.500000 0.249018 Mg\n0.251592 0.000000 0.749686 Mg\n0.252367 0.500000 0.750982 Mg\n0.748408 0.000000 0.749686 Mg\n0.747633 0.500000 0.750982 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.235993 O\n0.000000 0.500000 0.250095 O\n0.500000 0.000000 0.250095 O\n0.500000 0.500000 0.262485 O\n0.000000 0.000000 0.764007 O\n0.000000 0.500000 0.749905 O\n0.500000 0.000000 0.749905 O\n0.500000 0.500000 0.737515 O\n0.249383 0.249383 0.249710 O\n0.249383 0.750617 0.249710 O\n0.750617 0.249383 0.249710 O\n0.750617 0.750617 0.249710 O\n0.249383 0.249383 0.750290 O\n0.249383 0.750617 0.750290 O\n0.750617 0.249383 0.750290 O\n0.750617 0.750617 0.750290 O\n0.000000 0.232390 0.000000 O\n0.000000 0.767610 0.000000 O\n0.500000 0.235043 0.000000 O\n0.500000 0.764957 0.000000 O\n0.000000 0.246818 0.500000 O\n0.000000 0.753182 0.500000 O\n0.500000 0.246910 0.500000 O\n0.500000 0.753090 0.500000 O\n0.232390 0.000000 0.000000 O\n0.235043 0.500000 0.000000 O\n0.767610 0.000000 0.000000 O\n0.764957 0.500000 0.000000 O\n0.246818 0.000000 0.500000 O\n0.246910 0.500000 0.500000 O\n0.753182 0.000000 0.500000 O\n0.753090 0.500000 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Al-Mg-Na-O",
"density": 3.4662071957932152,
"density_atomic": 0.10347246751725554,
"volume": 618.5220236419613,
"volume_molar": 5.820041702393653,
"formula_full": "Na1 Mg30 Al1 O32",
"formula_reduced": "NaMg30AlO32",
"formula_anonymous": "ABC30D32",
"energy": -405.12694667,
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"updated_at": "2021-11-28T01:39:22.242000Z",
"spacegroup": 123
},
{
"id": "mp-1112510",
"created_at": "2022-09-04T14:48:27.180358Z",
"structure_string": "Cs2 Rb1 Tl1 I6\n1.0\n0.000000 6.510786 6.510786\n6.510786 0.000000 6.510786\n6.510786 6.510786 0.000000\nCs Rb Tl I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tl\n0.768078 0.231922 0.231922 I\n0.231922 0.231922 0.768078 I\n0.231922 0.768078 0.768078 I\n0.231922 0.768078 0.231922 I\n0.768078 0.231922 0.768078 I\n0.768078 0.768078 0.231922 I\n",
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],
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"density": 3.9621772815228185,
"density_atomic": 0.01811630991204402,
"volume": 551.9887906836831,
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"formula_full": "Cs2 Rb1 Tl1 I6",
"formula_reduced": "Cs2RbTlI6",
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"spacegroup": 225
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{
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"created_at": "2022-09-04T14:48:27.196288Z",
"structure_string": "Zr1 Zn1 Rh2\n1.0\n0.000000 3.166819 3.166819\n3.166819 0.000000 3.166819\n3.166819 3.166819 0.000000\nZr Zn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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"structure_string": "Li2 Ge1 Au1\n1.0\n0.000000 3.126977 3.126977\n3.126977 0.000000 3.126977\n3.126977 3.126977 0.000000\nLi Ge Au\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ge\n0.250000 0.250000 0.250000 Au\n",
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"spacegroup": 216
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{
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"structure_string": "Si18 O36\n1.0\n8.323067 0.000000 0.000000\n4.158841 7.211207 0.000000\n0.063458 0.022183 10.426628\nSi O\n18 36\ndirect\n0.458338 0.827171 0.413821 Si\n0.125573 0.499160 0.750977 Si\n0.788811 0.164448 0.084276 Si\n0.206988 0.460788 0.417997 Si\n0.875699 0.130618 0.749088 Si\n0.539255 0.793674 0.084199 Si\n0.835016 0.209931 0.418796 Si\n0.499142 0.878915 0.748504 Si\n0.160863 0.545576 0.081060 Si\n0.124301 0.869382 0.250912 Si\n0.793012 0.539212 0.582003 Si\n0.460745 0.206326 0.915801 Si\n0.500858 0.121085 0.251496 Si\n0.164984 0.790069 0.581204 Si\n0.839137 0.454424 0.918940 Si\n0.874427 0.500840 0.249023 Si\n0.541662 0.172829 0.586179 Si\n0.211189 0.835552 0.915724 Si\n0.668280 0.673873 0.208678 O\n0.336434 0.342338 0.542313 O\n0.002214 0.008740 0.873530 O\n0.157736 0.667720 0.207559 O\n0.838988 0.330062 0.544273 O\n0.496790 0.000932 0.874556 O\n0.665656 0.161987 0.209087 O\n0.332525 0.832928 0.539048 O\n0.001693 0.498229 0.876548 O\n0.003245 0.005160 0.373060 O\n0.668928 0.673930 0.705477 O\n0.332275 0.339915 0.040614 O\n0.501154 0.993505 0.373336 O\n0.168168 0.664849 0.707368 O\n0.826966 0.333151 0.042122 O\n0.998275 0.502338 0.376222 O\n0.667664 0.170730 0.709011 O\n0.333404 0.831414 0.040076 O\n0.666596 0.168586 0.959924 O\n0.332336 0.829270 0.290989 O\n0.001725 0.497662 0.623778 O\n0.667725 0.660085 0.959386 O\n0.331072 0.326070 0.294523 O\n0.996755 0.994840 0.626940 O\n0.173034 0.666849 0.957878 O\n0.831832 0.335151 0.292632 O\n0.498846 0.006495 0.626664 O\n0.997786 0.991260 0.126470 O\n0.663566 0.657662 0.457687 O\n0.331720 0.326127 0.791322 O\n0.998307 0.501771 0.123452 O\n0.667475 0.167072 0.460952 O\n0.334344 0.838013 0.790913 O\n0.503210 0.999068 0.125444 O\n0.161012 0.669938 0.455727 O\n0.842264 0.332280 0.792441 O\n",
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"volume": 625.7995292152056,
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"formula_full": "Si18 O36",
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"spacegroup": 2
}
]
}