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{
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"structure_string": "Rb6 Mo4 Cl18\n1.0\n3.538466 -6.128803 0.000000\n3.538466 6.128803 -0.000000\n0.000000 0.000000 17.249936\nRb Mo Cl\n6 4 18\ndirect\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.250000 Rb\n0.333334 0.666668 0.928426 Rb\n0.666668 0.333334 0.428426 Rb\n0.333334 0.666668 0.571574 Rb\n0.666668 0.333334 0.071574 Rb\n0.333334 0.666668 0.330163 Mo\n0.666668 0.333334 0.830163 Mo\n0.333334 0.666668 0.169837 Mo\n0.666668 0.333334 0.669837 Mo\n0.656040 0.828020 0.409411 Cl\n0.502673 0.497328 0.250000 Cl\n0.497328 -0.005344 0.750000 Cl\n0.005345 0.502673 0.750000 Cl\n-0.005344 0.497328 0.250000 Cl\n0.502673 0.005345 0.250000 Cl\n0.497328 0.502673 0.750000 Cl\n0.343962 0.171981 0.909411 Cl\n0.656040 0.828020 0.090589 Cl\n0.171981 0.828020 0.090589 Cl\n0.171981 0.343962 0.090589 Cl\n0.171981 0.828020 0.409411 Cl\n0.828020 0.171981 0.909411 Cl\n0.343962 0.171981 0.590589 Cl\n0.828020 0.171981 0.590589 Cl\n0.828020 0.656040 0.590589 Cl\n0.828020 0.656040 0.909411 Cl\n0.171981 0.343962 0.409411 Cl\n",
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{
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"structure_string": "Zn1 H14 C9 O4\n1.0\n4.128380 -0.167011 -0.413419\n-1.313663 4.258081 -0.196652\n0.134124 -0.130247 13.161716\nZn H C O\n1 14 9 4\ndirect\n0.386660 0.916156 0.172842 Zn\n0.090079 0.241708 0.606726 H\n0.892912 0.690996 0.898585 H\n0.472576 0.621802 0.840979 H\n0.072784 0.733097 0.704707 H\n0.636869 0.641381 0.658604 H\n0.647710 0.128535 0.567112 H\n0.190343 0.728956 0.507739 H\n0.711486 0.160748 0.970143 H\n0.299737 0.065520 0.906556 H\n0.926685 0.221500 0.790942 H\n0.495290 0.126055 0.740930 H\n0.216189 0.240383 0.414703 H\n0.763289 0.083064 0.390761 H\n0.744793 0.616806 0.471766 H\n0.409111 0.396911 0.036753 C\n0.520121 0.268029 0.942212 C\n0.658363 0.502403 0.863601 C\n0.728940 0.328650 0.768902 C\n0.953664 0.521486 0.491768 C\n0.881878 0.338248 0.586649 C\n0.982955 0.305131 0.400422 C\n-0.002586 0.457728 0.300434 C\n0.834033 0.532931 0.680105 C\n0.514892 0.698528 0.057802 O\n0.779668 0.327944 0.224264 O\n0.239630 0.726815 0.297943 O\n0.212630 0.203252 0.090622 O\n",
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{
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"structure_string": "Al4 Bi6 O18\n1.0\n-5.257377 -0.001701 0.000586\n2.627052 5.038382 -0.028510\n0.001132 -0.805840 -13.808980\nAl Bi O\n4 6 18\ndirect\n0.970422 0.919086 0.756128 Al\n0.629687 0.247122 0.107760 Al\n0.617242 0.246302 0.607735 Al\n0.948673 0.919288 0.256136 Al\n0.333351 0.679760 0.149645 Bi\n0.697324 0.355390 0.849249 Bi\n0.019834 0.038166 0.487445 Bi\n0.657743 0.355379 0.349057 Bi\n0.346177 0.679082 0.649802 Bi\n0.018046 0.038076 0.987487 Bi\n0.737412 0.760135 0.865722 O\n0.214964 0.018924 0.646804 O\n0.374977 0.925886 0.029712 O\n0.987367 0.193777 0.345223 O\n0.653428 0.545228 0.686770 O\n0.335985 0.061591 0.210075 O\n0.989483 0.408162 0.561200 O\n0.892322 0.546177 0.186940 O\n0.123250 0.672906 0.777744 O\n0.206279 0.193635 0.845084 O\n0.804127 0.019946 0.147146 O\n0.477481 0.354784 0.503439 O\n0.549597 0.673115 0.277754 O\n0.419179 0.408805 0.061219 O\n0.022786 0.760435 0.366012 O\n0.725156 0.061148 0.710001 O\n0.551189 0.924833 0.529731 O\n0.878158 0.356114 0.003568 O\n",
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{
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"structure_string": "Li4 Cr2 Ni2 P4 O16\n1.0\n0.000000 4.708693 -0.033133\n6.037738 0.000000 0.000000\n0.000000 -0.076285 -10.041202\nLi Cr Ni P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.525060 0.250000 0.220909 Cr\n0.474940 0.750000 0.779091 Cr\n0.043164 0.750000 0.278779 Ni\n0.956837 0.250000 0.721221 Ni\n0.421188 0.250000 0.907756 P\n0.914288 0.750000 0.594784 P\n0.085712 0.250000 0.405216 P\n0.578813 0.750000 0.092243 P\n0.287381 0.041696 0.839621 O\n0.287381 0.458304 0.839621 O\n0.770207 0.548187 0.666585 O\n0.770207 0.951814 0.666585 O\n0.241509 0.750000 0.603969 O\n0.196229 0.250000 0.550030 O\n0.803772 0.750000 0.449970 O\n0.253163 0.750000 0.092869 O\n0.229793 0.048187 0.333415 O\n0.229793 0.451814 0.333415 O\n0.712619 0.541696 0.160379 O\n0.712619 0.958304 0.160379 O\n0.746837 0.250000 0.907130 O\n0.295458 0.250000 0.052816 O\n0.758491 0.250000 0.396031 O\n0.704543 0.750000 0.947184 O\n",
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},
{
"id": "jvasp-27786",
"created_at": "2022-09-04T14:37:09.758524Z",
"updated_at": "2022-09-04T14:37:09.758545Z",
"structure_string": "Na4 Te4 F20\n1.0\n5.892940 -0.000000 0.000000\n0.000000 7.079529 0.000000\n0.000000 0.000000 10.349929\nNa Te F\n4 4 20\ndirect\n0.250000 0.318897 0.997239 Na\n0.750000 0.681104 0.002761 Na\n0.750000 0.818897 0.502761 Na\n0.250000 0.181103 0.497239 Na\n0.250000 0.648435 0.265240 Te\n0.750000 0.351565 0.734760 Te\n0.750000 0.148435 0.234760 Te\n0.250000 0.851565 0.765240 Te\n0.513965 0.140679 0.098889 F\n0.021219 0.547248 0.134745 F\n0.521219 0.452752 0.865255 F\n0.478781 0.547248 0.134745 F\n0.478781 0.952752 0.634745 F\n0.978781 0.452752 0.865255 F\n0.013965 0.859321 0.901111 F\n0.978781 0.047248 0.365255 F\n0.486035 0.640680 0.401111 F\n0.513965 0.359321 0.598889 F\n0.486035 0.859321 0.901111 F\n0.986035 0.140679 0.098889 F\n0.021219 0.952752 0.634745 F\n0.013965 0.640680 0.401111 F\n0.250000 0.117950 0.805390 F\n0.750000 0.882050 0.194610 F\n0.750000 0.617950 0.694610 F\n0.250000 0.382050 0.305390 F\n0.986035 0.359321 0.598889 F\n0.521219 0.047248 0.365255 F\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "F-Na-Te",
"density": 3.7777349670150273,
"density_atomic": 0.06484616192150955,
"volume": 431.7911680554276,
"volume_molar": 9.286811403409288,
"formula_full": "Na4 Te4 F20",
"formula_reduced": "NaTeF5",
"formula_anonymous": "ABC5",
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"spacegroup": 62
},
{
"id": "jvasp-19108",
"created_at": "2022-09-04T14:37:06.055324Z",
"updated_at": "2022-09-04T14:37:06.055352Z",
"structure_string": "Sr8 Sn4 O16\n1.0\n5.834021 0.000000 0.000000\n0.000000 5.834021 0.000000\n0.000000 0.000000 12.530012\nSr Sn O\n8 4 16\ndirect\n0.762740 0.262740 0.103249 Sr\n0.237260 0.262740 0.603249 Sr\n0.762740 0.737260 0.603249 Sr\n0.262740 0.237260 0.896750 Sr\n0.737260 0.762740 0.896750 Sr\n0.237260 0.737260 0.103249 Sr\n0.262740 0.762740 0.396751 Sr\n0.737260 0.237260 0.396751 Sr\n0.250000 0.750000 0.750000 Sn\n0.750000 0.750000 0.250000 Sn\n0.250000 0.250000 0.250000 Sn\n0.750000 0.250000 0.750000 Sn\n0.000000 0.000000 0.250000 O\n0.500000 0.500000 0.750000 O\n0.790887 0.290887 0.586308 O\n0.209113 0.709113 0.586308 O\n0.290887 0.790887 0.913692 O\n0.790887 0.709113 0.086308 O\n0.209113 0.290887 0.086308 O\n0.000000 0.500000 0.278687 O\n0.290887 0.209113 0.413692 O\n0.709113 0.209113 0.913692 O\n0.500000 0.000000 0.721313 O\n0.500000 0.000000 0.221313 O\n0.000000 0.000000 0.750000 O\n0.000000 0.500000 0.778687 O\n0.709113 0.790887 0.413692 O\n0.500000 0.500000 0.250000 O\n",
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"elements": [
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],
"chemical_system": "O-Sn-Sr",
"density": 5.574951334085325,
"density_atomic": 0.06565541764473248,
"volume": 426.468995315978,
"volume_molar": 9.172343998459286,
"formula_full": "Sr8 Sn4 O16",
"formula_reduced": "Sr2SnO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.1271865095238094,
"spacegroup": 138
}
]
}