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{
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{
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{
"id": "mp-752969",
"created_at": "2022-09-04T14:46:26.226376Z",
"structure_string": "Li2 Ti1 Cr1 O4\n1.0\n5.222520 -0.002274 -0.001985\n8.776049 5.649915 -0.013743\n8.775783 4.109513 2.508965\nLi Ti Cr O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Ti\n0.500002 0.499999 0.500000 Cr\n0.250238 0.000036 0.239838 O\n0.243176 0.500166 0.244634 O\n0.749761 0.999965 0.760162 O\n0.756824 0.499835 0.755366 O\n",
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},
{
"id": "mp-756593",
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"structure_string": "Ta3 O5 F5\n1.0\n-1.970413 2.007202 12.507556\n1.970413 -2.007202 12.507556\n1.970413 2.007202 -12.507556\nTa O F\n3 5 5\ndirect\n0.000000 0.000000 0.000000 Ta\n0.155147 0.155147 0.000000 Ta\n0.844853 0.844853 0.000000 Ta\n0.845837 0.345837 0.500000 O\n0.500000 0.000000 0.500000 O\n0.077662 0.077662 0.000000 O\n0.922338 0.922338 0.000000 O\n0.154163 0.654163 0.500000 O\n0.656385 0.156385 0.500000 F\n0.231410 0.231410 0.000000 F\n0.768590 0.768590 0.000000 F\n0.000000 0.500000 0.500000 F\n0.343615 0.843615 0.500000 F\n",
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"volume": 197.8703821525216,
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"formula_full": "Ta3 O5 F5",
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{
"id": "mp-1228107",
"created_at": "2022-09-04T14:46:26.241931Z",
"structure_string": "Ba6 Mn2 Zn1 Cl6 F12\n1.0\n5.121723 -8.871085 0.000000\n5.121723 8.871085 0.000000\n0.000000 0.000000 5.930763\nBa Mn Zn Cl F\n6 2 1 6 12\ndirect\n0.402727 0.091696 0.749944 Ba\n0.688970 0.597273 0.749944 Ba\n0.908304 0.311030 0.749944 Ba\n0.597273 0.908304 0.250056 Ba\n0.311030 0.402727 0.250056 Ba\n0.091696 0.688970 0.250056 Ba\n0.666667 0.333333 0.249230 Mn\n0.333333 0.666667 0.750770 Mn\n0.000000 0.000000 0.000000 Zn\n0.222279 0.049068 0.235030 Cl\n0.826789 0.777721 0.235030 Cl\n0.950932 0.173211 0.235030 Cl\n0.777721 0.950932 0.764970 Cl\n0.173211 0.222279 0.764970 Cl\n0.049068 0.826789 0.764970 Cl\n0.519493 0.358808 0.013311 F\n0.839315 0.480507 0.013311 F\n0.641192 0.160685 0.013311 F\n0.481796 0.642371 0.513465 F\n0.160575 0.518204 0.513465 F\n0.357629 0.839425 0.513465 F\n0.480507 0.641192 0.986689 F\n0.160685 0.519493 0.986689 F\n0.358808 0.839315 0.986689 F\n0.518204 0.357629 0.486535 F\n0.839425 0.481796 0.486535 F\n0.642371 0.160575 0.486535 F\n",
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],
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"formula_full": "Ba6 Mn2 Zn1 Cl6 F12",
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"energy": -155.86403287,
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"spacegroup": 147
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{
"id": "mp-1037606",
"created_at": "2022-09-04T14:46:26.247814Z",
"structure_string": "Mg30 Fe1 Si1 O32\n1.0\n8.559958 0.000000 0.000000\n0.000000 8.559958 0.000000\n0.000000 0.000000 8.543386\nMg Fe Si O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248655 0.248655 0.000000 Mg\n0.751345 0.248655 0.000000 Mg\n0.248655 0.751345 0.000000 Mg\n0.751345 0.751345 0.000000 Mg\n0.250107 0.250107 0.500000 Mg\n0.749893 0.250107 0.500000 Mg\n0.250107 0.749893 0.500000 Mg\n0.749893 0.749893 0.500000 Mg\n0.251229 0.000000 0.250107 Mg\n0.748771 0.000000 0.250107 Mg\n0.248889 0.500000 0.250920 Mg\n0.751111 0.500000 0.250920 Mg\n0.251229 0.000000 0.749893 Mg\n0.748771 0.000000 0.749893 Mg\n0.248889 0.500000 0.749080 Mg\n0.751111 0.500000 0.749080 Mg\n0.000000 0.251229 0.250107 Mg\n0.500000 0.248889 0.250920 Mg\n0.000000 0.748771 0.250107 Mg\n0.500000 0.751111 0.250920 Mg\n0.000000 0.251229 0.749893 Mg\n0.500000 0.248889 0.749080 Mg\n0.000000 0.748771 0.749893 Mg\n0.500000 0.751111 0.749080 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.251352 O\n0.500000 0.000000 0.251719 O\n0.000000 0.500000 0.251719 O\n0.500000 0.500000 0.259737 O\n0.000000 0.000000 0.748648 O\n0.500000 0.000000 0.748281 O\n0.000000 0.500000 0.748281 O\n0.500000 0.500000 0.740263 O\n0.250115 0.250115 0.249541 O\n0.749885 0.250115 0.249541 O\n0.250115 0.749885 0.249541 O\n0.749885 0.749885 0.249541 O\n0.250115 0.250115 0.750459 O\n0.749885 0.250115 0.750459 O\n0.250115 0.749885 0.750459 O\n0.749885 0.749885 0.750459 O\n0.254713 0.000000 0.000000 O\n0.745287 0.000000 0.000000 O\n0.241101 0.500000 0.000000 O\n0.758899 0.500000 0.000000 O\n0.249679 0.000000 0.500000 O\n0.750321 0.000000 0.500000 O\n0.248980 0.500000 0.500000 O\n0.751020 0.500000 0.500000 O\n0.000000 0.254713 0.000000 O\n0.500000 0.241101 0.000000 O\n0.000000 0.745287 0.000000 O\n0.500000 0.758899 0.000000 O\n0.000000 0.249679 0.500000 O\n0.500000 0.248980 0.500000 O\n0.000000 0.750321 0.500000 O\n0.500000 0.751020 0.500000 O\n",
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{
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"structure_string": "La8 Fe2 Ni6 O24\n1.0\n-2.789180 1.609118 4.419600\n0.003779 -16.104168 8.846164\n2.790193 1.608313 4.420504\nLa Fe Ni O\n8 2 6 24\ndirect\n0.314474 0.059810 0.311258 La\n0.812017 0.561953 0.813840 La\n0.185499 0.440178 0.188741 La\n0.687989 0.938055 0.686185 La\n0.562259 0.315317 0.563689 La\n0.063427 0.813438 0.063304 La\n0.937727 0.184672 0.936305 La\n0.436576 0.686600 0.436676 La\n0.749993 0.750007 0.749999 Fe\n0.250000 0.249985 0.250007 Fe\n0.000065 0.000107 0.999795 Ni\n0.499894 0.499887 0.500273 Ni\n0.625998 0.124956 0.622919 Ni\n0.127542 0.625029 0.121618 Ni\n0.874144 0.375019 0.877076 Ni\n0.372441 0.874984 0.378308 Ni\n0.749290 0.062808 0.876564 O\n0.249636 0.561687 0.375552 O\n0.750687 0.437174 0.623506 O\n0.250360 0.938341 0.124403 O\n0.999823 0.311232 0.128920 O\n0.493579 0.813256 0.630297 O\n0.500205 0.188754 0.371090 O\n0.006371 0.686738 0.869717 O\n0.451563 0.204812 0.890188 O\n0.956317 0.703565 0.384305 O\n0.048430 0.295171 0.609790 O\n0.543705 0.796461 0.115671 O\n0.702218 0.453516 0.143036 O\n0.202840 0.954197 0.643159 O\n0.797879 0.046467 0.356933 O\n0.297095 0.545814 0.856900 O\n0.990489 0.171766 0.416852 O\n0.488660 0.669889 0.921387 O\n0.509518 0.328211 0.083173 O\n0.011283 0.830125 0.578622 O\n0.235558 0.421809 0.671824 O\n0.733829 0.922626 0.172296 O\n0.264427 0.078177 0.828187 O\n0.766193 0.577409 0.327636 O\n",
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{
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"structure_string": "Ba8 Cd4 Ge40\n1.0\n7.793041 -7.795627 0.000000\n7.793041 7.795627 0.000000\n0.000000 0.000000 10.955655\nBa Cd Ge\n8 4 40\ndirect\n0.500435 0.999366 0.250000 Ba\n0.999366 0.500435 0.750000 Ba\n0.755247 0.503012 0.250000 Ba\n0.503012 0.755247 0.750000 Ba\n0.997354 0.997354 0.500000 Ba\n0.245105 0.502825 0.250000 Ba\n0.502825 0.245105 0.750000 Ba\n0.997354 0.997354 0.000000 Ba\n0.499799 0.499799 0.500000 Cd\n0.249573 0.000080 0.750000 Cd\n0.000080 0.249573 0.250000 Cd\n0.499799 0.499799 0.000000 Cd\n0.499883 0.698104 0.364500 Ge\n0.621221 0.000120 0.571424 Ge\n0.820741 0.879426 0.250000 Ge\n0.499863 0.302210 0.135545 Ge\n0.389167 0.000065 0.950510 Ge\n0.199785 0.110689 0.250000 Ge\n0.499863 0.302210 0.364455 Ge\n0.389167 0.000065 0.549490 Ge\n0.499883 0.698104 0.135500 Ge\n0.621221 0.000120 0.928576 Ge\n0.799706 0.110663 0.250000 Ge\n0.178627 0.879239 0.250000 Ge\n0.698104 0.499883 0.864500 Ge\n0.000120 0.621221 0.071424 Ge\n0.879426 0.820741 0.750000 Ge\n0.302210 0.499863 0.635545 Ge\n0.000065 0.389167 0.450510 Ge\n0.110689 0.199785 0.750000 Ge\n0.302210 0.499863 0.864455 Ge\n0.000065 0.389167 0.049490 Ge\n0.698104 0.499883 0.635500 Ge\n0.000120 0.621221 0.428576 Ge\n0.110663 0.799706 0.750000 Ge\n0.879239 0.178627 0.750000 Ge\n0.684943 0.820427 0.433045 Ge\n0.316706 0.184280 0.066619 Ge\n0.316706 0.184280 0.433381 Ge\n0.684943 0.820427 0.066955 Ge\n0.681780 0.180983 0.063436 Ge\n0.313797 0.817041 0.429923 Ge\n0.313797 0.817041 0.070077 Ge\n0.681780 0.180983 0.436564 Ge\n0.820427 0.684943 0.933045 Ge\n0.184280 0.316706 0.566619 Ge\n0.184280 0.316706 0.933381 Ge\n0.820427 0.684943 0.566955 Ge\n0.180983 0.681780 0.563436 Ge\n0.817041 0.313797 0.929923 Ge\n0.817041 0.313797 0.570077 Ge\n0.180983 0.681780 0.936564 Ge\n",
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{
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"structure_string": "Cs2 Rb1 In1 Cl6\n1.0\n0.000000 5.682925 5.682925\n5.682925 0.000000 5.682925\n5.682925 5.682925 0.000000\nCs Rb In Cl\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 In\n0.775698 0.224302 0.224302 Cl\n0.224302 0.224302 0.775698 Cl\n0.224302 0.775698 0.775698 Cl\n0.224302 0.775698 0.224302 Cl\n0.775698 0.224302 0.775698 Cl\n0.775698 0.775698 0.224302 Cl\n",
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