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{
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{
"id": "mp-1078460",
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"structure_string": "Li4 Cu2 Sn4\n1.0\n-2.210127 2.210127 9.755982\n2.210127 -2.210127 9.755982\n2.210127 2.210127 -9.755982\nLi Cu Sn\n4 2 4\ndirect\n0.826109 0.826109 0.000000 Li\n0.576109 0.076109 0.500000 Li\n0.923891 0.423891 0.500000 Li\n0.173891 0.173891 0.000000 Li\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.323360 0.323360 0.000000 Sn\n0.073360 0.573360 0.500000 Sn\n0.426640 0.926640 0.500000 Sn\n0.676640 0.676640 0.000000 Sn\n",
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{
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"structure_string": "Mn3 Ga1\n1.0\n1.299621 -2.251010 0.000000\n1.299621 2.251010 0.000000\n0.000000 0.000000 8.157710\nMn Ga\n3 1\ndirect\n0.333333 0.666667 0.500000 Mn\n0.000000 0.000000 0.260779 Mn\n0.000000 0.000000 0.739221 Mn\n0.333333 0.666667 0.000000 Ga\n",
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{
"id": "mp-865174",
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"updated_at": "2021-11-28T01:38:20.279000Z",
"spacegroup": 225
},
{
"id": "mp-1028163",
"created_at": "2022-09-04T14:47:42.143533Z",
"structure_string": "Mg14 Al1 Bi1\n1.0\n6.338420 -0.168771 0.000000\n-3.315370 5.742389 0.000000\n0.000000 0.000000 10.369121\nMg Al Bi\n14 1 1\ndirect\n0.168754 0.334377 0.625000 Mg\n0.169757 0.834878 0.625000 Mg\n0.668962 0.334066 0.125000 Mg\n0.667511 0.333306 0.625000 Mg\n0.668962 0.834895 0.125000 Mg\n0.667511 0.834204 0.625000 Mg\n0.332420 0.173979 0.375659 Mg\n0.332420 0.173979 0.874341 Mg\n0.332420 0.658442 0.375659 Mg\n0.332420 0.658442 0.874341 Mg\n0.837087 0.168544 0.371246 Mg\n0.837087 0.168544 0.878754 Mg\n0.828918 0.664460 0.380577 Mg\n0.828918 0.664460 0.869423 Mg\n0.163600 0.331799 0.125000 Al\n0.163253 0.831626 0.125000 Bi\n",
"nsites": 16,
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"elements": [
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"formula_full": "Mg14 Al1 Bi1",
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"spacegroup": 38
},
{
"id": "mp-678801",
"created_at": "2022-09-04T14:47:42.178928Z",
"structure_string": "Pr7 Mn8 O24\n1.0\n7.810454 5.527410 0.000000\n-7.810454 5.527410 0.000000\n0.000000 5.496641 5.520350\nPr Mn O\n7 8 24\ndirect\n0.392702 0.898960 0.967769 Pr\n0.112743 0.112743 0.537904 Pr\n0.386363 0.889641 0.474920 Pr\n0.898960 0.392702 0.967769 Pr\n0.616769 0.616769 0.525188 Pr\n0.889641 0.386363 0.474920 Pr\n0.611210 0.611210 0.014225 Pr\n0.752185 0.000743 0.002919 Mn\n0.499375 0.252576 0.499395 Mn\n0.757294 0.003219 0.490771 Mn\n0.250655 0.495881 0.998373 Mn\n0.000743 0.752185 0.002919 Mn\n0.003219 0.757294 0.490771 Mn\n0.252576 0.499375 0.499395 Mn\n0.495881 0.250655 0.998373 Mn\n0.749744 0.040587 0.729157 O\n0.588968 0.089764 0.506696 O\n0.240509 0.010397 0.753066 O\n0.010397 0.240509 0.753066 O\n0.455090 0.247512 0.272786 O\n0.655323 0.155877 0.012481 O\n0.842772 0.842772 0.988745 O\n0.257899 0.552861 0.718288 O\n0.040587 0.749744 0.729157 O\n0.481206 0.772429 0.217293 O\n0.278155 0.977882 0.233307 O\n0.897164 0.897164 0.531259 O\n0.089764 0.588968 0.506696 O\n0.734839 0.516315 0.775388 O\n0.516315 0.734839 0.775388 O\n0.942006 0.713427 0.296957 O\n0.713427 0.942006 0.296957 O\n0.155877 0.655323 0.012481 O\n0.370034 0.370034 0.970192 O\n0.552861 0.257899 0.718288 O\n0.977882 0.278155 0.233307 O\n0.772429 0.481206 0.217293 O\n0.433287 0.433287 0.462055 O\n0.247512 0.455090 0.272786 O\n",
"nsites": 39,
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"elements": [
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"chemical_system": "Mn-O-Pr",
"density": 6.305151903894926,
"density_atomic": 0.08182199019907542,
"volume": 476.6444803543864,
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"formula_full": "Pr7 Mn8 O24",
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"formula_anonymous": "A7B8C24",
"energy": -334.79427261,
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{
"id": "mp-23733",
"created_at": "2022-09-04T14:47:42.388682Z",
"structure_string": "Cu6 H4 C4 O16\n1.0\n6.030635 0.000000 0.000000\n0.000000 5.070037 0.000000\n0.000000 0.502511 10.488037\nCu H C O\n6 4 4 16\ndirect\n0.499518 0.250909 0.916214 Cu\n0.999518 0.749091 0.583786 Cu\n0.500482 0.749091 0.083786 Cu\n0.000482 0.250909 0.416214 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.299474 0.820709 0.875114 H\n0.799474 0.179291 0.624886 H\n0.700526 0.179291 0.124886 H\n0.200526 0.820709 0.375114 H\n0.806159 0.666615 0.819098 C\n0.306159 0.333385 0.680902 C\n0.693841 0.666615 0.319098 C\n0.193841 0.333385 0.180902 C\n0.302641 0.431367 0.791942 O\n0.802641 0.568633 0.708058 O\n0.191460 0.931234 0.449792 O\n0.691460 0.068766 0.050208 O\n0.808540 0.068766 0.550208 O\n0.308540 0.931234 0.949792 O\n0.586496 0.885730 0.333505 O\n0.086496 0.114270 0.166495 O\n0.413504 0.114270 0.666495 O\n0.913504 0.885730 0.833505 O\n0.794401 0.551194 0.415474 O\n0.294401 0.448806 0.084526 O\n0.205599 0.448806 0.584526 O\n0.705599 0.551194 0.915474 O\n0.697359 0.568633 0.208058 O\n0.197359 0.431367 0.291942 O\n",
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],
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"density": 3.569560923456768,
"density_atomic": 0.09355195579795927,
"volume": 320.67742191077116,
"volume_molar": 6.43721524433524,
"formula_full": "Cu6 H4 C4 O16",
"formula_reduced": "Cu3H2(CO4)2",
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"energy": -194.33934626,
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},
{
"id": "mp-849445",
"created_at": "2022-09-04T14:47:42.111944Z",
"structure_string": "Li4 Mn2 V2 P4 H4 O20\n1.0\n4.701993 -1.913425 4.635775\n-1.962391 7.049688 -0.043143\n-6.250202 -2.101261 4.806152\nLi Mn V P H O\n4 2 2 4 4 20\ndirect\n0.573511 0.826754 0.177127 Li\n0.070502 0.826106 0.676920 Li\n0.426426 0.173275 0.822789 Li\n0.929366 0.173989 0.323052 Li\n0.499918 0.999713 0.500083 Mn\n0.999967 0.000026 0.999907 Mn\n0.999867 0.500046 0.000050 V\n0.500046 0.499920 0.500107 V\n0.520557 0.231507 0.154445 P\n0.017108 0.231511 0.654369 P\n0.479428 0.768524 0.845581 P\n0.982928 0.768550 0.345643 P\n0.213184 0.335173 0.149902 H\n0.712553 0.339226 0.650359 H\n0.786927 0.665223 0.850195 H\n0.287378 0.660500 0.349592 H\n0.442632 0.725203 0.398427 O\n0.943331 0.729902 0.895551 O\n0.557301 0.274361 0.601467 O\n0.056743 0.270363 0.104506 O\n0.461767 0.378081 0.260657 O\n0.958031 0.378363 0.760378 O\n0.538301 0.621925 0.739355 O\n0.041877 0.621659 0.239531 O\n0.327093 0.652242 0.980902 O\n0.833652 0.657065 0.482255 O\n0.672882 0.347844 0.019105 O\n0.166399 0.342938 0.517760 O\n0.308445 0.067982 0.052701 O\n0.802532 0.065132 0.555523 O\n0.691608 0.932084 0.947227 O\n0.197648 0.934671 0.444477 O\n0.619288 0.120986 0.261404 O\n0.117154 0.122273 0.761631 O\n0.380698 0.878978 0.738601 O\n0.882954 0.877902 0.238424 O\n",
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{
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{
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"structure_string": "Ag4 N12 O12\n1.0\n6.029281 0.000000 0.000000\n0.000000 7.930658 0.000000\n0.000000 0.000000 10.435859\nAg N O\n4 12 12\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.262629 0.985699 N\n0.000000 0.737371 0.014301 N\n0.500000 0.762629 0.514301 N\n0.500000 0.237371 0.485699 N\n0.500000 0.135091 0.825557 N\n0.500000 0.864909 0.174443 N\n0.000000 0.635091 0.674443 N\n0.000000 0.364909 0.325557 N\n0.000000 0.076749 0.656675 N\n0.000000 0.923251 0.343325 N\n0.500000 0.576749 0.843325 N\n0.500000 0.423251 0.156675 N\n0.000000 0.234843 0.674786 O\n0.000000 0.765157 0.325214 O\n0.500000 0.734843 0.825214 O\n0.500000 0.265157 0.174786 O\n0.180218 0.998700 0.648820 O\n0.180218 0.001300 0.351180 O\n0.319782 0.498700 0.851180 O\n0.319782 0.501300 0.148820 O\n0.819782 0.001300 0.351180 O\n0.819782 0.998700 0.648820 O\n0.680218 0.501300 0.148820 O\n0.680218 0.498700 0.851180 O\n",
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{
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"structure_string": "La3 Cr2 N6\n1.0\n-1.927705 1.927705 10.014025\n1.927705 -1.927705 10.014025\n1.927705 1.927705 -10.014025\nLa Cr N\n3 2 6\ndirect\n0.178976 0.178976 0.000000 La\n0.821024 0.821024 0.000000 La\n0.000000 0.000000 0.000000 La\n0.602257 0.602257 0.000000 Cr\n0.397743 0.397743 0.000000 Cr\n0.693512 0.693512 0.000000 N\n0.586825 0.086825 0.500000 N\n0.413175 0.913175 0.500000 N\n0.086825 0.586825 0.500000 N\n0.913175 0.413175 0.500000 N\n0.306488 0.306488 0.000000 N\n",
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