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{
"id": "mp-1410976",
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"structure_string": "Li3 Mn3 O5 F3\n1.0\n5.818403 0.000000 0.000000\n2.690956 5.257196 0.000000\n2.909512 1.811771 4.910063\nLi Mn O F\n3 3 5 3\ndirect\n0.990673 0.022665 0.004462 Li\n0.758830 0.619657 0.129174 Li\n0.504005 0.230712 0.251947 Li\n0.250077 0.130077 0.618474 Mn\n0.249970 0.613668 0.611890 Mn\n0.750328 0.625413 0.624795 Mn\n0.241914 0.386723 0.403134 O\n0.697697 0.423910 0.835871 O\n0.281004 0.872518 0.422639 O\n0.219553 0.376663 0.822810 O\n0.801908 0.828624 0.415350 O\n0.741554 0.380784 0.359063 F\n0.756066 0.867626 0.894044 F\n0.256423 0.870960 0.856348 F\n",
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},
{
"id": "mp-1227242",
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"structure_string": "Ce1 In7 Cu5\n1.0\n-2.753773 4.785646 4.800277\n2.753773 -4.785646 4.800277\n2.753773 4.785646 -4.800277\nCe In Cu\n1 7 5\ndirect\n0.999608 0.999608 0.000000 Ce\n0.344288 0.344288 0.000000 In\n0.665570 0.665570 0.000000 In\n0.670699 0.012904 0.657795 In\n0.355109 0.012904 0.342205 In\n0.223815 0.723815 0.500000 In\n0.185000 0.486775 0.698225 In\n0.788549 0.486775 0.301775 In\n0.506520 0.993759 0.002846 Cu\n0.506520 0.503675 0.512761 Cu\n0.990914 0.993759 0.487239 Cu\n0.990914 0.503675 0.997154 Cu\n0.772493 0.272493 0.500000 Cu\n",
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},
{
"id": "mp-1209817",
"created_at": "2022-09-04T14:47:08.916909Z",
"structure_string": "Re4 H4 C4 S4 N8 Cl12 O4\n1.0\n7.844242 0.000000 0.000000\n0.000000 11.363811 0.000000\n0.000000 0.000000 11.737821\nRe H C S N Cl O\n4 4 4 4 8 12 4\ndirect\n0.301898 0.154123 0.656140 Re\n0.698102 0.845877 0.156140 Re\n0.698102 0.654123 0.656140 Re\n0.301898 0.345877 0.156140 Re\n0.266445 0.218841 0.527050 H\n0.733555 0.781159 0.027050 H\n0.733555 0.718841 0.527050 H\n0.266445 0.281159 0.027050 H\n0.155702 0.529831 0.933314 C\n0.844298 0.470169 0.433314 C\n0.844298 0.029831 0.933314 C\n0.155702 0.970169 0.433314 C\n0.074579 0.080100 0.498412 S\n0.925421 0.919900 0.998412 S\n0.925421 0.580100 0.498412 S\n0.074579 0.419900 0.998412 S\n0.187496 0.593409 0.833346 N\n0.812504 0.406591 0.333346 N\n0.812504 0.093409 0.833346 N\n0.187496 0.906591 0.333346 N\n0.262676 0.627886 0.925492 N\n0.737324 0.372114 0.425492 N\n0.737324 0.127886 0.925492 N\n0.262676 0.872114 0.425492 N\n0.520615 0.076127 0.548549 Cl\n0.479385 0.923873 0.048549 Cl\n0.479385 0.576127 0.548549 Cl\n0.520615 0.423873 0.048549 Cl\n0.484346 0.282700 0.738680 Cl\n0.515654 0.717300 0.238680 Cl\n0.515654 0.782700 0.738680 Cl\n0.484346 0.217300 0.238680 Cl\n0.075764 0.275578 0.702255 Cl\n0.924236 0.724422 0.202255 Cl\n0.924236 0.775578 0.702255 Cl\n0.075764 0.224422 0.202255 Cl\n0.246374 0.028519 0.730562 O\n0.753626 0.971481 0.230562 O\n0.753626 0.528519 0.730562 O\n0.246374 0.471481 0.230562 O\n",
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"elements": [
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"formula_full": "Re4 H4 C4 S4 N8 Cl12 O4",
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"spacegroup": 29
},
{
"id": "mp-1096957",
"created_at": "2022-09-04T14:47:08.919054Z",
"structure_string": "Cr24 N48\n1.0\n5.557330 0.000000 0.000000\n0.000000 9.009159 0.000000\n0.000000 0.000000 29.151278\nCr N\n24 48\ndirect\n0.108598 0.806761 0.861346 Cr\n0.891402 0.306761 0.638654 Cr\n0.391402 0.193239 0.361346 Cr\n0.608598 0.693239 0.138654 Cr\n0.002123 0.185720 0.861425 Cr\n0.997877 0.685720 0.638575 Cr\n0.497877 0.814280 0.361425 Cr\n0.502123 0.314280 0.138575 Cr\n0.116285 0.687004 0.973118 Cr\n0.883715 0.187004 0.526882 Cr\n0.383715 0.312996 0.473118 Cr\n0.616285 0.812996 0.026882 Cr\n0.007256 0.311128 0.972123 Cr\n0.992744 0.811128 0.527877 Cr\n0.492744 0.688872 0.472123 Cr\n0.507256 0.188872 0.027877 Cr\n0.608292 0.686665 0.805851 Cr\n0.391708 0.186665 0.694149 Cr\n0.891708 0.313335 0.305851 Cr\n0.108292 0.813335 0.194149 Cr\n0.503566 0.306825 0.804601 Cr\n0.496434 0.806825 0.695399 Cr\n0.996434 0.693175 0.304601 Cr\n0.003566 0.193175 0.195399 Cr\n0.555359 0.487606 0.805331 N\n0.444641 0.987606 0.694669 N\n0.944641 0.512394 0.305331 N\n0.055359 0.012394 0.194669 N\n0.065176 0.988972 0.862164 N\n0.934824 0.488972 0.637836 N\n0.434824 0.011028 0.362164 N\n0.565176 0.511028 0.137836 N\n0.062853 0.496764 0.974044 N\n0.937147 0.996764 0.525956 N\n0.437147 0.503236 0.474044 N\n0.562853 0.003236 0.025956 N\n0.088526 0.740815 0.917376 N\n0.911474 0.240815 0.582624 N\n0.411474 0.259185 0.417376 N\n0.588526 0.759185 0.082624 N\n0.956375 0.249369 0.916156 N\n0.043625 0.749369 0.583844 N\n0.543625 0.750631 0.416156 N\n0.456375 0.250631 0.083844 N\n0.434711 0.248159 0.748804 N\n0.565289 0.748159 0.751196 N\n0.065289 0.751841 0.248804 N\n0.934711 0.251841 0.251196 N\n0.893703 0.724087 0.826447 N\n0.106297 0.224087 0.673553 N\n0.606297 0.275913 0.326447 N\n0.393703 0.775913 0.173553 N\n0.751972 0.216511 0.827294 N\n0.248028 0.716511 0.672706 N\n0.748028 0.783489 0.327294 N\n0.251972 0.283489 0.172706 N\n0.400084 0.762898 0.840236 N\n0.599916 0.262898 0.659764 N\n0.099916 0.237102 0.340236 N\n0.900084 0.737102 0.159764 N\n0.247949 0.265352 0.839135 N\n0.752051 0.765352 0.660865 N\n0.252051 0.734648 0.339135 N\n0.747949 0.234648 0.160865 N\n0.902883 0.772334 0.006758 N\n0.097117 0.272334 0.493242 N\n0.597117 0.227666 0.506758 N\n0.402883 0.727666 0.993242 N\n0.752272 0.276908 0.006049 N\n0.247728 0.776908 0.493951 N\n0.747728 0.723092 0.506049 N\n0.252272 0.223092 0.993951 N\n",
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"elements": [
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"density": 2.1847103107874712,
"density_atomic": 0.04933151569225711,
"volume": 1459.5132338757808,
"volume_molar": 12.207491854837155,
"formula_full": "Cr24 N48",
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"formula_anonymous": "AB2",
"energy": -639.62432011,
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"spacegroup": 19
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{
"id": "mp-768377",
"created_at": "2022-09-04T14:47:08.979873Z",
"structure_string": "Fe3 Cu3 P6 O24\n1.0\n8.501626 -0.067039 -0.047317\n4.278054 -7.445627 0.000000\n4.278054 -2.493788 -7.015582\nFe Cu P O\n3 3 6 24\ndirect\n0.066362 0.644546 0.644546 Fe\n0.429953 0.856682 0.856682 Fe\n0.931496 0.356168 0.356168 Fe\n0.997573 0.000809 0.000809 Cu\n0.569419 0.143527 0.143527 Cu\n0.498487 0.500504 0.500504 Cu\n0.250395 0.249636 0.543908 P\n0.250395 0.956061 0.249636 P\n0.250395 0.543908 0.956061 P\n0.748247 0.456411 0.045072 P\n0.748247 0.045072 0.750271 P\n0.748247 0.750271 0.456411 P\n0.067775 0.113652 0.314663 O\n0.067775 0.503910 0.113652 O\n0.067775 0.314663 0.503910 O\n0.226252 0.087442 0.742770 O\n0.440279 0.187947 0.388160 O\n0.269757 0.411822 0.561946 O\n0.226252 0.943536 0.087442 O\n0.269757 0.756475 0.411822 O\n0.565094 0.613809 0.006178 O\n0.269757 0.561946 0.756475 O\n0.775764 0.258240 0.052401 O\n0.565094 0.006178 0.814919 O\n0.440279 0.983615 0.187947 O\n0.226252 0.742770 0.943536 O\n0.726418 0.440965 0.243926 O\n0.440279 0.388160 0.983615 O\n0.726418 0.243926 0.588689 O\n0.775764 0.052401 0.913595 O\n0.726418 0.588689 0.440965 O\n0.565094 0.814919 0.613809 O\n0.775764 0.913595 0.258240 O\n0.932257 0.682302 0.496668 O\n0.932257 0.496668 0.888772 O\n0.932257 0.888772 0.682302 O\n",
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"formula_full": "Fe3 Cu3 P6 O24",
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{
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"structure_string": "Mg1 Sn3\n1.0\n-1.688683 2.728191 5.644625\n1.688683 -2.728191 5.644625\n1.688683 2.728191 -5.644625\nMg Sn\n1 3\ndirect\n0.668674 0.000000 0.668674 Mg\n0.169507 0.500000 0.669507 Sn\n0.251824 0.254247 0.997577 Sn\n0.743329 0.745753 0.997577 Sn\n",
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{
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"structure_string": "Ta1 Se6\n1.0\n5.030092 -8.664420 0.000000\n5.030092 8.664420 0.000000\n0.000000 0.000000 57.327041\nTa Se\n1 6\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.250000 Se\n0.000000 0.000000 0.750000 Se\n0.246090 0.998302 0.000000 Se\n0.753910 0.001698 0.000000 Se\n0.998302 0.246090 0.000000 Se\n0.001698 0.753910 0.000000 Se\n",
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{
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"structure_string": "La4 Co2 Ru2 O12\n1.0\n4.550093 -0.013915 -3.248380\n-0.015142 5.770501 0.002676\n4.530999 -0.008836 6.473633\nLa Co Ru O\n4 2 2 12\ndirect\n0.014047 0.438538 0.249472 La\n0.985953 0.561467 0.750526 La\n0.486185 0.940411 0.251692 La\n0.513802 0.059585 0.748312 La\n0.499999 0.500000 0.999999 Co\n0.000003 0.000000 0.500000 Co\n0.000006 0.000006 0.000000 Ru\n0.499996 0.499999 0.500001 Ru\n0.294439 0.196580 0.045236 O\n0.705558 0.803420 0.954768 O\n0.206087 0.697422 0.455656 O\n0.793915 0.302570 0.544344 O\n0.196144 0.709179 0.053047 O\n0.803859 0.290824 0.946952 O\n0.303467 0.207759 0.449526 O\n0.696534 0.792241 0.550472 O\n0.907484 0.020670 0.246781 O\n0.092523 0.979332 0.753218 O\n0.592409 0.520637 0.254355 O\n0.407591 0.479361 0.745643 O\n",
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{
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"structure_string": "Eu1 Ag3\n1.0\n-2.506417 2.506417 3.725967\n2.506417 -2.506417 3.725967\n2.506417 2.506417 -3.725967\nEu Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Eu\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
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{
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"structure_string": "Mn10 Bi8 Rh4\n1.0\n-6.152159 0.000000 -6.152159\n6.152159 -6.152159 0.000000\n-6.152159 -6.152159 0.000000\nMn Bi Rh\n10 8 4\ndirect\n0.001386 0.000693 0.499307 Mn\n0.500000 0.499307 0.499307 Mn\n0.500000 0.000693 0.499307 Mn\n0.998614 0.499307 0.000693 Mn\n0.500000 0.000693 0.000693 Mn\n0.500000 0.499307 0.000693 Mn\n0.179200 0.089600 0.731200 Mn\n0.820800 0.089600 0.089600 Mn\n0.820800 0.731200 0.089600 Mn\n0.179200 0.089600 0.089600 Mn\n0.500000 0.250000 0.250000 Bi\n0.500000 0.750000 0.750000 Bi\n0.577762 0.288881 0.711119 Bi\n0.000000 0.711119 0.711119 Bi\n0.000000 0.288881 0.711119 Bi\n0.422238 0.711119 0.288881 Bi\n0.000000 0.288881 0.288881 Bi\n0.000000 0.711119 0.288881 Bi\n0.757823 0.878911 0.363266 Rh\n0.242177 0.878911 0.878911 Rh\n0.242177 0.363266 0.878911 Rh\n0.757823 0.878911 0.878911 Rh\n",
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},
{
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"formula_full": "V4 O6 F2",
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{
"id": "mp-1210029",
"created_at": "2022-09-04T14:47:08.982896Z",
"structure_string": "Nd12 Ge8 Rh8\n1.0\n5.709291 0.000000 0.000000\n0.000000 8.140306 0.000000\n0.000000 0.000000 13.462300\nNd Ge Rh\n12 8 8\ndirect\n0.647822 0.247523 0.250000 Nd\n0.352178 0.752477 0.750000 Nd\n0.352178 0.747523 0.250000 Nd\n0.647822 0.252477 0.750000 Nd\n0.148225 0.392556 0.100883 Nd\n0.851775 0.607444 0.899117 Nd\n0.851775 0.607444 0.600883 Nd\n0.851775 0.892556 0.399117 Nd\n0.148225 0.392556 0.399117 Nd\n0.148225 0.107444 0.600883 Nd\n0.148225 0.107444 0.899117 Nd\n0.851775 0.892556 0.100883 Nd\n0.151733 0.104387 0.250000 Ge\n0.848267 0.895613 0.750000 Ge\n0.848267 0.604387 0.250000 Ge\n0.151733 0.395613 0.750000 Ge\n0.645342 0.250000 0.000000 Ge\n0.354658 0.750000 0.000000 Ge\n0.354658 0.750000 0.500000 Ge\n0.645342 0.250000 0.500000 Ge\n0.378885 0.035249 0.091563 Rh\n0.621115 0.964751 0.908437 Rh\n0.621115 0.964751 0.591563 Rh\n0.621115 0.535249 0.408437 Rh\n0.378885 0.035249 0.408437 Rh\n0.378885 0.464751 0.591563 Rh\n0.378885 0.464751 0.908437 Rh\n0.621115 0.535249 0.091563 Rh\n",
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"formula_full": "Nd12 Ge8 Rh8",
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"updated_at": "2021-11-28T01:37:58.391000Z",
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}
]
}