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{
"id": "mp-12660",
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{
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"structure_string": "Ba8 Cr4 O16\n1.0\n6.005129 0.000000 0.000000\n0.000000 7.734768 0.000000\n0.000000 0.000000 10.712576\nBa Cr O\n8 4 16\ndirect\n0.250001 0.995302 0.696153 Ba\n0.750001 0.504698 0.196153 Ba\n0.250001 0.495302 0.803846 Ba\n0.750001 0.004698 0.303846 Ba\n0.250001 0.650816 0.429313 Ba\n0.750001 0.349184 0.570688 Ba\n0.250001 0.150816 0.070687 Ba\n0.750001 0.849184 0.929313 Ba\n0.250001 0.718431 0.078515 Cr\n0.750001 0.281569 0.921485 Cr\n0.250001 0.218431 0.421485 Cr\n0.750001 0.781569 0.578515 Cr\n0.996458 0.191191 0.852226 O\n0.496459 0.808809 0.147774 O\n0.503541 0.691191 0.647774 O\n0.003541 0.308809 0.352226 O\n0.003541 0.808809 0.147774 O\n0.503541 0.191191 0.852226 O\n0.496459 0.308809 0.352226 O\n0.996458 0.691191 0.647774 O\n0.250001 0.811630 0.921591 O\n0.750001 0.188370 0.078409 O\n0.250001 0.311630 0.578409 O\n0.750001 0.688370 0.421591 O\n0.750001 0.011489 0.578700 O\n0.250001 0.988511 0.421300 O\n0.250001 0.488511 0.078700 O\n0.750001 0.511489 0.921300 O\n",
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},
{
"id": "mp-29245",
"created_at": "2022-09-04T14:43:00.389373Z",
"structure_string": "Cd4 P6 Br2\n1.0\n4.612501 4.110399 0.000000\n-4.612501 4.110399 0.000000\n0.000000 1.340132 7.534134\nCd P Br\n4 6 2\ndirect\n0.894499 0.598176 0.220663 Cd\n0.598176 0.894499 0.720663 Cd\n0.401824 0.105501 0.279338 Cd\n0.105501 0.401824 0.779338 Cd\n0.694984 0.305016 0.750000 P\n0.305016 0.694984 0.250000 P\n0.658524 0.567203 0.540114 P\n0.567203 0.658524 0.040114 P\n0.341476 0.432797 0.459886 P\n0.432797 0.341476 0.959886 P\n0.874188 0.125812 0.250000 Br\n0.125812 0.874188 0.750000 Br\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Br-Cd-P",
"density": 4.622674619002375,
"density_atomic": 0.042004658248212506,
"volume": 285.6826004651676,
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"formula_full": "Cd4 P6 Br2",
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"formula_anonymous": "AB2C3",
"energy": -44.16129142,
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"updated_at": "2021-11-28T01:36:03.732000Z",
"spacegroup": 15
},
{
"id": "mp-1195022",
"created_at": "2022-09-04T14:43:00.400144Z",
"structure_string": "U8 P8 Cl40 O16\n1.0\n8.588250 0.000000 0.000000\n0.000000 9.239299 0.000000\n0.000000 0.000000 24.715951\nU P Cl O\n8 8 40 16\ndirect\n0.500000 0.605862 0.387872 U\n0.500000 0.394138 0.612128 U\n0.500000 0.105862 0.112128 U\n0.500000 0.894138 0.887872 U\n0.000000 0.739389 0.358024 U\n0.000000 0.260611 0.641976 U\n0.000000 0.239389 0.141976 U\n0.000000 0.760611 0.858024 U\n0.500000 0.760313 0.027907 P\n0.500000 0.239687 0.972093 P\n0.500000 0.260313 0.472093 P\n0.500000 0.739687 0.527907 P\n0.000000 0.591943 0.220686 P\n0.000000 0.408057 0.779314 P\n0.000000 0.091943 0.279314 P\n0.000000 0.908057 0.720686 P\n0.190175 0.537065 0.409088 Cl\n0.190175 0.462935 0.590912 Cl\n0.809825 0.037065 0.090912 Cl\n0.809825 0.962935 0.909088 Cl\n0.809825 0.462935 0.590912 Cl\n0.809825 0.537065 0.409088 Cl\n0.190175 0.962935 0.909088 Cl\n0.190175 0.037065 0.090912 Cl\n0.315638 0.644023 0.050161 Cl\n0.315638 0.355977 0.949839 Cl\n0.684362 0.144023 0.449839 Cl\n0.684362 0.855977 0.550161 Cl\n0.684362 0.355977 0.949839 Cl\n0.684362 0.644023 0.050161 Cl\n0.315638 0.855977 0.550161 Cl\n0.315638 0.144023 0.449839 Cl\n0.184637 0.698395 0.192375 Cl\n0.184637 0.301605 0.807625 Cl\n0.815363 0.198395 0.307625 Cl\n0.815363 0.801605 0.692375 Cl\n0.815363 0.301605 0.807625 Cl\n0.815363 0.698395 0.192375 Cl\n0.184637 0.801605 0.692375 Cl\n0.184637 0.198395 0.307625 Cl\n0.309492 0.813390 0.340492 Cl\n0.309492 0.186610 0.659508 Cl\n0.690508 0.313390 0.159508 Cl\n0.690508 0.686610 0.840492 Cl\n0.690508 0.186610 0.659508 Cl\n0.690508 0.813390 0.340492 Cl\n0.309492 0.686610 0.840492 Cl\n0.309492 0.313390 0.159508 Cl\n0.500000 0.953349 0.197232 Cl\n0.500000 0.046651 0.802768 Cl\n0.500000 0.453349 0.302768 Cl\n0.500000 0.546651 0.697232 Cl\n0.000000 0.907617 0.438759 Cl\n0.000000 0.092383 0.561241 Cl\n0.000000 0.407617 0.061241 Cl\n0.000000 0.592383 0.938759 Cl\n0.500000 0.728472 0.466287 O\n0.500000 0.271528 0.533713 O\n0.500000 0.228472 0.033713 O\n0.500000 0.771528 0.966287 O\n0.500000 0.902963 0.057821 O\n0.500000 0.097037 0.942179 O\n0.500000 0.402963 0.442179 O\n0.500000 0.597037 0.557821 O\n0.000000 0.606409 0.282348 O\n0.000000 0.393591 0.717652 O\n0.000000 0.106409 0.217652 O\n0.000000 0.893591 0.782348 O\n0.000000 0.937651 0.299662 O\n0.000000 0.062349 0.700338 O\n0.000000 0.437651 0.200338 O\n0.000000 0.562349 0.799662 O\n",
"nsites": 72,
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"elements": [
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],
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"density": 3.2395746767614,
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"volume": 1961.196120460841,
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"formula_full": "U8 P8 Cl40 O16",
"formula_reduced": "UPCl5O2",
"formula_anonymous": "ABC2D5",
"energy": -447.33914121,
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"updated_at": "2021-11-28T01:36:07.553000Z",
"spacegroup": 55
},
{
"id": "mp-5336",
"created_at": "2022-09-04T14:43:00.411131Z",
"structure_string": "Sn1 Mo6 S8\n1.0\n4.672415 -4.633970 0.000000\n4.672415 4.633970 0.000000\n0.076574 0.000000 6.580218\nSn Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sn\n0.774221 0.585095 0.438502 Mo\n0.438502 0.774221 0.585095 Mo\n0.585095 0.438502 0.774221 Mo\n0.225779 0.414905 0.561498 Mo\n0.561498 0.225779 0.414905 Mo\n0.414905 0.561498 0.225779 Mo\n0.758454 0.758454 0.758454 S\n0.241546 0.241546 0.241546 S\n0.259453 0.619609 0.872998 S\n0.872998 0.259453 0.619609 S\n0.619609 0.872998 0.259453 S\n0.740547 0.380391 0.127002 S\n0.127002 0.740547 0.380391 S\n0.380391 0.127002 0.740547 S\n",
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"density": 5.541219299874331,
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"volume": 284.9475353364468,
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"formula_full": "Sn1 Mo6 S8",
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"spacegroup": 148
},
{
"id": "mp-756787",
"created_at": "2022-09-04T14:43:00.595796Z",
"structure_string": "Li3 Co1 Ni4 O8\n1.0\n2.878829 5.073360 0.000000\n-2.878829 5.073360 0.000000\n0.000000 3.325098 4.764199\nLi Co Ni O\n3 1 4 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.263542 0.737436 0.762281 O\n0.736458 0.262564 0.237719 O\n0.269882 0.269882 0.211810 O\n0.730118 0.730118 0.788190 O\n0.249645 0.249645 0.778727 O\n0.750355 0.750355 0.221273 O\n0.737436 0.263542 0.762281 O\n0.262564 0.736458 0.237719 O\n",
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{
"id": "mp-1197377",
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