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{
"id": "mp-1217361",
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"structure_string": "Ti4 Fe2 B4 Ru4 Rh6\n1.0\n3.001726 0.000000 0.000000\n0.000000 9.113777 0.000000\n0.000000 0.000000 9.201650\nTi Fe B Ru Rh\n4 2 4 4 6\ndirect\n0.000000 0.322962 0.820522 Ti\n0.000000 0.677038 0.179478 Ti\n0.000000 0.822962 0.679478 Ti\n0.000000 0.177038 0.320522 Ti\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.876421 0.372378 B\n0.000000 0.123579 0.627622 B\n0.000000 0.376421 0.127622 B\n0.000000 0.623579 0.872378 B\n0.500000 0.426797 0.288008 Ru\n0.500000 0.573203 0.711992 Ru\n0.500000 0.926797 0.211992 Ru\n0.500000 0.073203 0.788008 Ru\n0.500000 0.715685 0.427033 Rh\n0.500000 0.284315 0.572967 Rh\n0.500000 0.784315 0.927033 Rh\n0.500000 0.215685 0.072967 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n",
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{
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"structure_string": "Os8 Br32\n1.0\n6.433247 0.000000 0.000000\n0.000000 13.144012 0.000000\n0.000000 0.000000 15.464289\nOs Br\n8 32\ndirect\n0.596619 0.870814 0.815506 Os\n0.903381 0.370814 0.815506 Os\n0.903381 0.129186 0.315506 Os\n0.403381 0.370814 0.684494 Os\n0.403381 0.129186 0.184494 Os\n0.596619 0.629186 0.315506 Os\n0.096619 0.629186 0.184494 Os\n0.096619 0.870814 0.684494 Os\n0.231228 0.475617 0.806293 Br\n0.758819 0.013272 0.422101 Br\n0.241181 0.986728 0.577899 Br\n0.951031 0.755445 0.577926 Br\n0.925423 0.733166 0.306332 Br\n0.925423 0.766834 0.806332 Br\n0.258819 0.486728 0.577899 Br\n0.548969 0.255445 0.577926 Br\n0.048969 0.244555 0.422074 Br\n0.758819 0.486728 0.922101 Br\n0.241181 0.513272 0.077899 Br\n0.731228 0.024383 0.193707 Br\n0.425423 0.733166 0.193668 Br\n0.768772 0.975617 0.693707 Br\n0.451031 0.744555 0.422074 Br\n0.951031 0.744555 0.077926 Br\n0.574577 0.233166 0.306332 Br\n0.268772 0.975617 0.806293 Br\n0.768772 0.524383 0.193707 Br\n0.574577 0.266834 0.806332 Br\n0.231228 0.024383 0.306293 Br\n0.268772 0.524383 0.306293 Br\n0.548969 0.244555 0.077926 Br\n0.741181 0.986728 0.922101 Br\n0.048969 0.255445 0.922074 Br\n0.731228 0.475617 0.693707 Br\n0.741181 0.513272 0.422101 Br\n0.258819 0.013272 0.077899 Br\n0.425423 0.766834 0.693668 Br\n0.074577 0.233166 0.193668 Br\n0.451031 0.755445 0.922074 Br\n0.074577 0.266834 0.693668 Br\n",
"nsites": 40,
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"elements": [
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"formula_full": "Os8 Br32",
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"spacegroup": 61
},
{
"id": "mp-14292",
"created_at": "2022-09-04T14:40:16.873003Z",
"structure_string": "Ba2 Nd1 Sb1 O6\n1.0\n0.000000 4.339711 4.339711\n4.339711 0.000000 4.339711\n4.339711 4.339711 0.000000\nBa Nd Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Sb\n0.767627 0.767627 0.232373 O\n0.767627 0.232373 0.767627 O\n0.232373 0.767627 0.232373 O\n0.767627 0.232373 0.232373 O\n0.232373 0.232373 0.767627 O\n0.232373 0.767627 0.767627 O\n",
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"density": 6.467538989921852,
"density_atomic": 0.06117691566317408,
"volume": 163.4603492444386,
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"formula_full": "Ba2 Nd1 Sb1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -72.51227893,
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"updated_at": "2021-11-28T01:34:54.910000Z",
"spacegroup": 225
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{
"id": "mp-568322",
"created_at": "2022-09-04T14:40:16.873934Z",
"structure_string": "Sr3 Li3 Ni4 N4\n1.0\n-2.026529 3.529826 8.402539\n2.026529 -3.529826 8.402539\n2.026529 3.529826 -8.402539\nSr Li Ni N\n3 3 4 4\ndirect\n0.781850 0.781850 0.000000 Sr\n0.218150 0.218150 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.615863 0.115863 0.500000 Li\n0.384137 0.884137 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.630239 0.380277 0.249962 Ni\n0.130316 0.380277 0.750038 Ni\n0.369761 0.619723 0.750038 Ni\n0.869684 0.619723 0.249962 Ni\n0.883603 0.383603 0.500000 N\n0.116397 0.616397 0.500000 N\n0.379479 0.379479 0.000000 N\n0.620521 0.620521 0.000000 N\n",
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"volume": 240.42335259437556,
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"formula_full": "Sr3 Li3 Ni4 N4",
"formula_reduced": "Sr3Li3(NiN)4",
"formula_anonymous": "A3B3C4D4",
"energy": -75.81329081,
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"spacegroup": 71
},
{
"id": "mp-1095503",
"created_at": "2022-09-04T14:40:16.874754Z",
"structure_string": "As4 I1 N1 O6\n1.0\n2.686289 -4.652789 0.000000\n2.686289 4.652789 0.000000\n0.000000 0.000000 10.005331\nAs I N O\n4 1 1 6\ndirect\n0.666667 0.333333 0.780417 As\n0.333333 0.666667 0.780417 As\n0.333333 0.666667 0.219583 As\n0.666667 0.333333 0.219583 As\n0.000000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.686655 O\n0.500000 0.000000 0.686655 O\n0.000000 0.500000 0.686655 O\n0.500000 0.500000 0.313345 O\n0.500000 0.000000 0.313345 O\n0.000000 0.500000 0.313345 O\n",
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"density": 3.5626022451379766,
"density_atomic": 0.04797927684396558,
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"formula_full": "As4 I1 N1 O6",
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"spacegroup": 191
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{
"id": "mp-16837",
"created_at": "2022-09-04T14:40:16.875578Z",
"structure_string": "Nb6 Ag2 O16\n1.0\n-3.572077 3.779880 5.235895\n3.572077 -3.779880 5.235895\n3.572077 3.779880 -5.235895\nNb Ag O\n6 2 16\ndirect\n0.009185 0.766848 0.242337 Nb\n0.990815 0.233152 0.757663 Nb\n0.475489 0.733152 0.742337 Nb\n0.524511 0.266848 0.257663 Nb\n0.500000 0.750000 0.250000 Nb\n0.500000 0.250000 0.750000 Nb\n0.000000 0.750000 0.750000 Ag\n0.000000 0.250000 0.250000 Ag\n0.833922 0.442354 0.992061 O\n0.166078 0.158139 0.608432 O\n0.549706 0.057646 0.891568 O\n0.450294 0.341861 0.507939 O\n0.166078 0.557646 0.007939 O\n0.833922 0.841861 0.391568 O\n0.450294 0.942354 0.108432 O\n0.549706 0.658139 0.492061 O\n0.152949 0.165974 0.986975 O\n0.847051 0.834026 0.013025 O\n0.821001 0.334026 0.486975 O\n0.178999 0.665974 0.513025 O\n0.532779 0.424780 0.107999 O\n0.467221 0.575220 0.892001 O\n0.683218 0.075220 0.607999 O\n0.316782 0.924780 0.392001 O\n",
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"density": 6.043442507840114,
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"volume": 282.7806865215449,
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"energy": -209.25059965000003,
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{
"id": "mp-1302545",
"created_at": "2022-09-04T14:40:16.880602Z",
"structure_string": "Li6 Co8 O16\n1.0\n2.862199 4.992224 -0.008193\n-2.890690 -1.663326 9.681723\n5.770041 -0.026249 -0.008039\nLi Co O\n6 8 16\ndirect\n0.497640 0.996803 0.997608 Li\n0.002359 0.503197 0.502391 Li\n0.000633 0.003262 0.505053 Li\n0.499367 0.496738 0.994947 Li\n0.494518 0.999854 0.505765 Li\n0.005482 0.500145 0.994236 Li\n0.250000 0.750000 0.750000 Co\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.750000 Co\n0.750000 0.250000 0.750000 Co\n0.250000 0.750000 0.250000 Co\n0.750000 0.250000 0.250000 Co\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.250000 Co\n0.368938 0.136596 0.398372 O\n0.900113 0.636468 0.867494 O\n0.131062 0.363404 0.101628 O\n0.599886 0.863532 0.632506 O\n0.877489 0.143107 0.388418 O\n0.367096 0.644560 0.889222 O\n0.111157 0.354675 0.634662 O\n0.614540 0.854322 0.121464 O\n0.889512 0.143740 0.865203 O\n0.364205 0.644707 0.392197 O\n0.610488 0.356260 0.634797 O\n0.135795 0.855292 0.107803 O\n0.388844 0.145325 0.865338 O\n0.885460 0.645677 0.378535 O\n0.622511 0.356893 0.111582 O\n0.132904 0.855440 0.610777 O\n",
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"formula_full": "Li6 Co8 O16",
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{
"id": "mp-603930",
"created_at": "2022-09-04T14:40:16.883225Z",
"structure_string": "Mg4 Si4 O12\n1.0\n4.428286 5.107238 0.000000\n-4.428286 5.107238 0.000000\n0.000000 2.085417 4.945218\nMg Si O\n4 4 12\ndirect\n0.261096 0.738904 0.250000 Mg\n0.899155 0.100845 0.250000 Mg\n0.738904 0.261096 0.750000 Mg\n0.100845 0.899155 0.750000 Mg\n0.619142 0.797355 0.801443 Si\n0.202645 0.380858 0.698557 Si\n0.797355 0.619142 0.301443 Si\n0.380858 0.202645 0.198557 Si\n0.685503 0.620219 0.625659 O\n0.620219 0.685503 0.125659 O\n0.864389 0.376305 0.343795 O\n0.623695 0.135611 0.156205 O\n0.314497 0.379781 0.374341 O\n0.788835 0.974295 0.665834 O\n0.379781 0.314497 0.874341 O\n0.211165 0.025705 0.334166 O\n0.376305 0.864389 0.843795 O\n0.135611 0.623695 0.656205 O\n0.974295 0.788835 0.165834 O\n0.025705 0.211165 0.834166 O\n",
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"formula_full": "Mg4 Si4 O12",
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{
"id": "mp-1033435",
"created_at": "2022-09-04T14:40:16.884016Z",
"structure_string": "Sr1 Mg6 Cr1 O8\n1.0\n8.720591 0.000000 0.000000\n0.000000 4.529595 0.000000\n0.000000 0.000000 4.529595\nSr Mg Cr O\n1 6 1 8\ndirect\n0.000000 -0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260302 0.000000 0.500000 Mg\n0.739698 -0.000000 0.500000 Mg\n0.260302 0.500000 -0.000000 Mg\n0.739698 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Cr\n0.270516 0.000000 0.000000 O\n0.729484 -0.000000 -0.000000 O\n0.251872 0.500000 0.500000 O\n0.748128 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Sr1 Mg6 Cr1 O8",
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{
"id": "mp-729390",
"created_at": "2022-09-04T14:40:16.887381Z",
"structure_string": "Cu16 C24 Br40 N8\n1.0\n14.751706 0.000000 0.000000\n0.000000 9.908410 0.000000\n0.000000 4.360154 19.381454\nCu C Br N\n16 24 40 8\ndirect\n0.784641 0.897890 0.097677 Cu\n0.284641 0.602110 0.402323 Cu\n0.215359 0.102110 0.902323 Cu\n0.715359 0.397890 0.597677 Cu\n0.987975 0.193856 0.053742 Cu\n0.487975 0.306144 0.446258 Cu\n0.012025 0.806144 0.946258 Cu\n0.512025 0.693856 0.553742 Cu\n0.148404 0.444550 0.992116 Cu\n0.648404 0.055450 0.507884 Cu\n0.851596 0.555450 0.007884 Cu\n0.351596 0.944550 0.492116 Cu\n0.306386 0.739529 0.921231 Cu\n0.806386 0.760471 0.578769 Cu\n0.693614 0.260471 0.078769 Cu\n0.193614 0.239529 0.421231 Cu\n0.625499 0.024367 0.851616 C\n0.125499 0.475633 0.648384 C\n0.374501 0.975633 0.148384 C\n0.874501 0.524367 0.351616 C\n0.640414 0.121671 0.803141 C\n0.140414 0.378329 0.696859 C\n0.359586 0.878329 0.196859 C\n0.859586 0.621671 0.303141 C\n0.616324 0.783875 0.919491 C\n0.116324 0.716125 0.580509 C\n0.383676 0.216125 0.080509 C\n0.883676 0.283875 0.419491 C\n0.615041 0.430601 0.181372 C\n0.115041 0.069399 0.318628 C\n0.384959 0.569399 0.818628 C\n0.884959 0.930601 0.681372 C\n0.563499 0.571179 0.261800 C\n0.063499 0.928821 0.238200 C\n0.436501 0.428821 0.738200 C\n0.936501 0.071179 0.761800 C\n0.639706 0.352469 0.143252 C\n0.139706 0.147531 0.356748 C\n0.360294 0.647531 0.856748 C\n0.860294 0.852469 0.643252 C\n0.735434 0.703064 0.063530 Br\n0.235434 0.796936 0.436470 Br\n0.264566 0.296936 0.936470 Br\n0.764566 0.203064 0.563530 Br\n0.822687 0.675611 0.214179 Br\n0.322687 0.824389 0.285821 Br\n0.177313 0.324389 0.785821 Br\n0.677313 0.175611 0.714179 Br\n0.882935 0.041730 0.016137 Br\n0.382935 0.458270 0.483863 Br\n0.117065 0.958270 0.983863 Br\n0.617065 0.541730 0.516137 Br\n0.006020 0.928273 0.158345 Br\n0.506020 0.571727 0.341655 Br\n0.993980 0.071727 0.841655 Br\n0.493980 0.428273 0.658345 Br\n0.014750 0.362662 0.943415 Br\n0.514750 0.137338 0.556585 Br\n0.985250 0.637338 0.056585 Br\n0.485250 0.862662 0.443415 Br\n0.115077 0.281613 0.105993 Br\n0.615077 0.218387 0.394007 Br\n0.884923 0.718387 0.894007 Br\n0.384923 0.781613 0.605993 Br\n0.145900 0.668548 0.891389 Br\n0.645900 0.831452 0.608611 Br\n0.854100 0.331452 0.108611 Br\n0.354100 0.168548 0.391389 Br\n0.269543 0.563888 0.034313 Br\n0.769543 0.936112 0.465687 Br\n0.730457 0.436112 0.965687 Br\n0.230457 0.063888 0.534313 Br\n0.285283 0.974030 0.832679 Br\n0.785283 0.525970 0.667321 Br\n0.714717 0.025970 0.167321 Br\n0.214717 0.474030 0.332679 Br\n0.401448 0.823148 0.999789 Br\n0.901448 0.676852 0.500211 Br\n0.598552 0.176852 0.000211 Br\n0.098552 0.323148 0.499789 Br\n0.617696 0.905217 0.894250 N\n0.117696 0.594783 0.605750 N\n0.382304 0.094783 0.105750 N\n0.882304 0.405217 0.394250 N\n0.587769 0.502169 0.223191 N\n0.087769 0.997831 0.276809 N\n0.412231 0.497831 0.776809 N\n0.912231 0.002169 0.723191 N\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Cu",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Cu-N",
"density": 2.7040792230206363,
"density_atomic": 0.031063479464754316,
"volume": 2832.908660468889,
"volume_molar": 19.38656217450761,
"formula_full": "Cu16 C24 Br40 N8",
"formula_reduced": "Cu2C3Br5N",
"formula_anonymous": "AB2C3D5",
"energy": -406.33171801,
"energy_per_atom": -4.617405886477273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.08371801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.010769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.962000Z",
"spacegroup": 14
},
{
"id": "mp-1368827",
"created_at": "2022-09-04T14:40:16.889323Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.302102 0.000000 0.000000\n-2.148801 5.694441 0.000000\n-1.034633 -3.000153 9.923834\nLi Mn O\n9 7 16\ndirect\n0.373820 0.806565 0.119843 Li\n0.121719 0.937872 0.376846 Li\n0.878281 0.062128 0.623154 Li\n0.626180 0.193435 0.880157 Li\n0.373509 0.322498 0.121766 Li\n0.124977 0.438104 0.372210 Li\n0.875023 0.561896 0.627790 Li\n0.626491 0.677502 0.878234 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.242847 0.874104 0.753779 Mn\n0.757153 0.125896 0.246221 Mn\n0.498840 0.250708 0.498828 Mn\n0.240562 0.380614 0.754468 Mn\n0.759438 0.619386 0.245532 Mn\n0.501160 0.749292 0.501172 Mn\n0.700187 0.671454 0.068303 O\n0.465991 0.787605 0.316716 O\n0.200039 0.924581 0.566846 O\n0.938648 0.047673 0.822746 O\n0.726971 0.135427 0.064723 O\n0.447339 0.295499 0.315763 O\n0.197307 0.421391 0.571622 O\n0.968009 0.544240 0.806942 O\n0.061352 0.952327 0.177254 O\n0.799961 0.075419 0.433154 O\n0.534009 0.212395 0.683284 O\n0.299813 0.328546 0.931697 O\n0.031991 0.455760 0.193058 O\n0.802693 0.578609 0.428378 O\n0.552661 0.704501 0.684237 O\n0.273029 0.864573 0.935277 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.896203582242669,
"density_atomic": 0.10680001443754902,
"volume": 299.62542766051683,
"volume_molar": 5.638707814521343,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -175.75285242,
"energy_per_atom": -5.492276638125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.08485242,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.4778659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.566000Z",
"spacegroup": 2
},
{
"id": "mp-26019",
"created_at": "2022-09-04T14:40:16.891852Z",
"structure_string": "Li4 Mn4 P12 O36\n1.0\n9.858057 0.000000 0.000000\n-3.226855 9.049145 0.000000\n-2.390413 -4.034748 8.275591\nLi Mn P O\n4 4 12 36\ndirect\n0.502078 0.930358 0.345085 Li\n0.333428 0.143910 0.351741 Li\n0.666572 0.856090 0.648259 Li\n0.497922 0.069642 0.654915 Li\n0.273463 0.234966 0.742922 Mn\n0.210475 0.301740 0.103474 Mn\n0.789525 0.698260 0.896526 Mn\n0.726537 0.765034 0.257078 Mn\n0.918080 0.086629 0.188265 P\n0.890393 0.148888 0.508521 P\n0.643538 0.384829 0.997767 P\n0.834168 0.210224 0.945786 P\n0.081920 0.913371 0.811735 P\n0.109607 0.851112 0.491479 P\n0.356462 0.615171 0.002233 P\n0.165832 0.789776 0.054214 P\n0.298198 0.669183 0.434377 P\n0.412080 0.577540 0.696118 P\n0.587920 0.422460 0.303882 P\n0.701802 0.330817 0.565623 P\n0.920149 0.184365 0.360982 O\n0.823690 0.155998 0.089044 O\n0.800303 0.368025 0.004411 O\n0.960672 0.824791 0.375086 O\n0.079851 0.815635 0.639018 O\n0.998250 0.272155 0.956419 O\n0.176310 0.844002 0.910956 O\n0.199697 0.631975 0.995589 O\n0.001750 0.727845 0.043581 O\n0.039328 0.175209 0.624914 O\n0.145817 0.701957 0.407889 O\n0.186066 0.096174 0.878724 O\n0.321526 0.438929 0.967987 O\n0.378788 0.650724 0.853657 O\n0.293562 0.609810 0.575336 O\n0.298183 0.922620 0.210734 O\n0.084244 0.142180 0.198655 O\n0.262489 0.530047 0.282553 O\n0.446358 0.827993 0.500306 O\n0.359902 0.396411 0.639145 O\n0.254825 0.013598 0.559266 O\n0.579783 0.687991 0.730687 O\n0.506042 0.250832 0.845179 O\n0.493958 0.749168 0.154821 O\n0.420217 0.312009 0.269313 O\n0.745175 0.986402 0.440734 O\n0.640098 0.603589 0.360855 O\n0.553642 0.172007 0.499694 O\n0.737511 0.469953 0.717447 O\n0.915756 0.857820 0.801345 O\n0.701817 0.077380 0.789266 O\n0.706438 0.390190 0.424664 O\n0.621212 0.349276 0.146343 O\n0.678474 0.561071 0.032013 O\n0.813934 0.903826 0.121276 O\n0.854183 0.298043 0.592111 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.6883414204791363,
"density_atomic": 0.07585603462236065,
"volume": 738.2405405026598,
"volume_molar": 7.938907945795532,
"formula_full": "Li4 Mn4 P12 O36",
"formula_reduced": "LiMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -434.88789301,
"energy_per_atom": -7.765855232321429,
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"updated_at": "2021-11-28T01:34:54.668000Z",
"spacegroup": 2
}
]
}