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{
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{
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"structure_string": "Th2 Mn2 Se6\n1.0\n2.026168 -6.367614 0.000000\n2.026168 6.367614 0.000000\n0.000000 0.000000 9.370087\nTh Mn Se\n2 2 6\ndirect\n0.750677 0.249323 0.250000 Th\n0.249323 0.750677 0.750000 Th\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.917840 0.082160 0.750000 Se\n0.082160 0.917840 0.250000 Se\n0.643074 0.356926 0.942238 Se\n0.356926 0.643074 0.057762 Se\n0.356926 0.643074 0.442238 Se\n0.643074 0.356926 0.557762 Se\n",
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{
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{
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"structure_string": "K16 Nb16 N32\n1.0\n5.974729 0.000000 0.000000\n0.000000 11.953375 0.000000\n0.000000 0.000000 16.825295\nK Nb N\n16 16 32\ndirect\n0.263599 0.001232 0.440458 K\n0.763599 0.498768 0.559542 K\n0.736401 0.501232 0.059542 K\n0.236401 0.998768 0.940458 K\n0.736401 0.998768 0.559542 K\n0.236401 0.501232 0.440458 K\n0.263599 0.498768 0.940458 K\n0.763599 0.001232 0.059542 K\n0.276470 0.262728 0.315586 K\n0.776470 0.237272 0.684414 K\n0.723530 0.762728 0.184414 K\n0.223530 0.737272 0.815586 K\n0.723530 0.737272 0.684414 K\n0.223530 0.762728 0.315586 K\n0.276470 0.237272 0.815586 K\n0.776470 0.262728 0.184414 K\n0.767056 0.011000 0.310344 Nb\n0.267056 0.489000 0.689656 Nb\n0.232944 0.511000 0.189656 Nb\n0.732944 0.989000 0.810344 Nb\n0.232944 0.989000 0.689656 Nb\n0.732944 0.511000 0.310344 Nb\n0.767056 0.489000 0.810344 Nb\n0.267056 0.011000 0.189656 Nb\n0.761208 0.265816 0.435120 Nb\n0.261208 0.234184 0.564880 Nb\n0.238792 0.765816 0.064880 Nb\n0.738792 0.734184 0.935120 Nb\n0.238792 0.734184 0.564880 Nb\n0.738792 0.765816 0.435120 Nb\n0.761208 0.234184 0.935120 Nb\n0.261208 0.265816 0.064880 Nb\n0.039290 0.298435 0.492442 N\n0.539290 0.201565 0.507558 N\n0.960710 0.798435 0.007558 N\n0.460710 0.701565 0.992442 N\n0.960710 0.701565 0.507558 N\n0.460710 0.798435 0.492442 N\n0.039290 0.201565 0.992442 N\n0.539290 0.298435 0.007558 N\n0.644045 0.407705 0.395343 N\n0.144045 0.092295 0.604657 N\n0.355955 0.907705 0.104657 N\n0.855955 0.592295 0.895343 N\n0.355955 0.592295 0.604657 N\n0.855955 0.907705 0.395343 N\n0.644045 0.092295 0.895343 N\n0.144045 0.407705 0.104657 N\n0.815402 0.165522 0.344897 N\n0.315402 0.334478 0.655103 N\n0.184598 0.665522 0.155103 N\n0.684598 0.834478 0.844897 N\n0.184598 0.834478 0.655103 N\n0.684598 0.665522 0.344897 N\n0.815402 0.334478 0.844897 N\n0.315402 0.165522 0.155103 N\n0.548453 0.483909 0.216276 N\n0.048453 0.016091 0.783724 N\n0.451547 0.983909 0.283724 N\n0.951547 0.516091 0.716276 N\n0.451547 0.516091 0.783724 N\n0.951547 0.983909 0.216276 N\n0.548453 0.016091 0.716276 N\n0.048453 0.483909 0.283724 N\n",
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{
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{
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"structure_string": "Ga12 N4 O12\n1.0\n6.397085 0.000000 0.000000\n0.000000 8.094025 0.000000\n0.000000 3.951021 7.143336\nGa N O\n12 4 12\ndirect\n0.257397 0.843510 0.752024 Ga\n0.742603 0.843510 0.752024 Ga\n0.000000 0.579075 0.156876 Ga\n0.500000 0.594093 0.162399 Ga\n0.500000 0.244415 0.591032 Ga\n0.000000 0.242899 0.598646 Ga\n0.744395 0.747515 0.406965 Ga\n0.255605 0.747515 0.406965 Ga\n0.750983 0.404742 0.848476 Ga\n0.249017 0.404742 0.848476 Ga\n0.500000 0.160302 0.231150 Ga\n0.000000 0.161670 0.230996 Ga\n0.500000 0.982738 0.696413 N\n0.500000 0.686373 0.330567 N\n0.500000 0.330716 0.976325 N\n0.000000 0.346985 0.982993 N\n0.000000 0.976468 0.706353 O\n0.753731 0.670323 0.020833 O\n0.246269 0.670323 0.020833 O\n0.248268 0.322962 0.657754 O\n0.751732 0.322962 0.657754 O\n0.000000 0.324558 0.342245 O\n0.500000 0.330720 0.329773 O\n0.757493 0.668537 0.664815 O\n0.242507 0.668537 0.664815 O\n0.000000 0.692974 0.320571 O\n0.754799 0.015783 0.321356 O\n0.245201 0.015783 0.321356 O\n",
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"elements": [
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],
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"density": 4.869778799638237,
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"volume_molar": 7.955007845719602,
"formula_full": "Ga12 N4 O12",
"formula_reduced": "Ga3NO3",
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"updated_at": "2021-11-28T01:39:21.039000Z",
"spacegroup": 6
},
{
"id": "mp-1175593",
"created_at": "2022-09-04T14:48:22.593852Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.908598 0.000000 0.000000\n1.470756 6.266255 0.000000\n1.947156 0.111392 7.625623\nLi Mn Co O\n9 2 5 16\ndirect\n0.067913 0.125319 0.619611 Li\n0.811533 0.617196 0.126713 Li\n0.551976 0.127952 0.614512 Li\n0.928911 0.881716 0.372112 Li\n0.686930 0.374860 0.883818 Li\n0.447424 0.885951 0.374316 Li\n0.313110 0.617361 0.125280 Li\n0.191215 0.372602 0.880352 Li\n0.624841 0.247880 0.251104 Li\n0.996995 0.002314 0.003252 Mn\n0.746009 0.501571 0.496739 Mn\n0.504597 0.000335 0.007176 Co\n0.250075 0.496725 0.496355 Co\n0.375815 0.750380 0.749462 Co\n0.121775 0.250122 0.250401 Co\n0.876480 0.749890 0.750149 Co\n0.274929 0.042573 0.816081 O\n0.018302 0.548007 0.315407 O\n0.795383 0.042993 0.833933 O\n0.144057 0.790483 0.569807 O\n0.911228 0.294416 0.054634 O\n0.646638 0.800333 0.569628 O\n0.534028 0.557626 0.339894 O\n0.391247 0.288727 0.068933 O\n0.855771 0.207490 0.433988 O\n0.605864 0.709994 0.931492 O\n0.335676 0.209336 0.439439 O\n0.736014 0.937750 0.175674 O\n0.482547 0.452759 0.685927 O\n0.208031 0.953869 0.169354 O\n0.110173 0.700872 0.929170 O\n0.954517 0.460601 0.665288 O\n",
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"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.252266126960829,
"density_atomic": 0.11333972132136748,
"volume": 282.33702736277303,
"volume_molar": 5.3133541266830955,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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"updated_at": "2021-11-28T01:39:15.492000Z",
"spacegroup": 1
},
{
"id": "mp-505345",
"created_at": "2022-09-04T14:48:22.759698Z",
"structure_string": "Sr1 V2 P4 O14\n1.0\n4.890424 0.000000 0.000000\n-1.983475 -6.913478 0.000000\n-0.401986 0.038781 -8.057135\nSr V P O\n1 2 4 14\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.982442 0.387523 0.248690 P\n0.017558 0.612477 0.751310 P\n0.383837 0.777102 0.292864 P\n0.616163 0.222898 0.707136 P\n0.079967 0.788753 0.642024 O\n0.920033 0.211247 0.357976 O\n0.283819 0.549743 0.797585 O\n0.716181 0.450257 0.202415 O\n0.131782 0.346223 0.092558 O\n0.868218 0.653777 0.907442 O\n0.206723 0.561203 0.346819 O\n0.516537 0.234459 0.886006 O\n0.483463 0.765541 0.113994 O\n0.821134 0.093512 0.710697 O\n0.178866 0.906488 0.289303 O\n0.379243 0.168202 0.574239 O\n0.620757 0.831798 0.425761 O\n0.793277 0.438797 0.653181 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "O-P-Sr-V",
"density": 3.275779448192798,
"density_atomic": 0.07708955789069064,
"volume": 272.4104350134815,
"volume_molar": 7.811876114971515,
"formula_full": "Sr1 V2 P4 O14",
"formula_reduced": "SrV2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -170.58964089,
"energy_per_atom": -8.123316232857142,
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"updated_at": "2021-11-28T01:38:57.933000Z",
"spacegroup": 2
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{
"id": "mp-1038828",
"created_at": "2022-09-04T14:48:22.799981Z",
"structure_string": "Ca2 Zn2\n1.0\n3.672818 0.000000 0.000000\n0.000000 5.226259 0.000000\n0.000000 0.000000 5.239220\nCa Zn\n2 2\ndirect\n0.000000 0.750000 0.245024 Ca\n0.000000 0.250000 0.754976 Ca\n0.500000 0.250000 0.261463 Zn\n0.500000 0.750000 0.738537 Zn\n",
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"density": 3.483542092521346,
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"volume": 100.56734201345715,
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"formula_full": "Ca2 Zn2",
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]
}